 

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


          programm execution  on    02/12/2025    at   11:11:17

          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  2.51054396669101  2.85468900252084
                    2  2.52184947363460  2.86754426686513


 *******************************************************************************
                                 <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   2.47057   2.51054    721   2.85469   0.020645102
           2    714   2.48158   2.52185    721   2.86754   0.020651342

          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 2.8547  1   4                     1    1   1
                                               1 Al     3 0.30
                                               2 Ti     4 0.21
                                               3 V      5 0.24
                                               4 Cr     6 0.26
     2   4   2     0    0    0 2.8675  1   4                     2    1   2
                                               5 Al     3 0.20
                                               6 Ti     4 0.29
                                               7 V      5 0.26
                                               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   2.5105  2.8547   1  0.300   1
     2  Ti_1    4   4  18   1   2.5105  2.8547   1  0.205   1
     3  V_1     4   5  18   1   2.5105  2.8547   1  0.239   1
     4  Cr_1    4   6  18   1   2.5105  2.8547   1  0.255   1
     5  Al_2    4   3  10   2   2.5218  2.8675   1  0.200   2
     6  Ti_2    4   4  18   2   2.5218  2.8675   1  0.295   2
     7  V_2     4   5  18   2   2.5218  2.8675   1  0.261   2
     8  Cr_2    4   6  18   2   2.5218  2.8675   1  0.245   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_eta0.2.pot
  


 *******************************************************************************
                            parameters for SCF-cycle
 *******************************************************************************
          pot-file  :  AlTiVCr_eta0.2.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     :     -0.1027     -0.0544      0.0000
     type  2 Ti_1     :      0.1584      0.2067      0.0000
     type  3 V_1      :      0.0618      0.1101      0.0000
     type  4 Cr_1     :     -0.2521     -0.2038      0.6000
     type  5 Al_2     :     -0.1321     -0.0838      0.0000
     type  6 Ti_2     :      0.1289      0.1771      0.0000
     type  7 V_2      :      0.0318      0.0801      0.0000
     type  8 Cr_2     :     -0.2801     -0.2319      0.6000
     sum              :     -0.0966     -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  13.05440   0.05440   0.00000    1  -0.00044   0.00031
       2   721  22  21.79331  -0.20669   0.00000    1  -0.00044   0.00031
       3   721  23  22.88995  -0.11005  -0.00000    1  -0.00044   0.00031
       4   721  24  24.20378   0.20378  -0.00000    1  -0.00044   0.00031
       5   721  13  13.08384   0.08384   0.00000    2   0.00044  -0.00031
       6   721  22  21.82287  -0.17713   0.00000    2   0.00044  -0.00031
       7   721  23  22.91992  -0.08008  -0.00000    2   0.00044  -0.00031
       8   721  24  24.23185   0.23185   0.00000    2   0.00044  -0.00031

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


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



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.691

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.261167     2     2    core     -
          Al     1  13   2  s  1/2      -6.616183     2     4    core     -
          Al     1  13   2  p  1/2      -3.861344
          Al     1  13   2  p  3/2      -3.829063     6    10    core     -

          Ti     2  22   1  s  1/2    -355.682834     2     2    core     -
          Ti     2  22   2  s  1/2     -38.176705     2     4    core     -
          Ti     2  22   2  p  1/2     -31.734221
          Ti     2  22   2  p  3/2     -31.311135     6    10    core     -
          Ti     2  22   3  s  1/2      -3.437454     2    12    core     -
          Ti     2  22   3  p  1/2      -1.756188
          Ti     2  22   3  p  3/2      -1.708380     6    18    core     -

          V      3  23   1  s  1/2    -392.032827     2     2    core     -
          V      3  23   2  s  1/2     -42.968631     2     4    core     -
          V      3  23   2  p  1/2     -36.094755
          V      3  23   2  p  3/2     -35.574372     6    10    core     -
          V      3  23   3  s  1/2      -3.957218     2    12    core     -
          V      3  23   3  p  1/2      -2.105678
          V      3  23   3  p  3/2      -2.044878     6    18    core     -

          Cr     4  24   1  s  1/2    -429.775195     2     2    core     -
          Cr     4  24   2  s  1/2     -47.562777     2     4    core     -
          Cr     4  24   2  p  1/2     -40.256632
          Cr     4  24   2  p  3/2     -39.622658     6    10    core     -
          Cr     4  24   3  s  1/2      -4.086741     2    12    core     -
          Cr     4  24   3  p  1/2      -2.070812
          Cr     4  24   3  p  3/2      -1.996236     6    18    core     -

          Al     5  13   1  s  1/2    -109.244924     2     2    core     -
          Al     5  13   2  s  1/2      -6.599653     2     4    core     -
          Al     5  13   2  p  1/2      -3.844816
          Al     5  13   2  p  3/2      -3.812533     6    10    core     -

          Ti     6  22   1  s  1/2    -355.666669     2     2    core     -
          Ti     6  22   2  s  1/2     -38.160456     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717990
          Ti     6  22   2  p  3/2     -31.294903     6    10    core     -
          Ti     6  22   3  s  1/2      -3.420533     2    12    core     -
          Ti     6  22   3  p  1/2      -1.739201
          Ti     6  22   3  p  3/2      -1.691386     6    18    core     -

          V      7  23   1  s  1/2    -392.016407     2     2    core     -
          V      7  23   2  s  1/2     -42.952142     2     4    core     -
          V      7  23   2  p  1/2     -36.078281
          V      7  23   2  p  3/2     -35.557896     6    10    core     -
          V      7  23   3  s  1/2      -3.940118     2    12    core     -
          V      7  23   3  p  1/2      -2.088498
          V      7  23   3  p  3/2      -2.027687     6    18    core     -

          Cr     8  24   1  s  1/2    -429.760075     2     2    core     -
          Cr     8  24   2  s  1/2     -47.547593     2     4    core     -
          Cr     8  24   2  p  1/2     -40.241460
          Cr     8  24   2  p  3/2     -39.607485     6    10    core     -
          Cr     8  24   3  s  1/2      -4.071020     2    12    core     -
          Cr     8  24   3  p  1/2      -2.055004
          Cr     8  24   3  p  3/2      -1.980415     6    18    core     -



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



 *******************************************************************************
          Fermi energy fixed by <SCFINITPOT>
          EFERMI =   0.742958 Ry    using DOS
          DOS written to file  AlTiVCr_eta0.2_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    -109.26116674      -345264.400    -0.997
   1   1s1/2  1/2  -1   1    -109.26116674       345264.400     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.61618350       -23313.404    -1.000
   1   2s1/2  1/2  -1   1      -6.61618350        23313.404     1.000
                                                      0.000     0.000

   1   2p3/2 -3/2  -2  19      -3.82906314        -3539.088    -1.000
   1   2p3/2 -1/2  -2   1      -3.82906314        -1179.696    -0.333
   1   2p1/2 -1/2   1   4      -3.86134399        -5997.296     0.333
   1   2p3/2  1/2  -2   1      -3.82906314         1179.696     0.333
   1   2p1/2  1/2   1   1      -3.86134399         5997.296    -0.333
   1   2p3/2  3/2  -2   1      -3.82906314         3539.088     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.68283386     -1761376.224    -0.992
   2   1s1/2  1/2  -1   1    -355.68283386      1761376.224     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.17670481      -154137.787    -0.999
   2   2s1/2  1/2  -1   1     -38.17670481       154137.787     0.999
                                                     -0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.31113497       -25850.693    -0.998
   2   2p3/2 -1/2  -2   1     -31.31113497        -8616.898    -0.333
   2   2p1/2 -1/2   1   4     -31.73422068       -45075.652     0.332
   2   2p3/2  1/2  -2   1     -31.31113497         8616.898     0.333
   2   2p1/2  1/2   1   1     -31.73422068        45075.652    -0.332
   2   2p3/2  3/2  -2   1     -31.31113497        25850.693     0.998
                                                      0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.43745438       -21130.560    -1.000
   2   3s1/2  1/2  -1   1      -3.43745438        21130.560     1.000
                                                      0.000     0.000

   2   3p3/2 -3/2  -2  13      -1.70838044        -2947.832    -1.000
   2   3p3/2 -1/2  -2   1      -1.70838044         -982.611    -0.333
   2   3p1/2 -1/2   1   4      -1.75618829        -5155.122     0.333
   2   3p3/2  1/2  -2   1      -1.70838044          982.611     0.333
   2   3p1/2  1/2   1   1      -1.75618829         5155.122    -0.333
   2   3p3/2  3/2  -2   1      -1.70838044         2947.832     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    -392.03282662     -2023761.305    -0.991
   3   1s1/2  1/2  -1   1    -392.03282662      2023761.305     0.991
                                                      0.000     0.000

   3   2s1/2 -1/2  -1   7     -42.96863071      -180159.349    -0.998
   3   2s1/2  1/2  -1   1     -42.96863071       180159.349     0.998
                                                     -0.000     0.000

   3   2p3/2 -3/2  -2   9     -35.57437165       -30280.179    -0.998
   3   2p3/2 -1/2  -2   1     -35.57437165       -10093.393    -0.333
   3   2p1/2 -1/2   1   4     -36.09475492       -53020.962     0.332
   3   2p3/2  1/2  -2   1     -35.57437165        10093.393     0.333
   3   2p1/2  1/2   1   1     -36.09475492        53020.962    -0.332
   3   2p3/2  3/2  -2   1     -35.57437165        30280.179     0.998
                                                     -0.000     0.000

   3   3s1/2 -1/2  -1  10      -3.95721781       -25217.610    -1.000
   3   3s1/2  1/2  -1   1      -3.95721781        25217.610     1.000
                                                     -0.000    -0.000

   3   3p3/2 -3/2  -2  14      -2.04487751        -3562.364    -1.000
   3   3p3/2 -1/2  -2   1      -2.04487751        -1187.455    -0.333
   3   3p1/2 -1/2   1   4      -2.10567838        -6258.650     0.333
   3   3p3/2  1/2  -2   1      -2.04487751         1187.455     0.333
   3   3p1/2  1/2   1   1      -2.10567838         6258.650    -0.333
   3   3p3/2  3/2  -2   1      -2.04487751         3562.364     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    -429.77506494     -2312263.177    -0.990
   4   1s1/2  1/2  -1   2    -429.77532588      2312259.861     0.990
                                                     -3.316     0.000

   4   2s1/2 -1/2  -1   7     -47.55458067      -209199.842    -0.998
   4   2s1/2  1/2  -1   3     -47.57097541       209110.432     0.998
                                                    -89.409     0.000

   4   2p3/2 -3/2  -2   9     -39.61619718       -35211.640    -0.998
   4   2p3/2 -1/2  -2   4     -39.62044845       -11540.083    -0.350
   4   2p1/2 -1/2   1   5     -40.25879707       -62101.504     0.349
   4   2p3/2  1/2  -2   3     -39.62475577        11941.322     0.315
   4   2p1/2  1/2   1   3     -40.25458246        61715.615    -0.314
   4   2p3/2  3/2  -2   3     -39.62912144        35196.519     0.998
                                                      0.229     0.000

   4   3s1/2 -1/2  -1  11      -4.06733320       -29421.870    -1.000
   4   3s1/2  1/2  -1   3      -4.10614874        29457.050     1.000
                                                     35.181    -0.000

   4   3p3/2 -3/2  -2  15      -1.97735530        -4162.388    -1.000
   4   3p3/2 -1/2  -2   4      -1.98643602        -1139.854    -0.665
   4   3p1/2 -1/2   1   5      -2.08064120        -7613.955     0.665
   4   3p3/2  1/2  -2   4      -1.99776413         2404.485    -0.181
   4   3p1/2  1/2   1   4      -2.06925974         6341.128     0.182
   4   3p3/2  3/2  -2   3      -2.01511904         4170.666     1.000
                                                      0.081    -0.000

  ---------------------------------------------------------
                                                    -57.235
                                      (S)           -57.545
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00005965

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.24492413      -345264.442    -0.997
   5   1s1/2  1/2  -1   1    -109.24492413       345264.442     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.59965277       -23314.512    -1.000
   5   2s1/2  1/2  -1   1      -6.59965277        23314.512     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  19      -3.81253265        -3539.332    -1.000
   5   2p3/2 -1/2  -2   1      -3.81253265        -1179.777    -0.333
   5   2p1/2 -1/2   1   4      -3.84481592        -5997.704     0.333
   5   2p3/2  1/2  -2   1      -3.81253265         1179.777     0.333
   5   2p1/2  1/2   1   1      -3.84481592         5997.704    -0.333
   5   2p3/2  3/2  -2   1      -3.81253265         3539.332     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    -355.66666939     -1761376.251    -0.992
   6   1s1/2  1/2  -1   1    -355.66666939      1761376.251     0.992
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   8     -38.16045573      -154138.206    -0.999
   6   2s1/2  1/2  -1   1     -38.16045573       154138.206     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29490306       -25850.767    -0.998
   6   2p3/2 -1/2  -2   1     -31.29490306        -8616.922    -0.333
   6   2p1/2 -1/2   1   4     -31.71799005       -45075.778     0.332
   6   2p3/2  1/2  -2   1     -31.29490306         8616.922     0.333
   6   2p1/2  1/2   1   1     -31.71799005        45075.778    -0.332
   6   2p3/2  3/2  -2   1     -31.29490306        25850.767     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.42053345       -21132.674    -1.000
   6   3s1/2  1/2  -1   1      -3.42053345        21132.674     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  13      -1.69138573        -2947.877    -1.000
   6   3p3/2 -1/2  -2   1      -1.69138573         -982.626    -0.333
   6   3p1/2 -1/2   1   4      -1.73920051        -5155.250     0.333
   6   3p3/2  1/2  -2   1      -1.69138573          982.626     0.333
   6   3p1/2  1/2   1   1      -1.73920051         5155.250    -0.333
   6   3p3/2  3/2  -2   1      -1.69138573         2947.877     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.01640746     -2023761.338    -0.991
   7   1s1/2  1/2  -1   1    -392.01640746      2023761.338     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -42.95214243      -180159.716    -0.998
   7   2s1/2  1/2  -1   1     -42.95214243       180159.716     0.998
                                                     -0.000    -0.000

   7   2p3/2 -3/2  -2   9     -35.55789641       -30280.243    -0.998
   7   2p3/2 -1/2  -2   1     -35.55789641       -10093.414    -0.333
   7   2p1/2 -1/2   1   4     -36.07828082       -53021.071     0.332
   7   2p3/2  1/2  -2   1     -35.55789641        10093.414     0.333
   7   2p1/2  1/2   1   1     -36.07828082        53021.071    -0.332
   7   2p3/2  3/2  -2   1     -35.55789641        30280.243     0.998
                                                     -0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94011785       -25220.098    -1.000
   7   3s1/2  1/2  -1   1      -3.94011785        25220.098     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.02768707        -3562.664    -1.000
   7   3p3/2 -1/2  -2   1      -2.02768707        -1187.555    -0.333
   7   3p1/2 -1/2   1   4      -2.08849788        -6259.199     0.333
   7   3p3/2  1/2  -2   1      -2.02768707         1187.555     0.333
   7   3p1/2  1/2   1   1      -2.08849788         6259.199    -0.333
   7   3p3/2  3/2  -2   1      -2.02768707         3562.664     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    -429.75994494     -2312263.204    -0.990
   8   1s1/2  1/2  -1   2    -429.76020554      2312259.893     0.990
                                                     -3.312     0.000

   8   2s1/2 -1/2  -1   7     -47.53940682      -209200.115    -0.998
   8   2s1/2  1/2  -1   3     -47.55578005       209110.823     0.998
                                                    -89.293     0.000

   8   2p3/2 -3/2  -2   9     -39.60103257       -35211.688    -0.998
   8   2p3/2 -1/2  -2   4     -39.60527833       -11540.350    -0.350
   8   2p1/2 -1/2   1   5     -40.24362215       -62101.365     0.349
   8   2p3/2  1/2  -2   3     -39.60957999        11941.062     0.315
   8   2p1/2  1/2   1   3     -40.23941307        61715.983    -0.314
   8   2p3/2  3/2  -2   3     -39.61393985        35196.586     0.998
                                                      0.228     0.000

   8   3s1/2 -1/2  -1  11      -4.05163559       -29424.518    -1.000
   8   3s1/2  1/2  -1   3      -4.09040466        29459.622     1.000
                                                     35.104    -0.000

   8   3p3/2 -3/2  -2  15      -1.96155638        -4162.830    -1.000
   8   3p3/2 -1/2  -2   4      -1.97063033        -1139.984    -0.665
   8   3p1/2 -1/2   1   5      -2.06481789        -7614.735     0.665
   8   3p3/2  1/2  -2   4      -1.98194832         2402.985    -0.181
   8   3p1/2  1/2   1   4      -2.05344668         6343.549     0.181
   8   3p3/2  3/2  -2   3      -1.99927675         4171.094     1.000
                                                      0.078    -0.000

  ---------------------------------------------------------
                                                    -57.194
                                      (S)           -57.500
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00005760


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0376902618
                  INT       -0.0376902618     RAT   1.0000000000
 IT   1  spin     DNS        0.0000066934
                  INT        0.0000066934     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011790
                  INT        0.0000011790     RAT   1.0000000000
 IT   2  charge   DNS       -0.0165277720
                  INT       -0.0165277720     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002745700
                  INT       -0.0002745700     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000283156
                  INT        0.0000283156     RAT   1.0000000000
 IT   3  charge   DNS       -0.0112769914
                  INT       -0.0112769914     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005537630
                  INT       -0.0005537630     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000239170
                  INT        0.0000239170     RAT   1.0000000000
 IT   4  charge   DNS       -0.0734173856
                  INT       -0.0734173856     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011349779
                  INT       -0.0011349779     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000085048
                  INT        0.0000085048     RAT   1.0000000000
 IT   5  charge   DNS       -0.0381082171
                  INT       -0.0381082171     RAT   1.0000000000
 IT   5  spin     DNS        0.0000617241
                  INT        0.0000617241     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006768
                  INT        0.0000006768     RAT   0.9999999999
 IT   6  charge   DNS       -0.0454561741
                  INT       -0.0454561741     RAT   1.0000000000
 IT   6  spin     DNS        0.0008370275
                  INT        0.0008370275     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000243222
                  INT        0.0000243222     RAT   1.0000000000
 IT   7  charge   DNS       -0.0324543533
                  INT       -0.0324543533     RAT   1.0000000000
 IT   7  spin     DNS        0.0010243144
                  INT        0.0010243144     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000418459
                  INT        0.0000418459     RAT   1.0000000000
 IT   8  charge   DNS       -0.0716855823
                  INT       -0.0716855823     RAT   1.0000000000
 IT   8  spin     DNS       -0.0014591462
                  INT       -0.0014591462     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000099398
                  INT        0.0000099398     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.7780791193
 <SCF>:     TOTDOSEF    23.8691872436  TOTDOSEFX   23.8691872436

 <CHRDNS>:  TOTNOS       8.7780791193  DQ          -0.2219208807
 <CHRDNS>:  TOTDOS      23.8691872436  TOTDOSX     23.8691872436


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.22192088 els.
 E_F CORRECTION      0.00929738
 NEW FERMI ENERGY    0.75225505


  33 E= 0.7523 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2091   1.0194   -0.0028  -0.0009   0.00000  0.00000    -3.08 s      0.00
  p    1.5660   1.4991   -0.0293   0.0015  -0.00006  0.00001    -0.01 ns    -0.00
  d    1.6478   0.3704    0.0128   0.0021   0.00002  0.00001    -0.02 cor   -0.00
  f    0.3459   0.0687    0.0027   0.0004   0.00000  0.00000   -0.01
 sum   3.7688   2.9576   -0.0166   0.0031  -0.00004  0.00003    -3.11 v+c   -3.11
 E_band         1.38439838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7523 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1893   0.6321   -0.0036  -0.0001   0.00000  0.00000    -1.46 s      0.00
  p    1.7077   0.8473   -0.0279   0.0030   0.00018  0.00001    -0.01 ns    -0.00
  d   11.9874   4.6774   -0.1602  -0.0035  -0.00384  0.00015     0.03 cor   -0.00
  f    0.4047   0.0828    0.0029   0.0005  -0.00000  0.00000   -0.01
 sum  14.2892   6.2397   -0.1887  -0.0002  -0.00365  0.00016    -1.44 v+c   -1.44
 E_band         3.65364783 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7523 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1907   0.6718   -0.0035  -0.0002   0.00000  0.00000    -2.06 s     -0.00
  p    1.6574   0.9065   -0.0283   0.0028   0.00014  0.00001    -0.01 ns    -0.00
  d   13.4184   5.4084   -0.1542  -0.0073  -0.00705  0.00013     0.05 cor   -0.00
  f    0.3855   0.0784    0.0028   0.0005  -0.00000  0.00000   -0.01
 sum  15.6521   7.0651   -0.1832  -0.0043  -0.00691  0.00015    -2.02 v+c   -2.02
 E_band         4.14722703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7523 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5514   -0.0062   0.0055   0.00000 -0.00000    28.63 s    -57.54
  p    1.8791   0.6860   -0.0300   0.0110   0.00051 -0.00005    -0.18 ns     0.31
  d    5.9745   0.9506    0.5204   0.0634  -0.01690 -0.00103    -0.51 cor  -57.23
  f    0.3207   0.0657    0.0037   0.0006  -0.00000  0.00001   -0.01
 sum   8.4068   2.2538    0.4879   0.0806  -0.01638 -0.00108    27.94 v+c  -29.30
 E_band         1.29813144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7523 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3165   1.0014   -0.0034  -0.0008   0.00000  0.00000    -2.68 s      0.00
  p    1.7169   1.4541   -0.0164   0.0026   0.00010  0.00001    -0.01 ns    -0.00
  d    1.4140   0.3734    0.0063   0.0020   0.00042  0.00002    -0.02 cor    0.00
  f    0.2641   0.0688    0.0002   0.0003   0.00014  0.00001   -0.00
 sum   3.7115   2.8976   -0.0133   0.0041   0.00066  0.00003    -2.72 v+c   -2.72
 E_band         1.35309339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7523 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2626   0.6185   -0.0027   0.0001   0.00000  0.00000    -0.22 s      0.00
  p    1.6608   0.8334   -0.0055   0.0035   0.00031  0.00001    -0.02 ns    -0.00
  d   16.7123   4.2898    0.0143   0.0047   0.00151  0.00019     0.02 cor   -0.00
  f    0.3160   0.0826    0.0003   0.0004   0.00016  0.00001   -0.01
 sum  18.9516   5.8243    0.0064   0.0087   0.00198  0.00021    -0.22 v+c   -0.22
 E_band         3.40602818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7523 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2677   0.6566   -0.0028   0.0000   0.00000  0.00000    -0.84 s      0.00
  p    1.6431   0.8887   -0.0071   0.0035   0.00029  0.00001    -0.02 ns    -0.00
  d   20.7453   5.0584   -0.0592   0.0014   0.00107  0.00031     0.08 cor   -0.00
  f    0.3002   0.0783    0.0003   0.0004   0.00015  0.00001   -0.00
 sum  22.9564   6.6820   -0.0688   0.0053   0.00151  0.00033    -0.78 v+c   -0.78
 E_band         3.94397382 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7523 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3100   0.5353   -0.0040   0.0057   0.00000 -0.00000    28.89 s    -57.50
  p    1.7443   0.6727    0.0005   0.0111   0.00045 -0.00005    -0.18 ns     0.31
  d    4.2369   0.8825    0.2946   0.0523  -0.00768 -0.00078    -0.40 cor  -57.19
  f    0.2554   0.0658    0.0012   0.0006   0.00012  0.00001   -0.01
 sum   6.5466   2.1563    0.2923   0.0697  -0.00712 -0.00083    28.30 v+c  -28.89
 E_band         1.22392777 [Ry]
 -------------------------------------------------------------------------------
 TOT  23.8692   9.0000             0.0423           -0.00025
 E_band         5.09134632 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.957560063804465     
 <SCF>:   QEL    24.239685686207004     
 <SCF>:   QEL    25.065118025733685     
 <SCF>:   QEL    20.253778817688286     
 <SCF>:   QEL    12.897634802095238     
 <SCF>:   QEL    23.824272047447248     
 <SCF>:   QEL    24.682041825790265     
 <SCF>:   QEL    20.156349841820806     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95756  -0.04244  -0.00000    1  -0.01482   0.01038
       2   721  22  24.23969   2.23969  -0.00000    1  -0.01482   0.01038
       3   721  23  25.06512   2.06512   0.00000    1  -0.01482   0.01038
       4   721  24  20.25378  -3.74622   0.00000    1  -0.01482   0.01038
       5   721  13  12.89763  -0.10237  -0.00000    2   0.01482  -0.01038
       6   721  22  23.82427   1.82427   0.00000    2   0.01482  -0.01038
       7   721  23  24.68204   1.68204   0.00000    2   0.01482  -0.01038
       8   721  24  20.15635  -3.84365   0.00000    2   0.01482  -0.01038

     total energy       -3082.68212360

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.758413
 *******************************************************************************

     rms-error for type  1:  V =  7.9134D-01     B =  3.5970D-03
     rms-error for type  2:  V =  2.8639D+01     B =  3.4604D-03
     rms-error for type  3:  V =  2.5582D+01     B =  3.2068D-03
     rms-error for type  4:  V =  4.6759D+01     B =  6.5489D-02
     rms-error for type  5:  V =  2.0747D+00     B =  4.2364D-03
     rms-error for type  6:  V =  2.3395D+01     B =  5.2745D-03
     rms-error for type  7:  V =  2.0650D+01     B =  4.6837D-03
     rms-error for type  8:  V =  4.8992D+01     B =  6.8434D-02
     iter.   1     average:  V =  4.8992D+01     B =  6.8434D-02

     execution time for last iteration        16.363 sec


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


 *******************************************************************************
   1 ERR 0.490E+02 0.684E-01 EF  0.75226  0.00930 D  23.869 M   0.0423  -0.0002
     ETOT      -3082.68212360    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.553

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.271851     2     2    core     -
          Al     1  13   2  s  1/2      -6.625747     2     4    core     -
          Al     1  13   2  p  1/2      -3.870896
          Al     1  13   2  p  3/2      -3.838607     6    10    core     -

          Ti     2  22   1  s  1/2    -355.485948     2     2    core     -
          Ti     2  22   2  s  1/2     -37.984387     2     4    core     -
          Ti     2  22   2  p  1/2     -31.541028
          Ti     2  22   2  p  3/2     -31.118013     6    10    core     -
          Ti     2  22   3  s  1/2      -3.276673     2    12    core     -
          Ti     2  22   3  p  1/2      -1.599825
          Ti     2  22   3  p  3/2      -1.552504     6    18    core     -

          V      3  23   1  s  1/2    -391.850696     2     2    core     -
          V      3  23   2  s  1/2     -42.790661     2     4    core     -
          V      3  23   2  p  1/2     -35.915938
          V      3  23   2  p  3/2     -35.395625     6    10    core     -
          V      3  23   3  s  1/2      -3.808266     2    12    core     -
          V      3  23   3  p  1/2      -1.960159
          V      3  23   3  p  3/2      -1.899822     6    18    core     -

          Cr     4  24   1  s  1/2    -430.191595     2     2    core     -
          Cr     4  24   2  s  1/2     -47.970600     2     4    core     -
          Cr     4  24   2  p  1/2     -40.666636
          Cr     4  24   2  p  3/2     -40.032467     6    10    core     -
          Cr     4  24   3  s  1/2      -4.411653     2    12    core     -
          Cr     4  24   3  p  1/2      -2.387368
          Cr     4  24   3  p  3/2      -2.311421     6    18    core     -

          Al     5  13   1  s  1/2    -109.262043     2     2    core     -
          Al     5  13   2  s  1/2      -6.615131     2     4    core     -
          Al     5  13   2  p  1/2      -3.860309
          Al     5  13   2  p  3/2      -3.828015     6    10    core     -

          Ti     6  22   1  s  1/2    -355.509909     2     2    core     -
          Ti     6  22   2  s  1/2     -38.007375     2     4    core     -
          Ti     6  22   2  p  1/2     -31.564214
          Ti     6  22   2  p  3/2     -31.141182     6    10    core     -
          Ti     6  22   3  s  1/2      -3.291929     2    12    core     -
          Ti     6  22   3  p  1/2      -1.614040
          Ti     6  22   3  p  3/2      -1.566604     6    18    core     -

          V      7  23   1  s  1/2    -391.874480     2     2    core     -
          V      7  23   2  s  1/2     -42.813427     2     4    core     -
          V      7  23   2  p  1/2     -35.938921
          V      7  23   2  p  3/2     -35.418590     6    10    core     -
          V      7  23   3  s  1/2      -3.823110     2    12    core     -
          V      7  23   3  p  1/2      -1.974086
          V      7  23   3  p  3/2      -1.913626     6    18    core     -

          Cr     8  24   1  s  1/2    -430.186629     2     2    core     -
          Cr     8  24   2  s  1/2     -47.965328     2     4    core     -
          Cr     8  24   2  p  1/2     -40.661423
          Cr     8  24   2  p  3/2     -40.027249     6    10    core     -
          Cr     8  24   3  s  1/2      -4.404601     2    12    core     -
          Cr     8  24   3  p  1/2      -2.380105
          Cr     8  24   3  p  3/2      -2.304126     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.27185162      -345265.599    -0.997
   1   1s1/2  1/2  -1   2    -109.27185111       345265.596     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.62574702       -23317.187    -1.000
   1   2s1/2  1/2  -1   2      -6.62574665        23317.187     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  19      -3.83860684        -3539.935    -1.000
   1   2p3/2 -1/2  -2   3      -3.83860674        -1179.987    -0.333
   1   2p1/2 -1/2   1   6      -3.87089555        -5998.702     0.333
   1   2p3/2  1/2  -2   2      -3.83860665         1179.969     0.333
   1   2p1/2  1/2   1   3      -3.87089564         5998.721    -0.333
   1   2p3/2  3/2  -2   2      -3.83860655         3539.935     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    -355.48594711     -1761374.292    -0.992
   2   1s1/2  1/2  -1   2    -355.48594825      1761374.286     0.992
                                                     -0.006     0.000

   2   2s1/2 -1/2  -1   8     -37.98438979      -154114.749    -0.999
   2   2s1/2  1/2  -1   2     -37.98438484       154114.781     0.999
                                                      0.032    -0.000

   2   2p3/2 -3/2  -2  10     -31.11801429       -25846.629    -0.998
   2   2p3/2 -1/2  -2   3     -31.11801316        -8615.602    -0.333
   2   2p1/2 -1/2   1   5     -31.54102785       -45068.692     0.332
   2   2p3/2  1/2  -2   6     -31.11801203         8615.486     0.333
   2   2p1/2  1/2   1   2     -31.54102895        45068.802    -0.332
   2   2p3/2  3/2  -2   2     -31.11801090        25846.634     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.27667900       -21014.858    -1.000
   2   3s1/2  1/2  -1   3      -3.27666654        21014.845     1.000
                                                     -0.013     0.000

   2   3p3/2 -3/2  -2  14      -1.55250952        -2919.669    -1.000
   2   3p3/2 -1/2  -2   3      -1.55250569         -973.421    -0.333
   2   3p1/2 -1/2   1   5      -1.59982312        -5106.948     0.333
   2   3p3/2  1/2  -2   3      -1.55250186          973.023     0.333
   2   3p1/2  1/2   1   3      -1.59982697         5107.351    -0.333
   2   3p3/2  3/2  -2   3      -1.55249803         2919.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.85069538     -2023759.695    -0.991
   3   1s1/2  1/2  -1   1    -391.85069606      2023759.691     0.991
                                                     -0.004     0.000

   3   2s1/2 -1/2  -1   7     -42.79066640      -180136.828    -0.998
   3   2s1/2  1/2  -1   2     -42.79065540       180136.890     0.998
                                                      0.062    -0.000

   3   2p3/2 -3/2  -2   9     -35.39562928       -30276.272    -0.998
   3   2p3/2 -1/2  -2   3     -35.39562651       -10092.227    -0.333
   3   2p1/2 -1/2   1   5     -35.91593665       -53014.187     0.332
   3   2p3/2  1/2  -2   7     -35.39562375        10091.957     0.333
   3   2p1/2  1/2   1   2     -35.91593935        53014.446    -0.332
   3   2p3/2  3/2  -2   2     -35.39562098        30276.282     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.80827923       -25107.184    -1.000
   3   3s1/2  1/2  -1   3      -3.80825314        25107.156     1.000
                                                     -0.028     0.000

   3   3p3/2 -3/2  -2  14      -1.89983429        -3536.153    -1.000
   3   3p3/2 -1/2  -2   3      -1.89982603        -1179.125    -0.333
   3   3p1/2 -1/2   1   5      -1.96015473        -6213.439     0.333
   3   3p3/2  1/2  -2   3      -1.89981776         1178.308     0.334
   3   3p1/2  1/2   1   3      -1.96016304         6214.264    -0.333
   3   3p3/2  3/2  -2   3      -1.89980950         3536.145     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          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    -430.19147464     -2312262.799    -0.990
   4   1s1/2  1/2  -1   2    -430.19171555      2312259.657     0.990
                                                     -3.142     0.000

   4   2s1/2 -1/2  -1   7     -47.96278190      -209262.738    -0.998
   4   2s1/2  1/2  -1   3     -47.97841972       209177.374     0.998
                                                    -85.363     0.000

   4   2p3/2 -3/2  -2   9     -40.02630633       -35221.817    -0.998
   4   2p3/2 -1/2  -2   4     -40.03036220       -11552.389    -0.350
   4   2p1/2 -1/2   1   5     -40.66869786       -62110.925     0.348
   4   2p3/2  1/2  -2   3     -40.03446906        11934.934     0.315
   4   2p1/2  1/2   1   3     -40.66467950        61743.030    -0.314
   4   2p3/2  3/2  -2   3     -40.03862889        35207.385     0.998
                                                      0.218     0.000

   4   3s1/2 -1/2  -1  10      -4.39308635       -29746.761    -1.000
   4   3s1/2  1/2  -1   3      -4.43022068        29779.638     1.000
                                                     32.877    -0.000

   4   3p3/2 -3/2  -2  13      -2.29331873        -4237.756    -1.000
   4   3p3/2 -1/2  -2   4      -2.30218373        -1161.371    -0.652
   4   3p1/2 -1/2   1   5      -2.39663158        -7745.759     0.652
   4   3p3/2  1/2  -2   4      -2.31316660         2368.577    -0.151
   4   3p1/2  1/2   1   4      -2.38560015         6531.055     0.151
   4   3p3/2  3/2  -2   3      -2.32952579         4245.304     1.000
                                                      0.050    -0.000

  ---------------------------------------------------------
                                                    -55.359
                                      (S)           -55.628
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004422

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.26204314      -345265.940    -0.997
   5   1s1/2  1/2  -1   1    -109.26204318       345265.935     0.997
                                                     -0.004     0.000

   5   2s1/2 -1/2  -1  12      -6.61513081       -23319.175    -1.000
   5   2s1/2  1/2  -1   2      -6.61513111        23319.175     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.82801495        -3540.391    -1.000
   5   2p3/2 -1/2  -2   3      -3.82801512        -1180.114    -0.333
   5   2p1/2 -1/2   1   6      -3.86030871        -5999.493     0.333
   5   2p3/2  1/2  -2   3      -3.82801530         1180.146     0.333
   5   2p1/2  1/2   1   2      -3.86030854         5999.461    -0.333
   5   2p3/2  3/2  -2   2      -3.82801547         3540.391     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    -355.50990820     -1761374.634    -0.992
   6   1s1/2  1/2  -1   2    -355.50990978      1761374.626     0.992
                                                     -0.008     0.000

   6   2s1/2 -1/2  -1   8     -38.00737282      -154120.220    -0.999
   6   2s1/2  1/2  -1   2     -38.00737631       154120.209     0.999
                                                     -0.011     0.000

   6   2p3/2 -3/2  -2  10     -31.14118061       -25847.572    -0.998
   6   2p3/2 -1/2  -2   3     -31.14118176        -8615.798    -0.333
   6   2p1/2 -1/2   1   5     -31.56421480       -45070.400     0.332
   6   2p3/2  1/2  -2   6     -31.14118291         8615.916     0.333
   6   2p1/2  1/2   1   2     -31.56421366        45070.284    -0.332
   6   2p3/2  3/2  -2   2     -31.14118406        25847.570     0.998
                                                     -0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.29192356       -21042.565    -1.000
   6   3s1/2  1/2  -1   3      -3.29193405        21042.563     1.000
                                                     -0.002     0.000

   6   3p3/2 -3/2  -2  14      -1.56659893        -2925.884    -1.000
   6   3p3/2 -1/2  -2   3      -1.56660259         -975.105    -0.333
   6   3p1/2 -1/2   1   5      -1.61404142        -5117.987     0.333
   6   3p3/2  1/2  -2   3      -1.56660624          975.484     0.333
   6   3p1/2  1/2   1   3      -1.61403777         5117.609    -0.333
   6   3p3/2  3/2  -2   3      -1.56660990         2925.883     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.87447949     -2023760.058    -0.991
   7   1s1/2  1/2  -1   1    -391.87448063      2023760.052     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -42.81342757      -180142.853    -0.998
   7   2s1/2  1/2  -1   1     -42.81342732       180142.860     0.998
                                                      0.007    -0.000

   7   2p3/2 -3/2  -2   9     -35.41858988       -30277.296    -0.998
   7   2p3/2 -1/2  -2   3     -35.41858998       -10092.427    -0.333
   7   2p1/2 -1/2   1   5     -35.93892127       -53016.056     0.332
   7   2p3/2  1/2  -2   2     -35.41859009        10092.437     0.333
   7   2p1/2  1/2   1   2     -35.93892116        53016.044    -0.332
   7   2p3/2  3/2  -2   1     -35.41859019        30277.297     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.82310967       -25136.878    -1.000
   7   3s1/2  1/2  -1   2      -3.82311009        25136.871     1.000
                                                     -0.008     0.000

   7   3p3/2 -3/2  -2  14      -1.91362582        -3542.839    -1.000
   7   3p3/2 -1/2  -2   3      -1.91362617        -1180.929    -0.333
   7   3p1/2 -1/2   1   5      -1.97408666        -6225.346     0.333
   7   3p3/2  1/2  -2   2      -1.91362652         1180.963     0.333
   7   3p1/2  1/2   1   2      -1.97408633         6225.315    -0.333
   7   3p3/2  3/2  -2   2      -1.91362686         3542.835     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.18650876     -2312263.021    -0.990
   8   1s1/2  1/2  -1   2    -430.18674915      2312259.886     0.990
                                                     -3.135     0.000

   8   2s1/2 -1/2  -1   7     -47.95752611      -209264.122    -0.998
   8   2s1/2  1/2  -1   3     -47.97313181       209178.937     0.998
                                                    -85.185     0.000

   8   2p3/2 -3/2  -2   9     -40.02110090       -35222.062    -0.998
   8   2p3/2 -1/2  -2   4     -40.02514853       -11552.847    -0.349
   8   2p1/2 -1/2   1   5     -40.66348037       -62111.014     0.348
   8   2p3/2  1/2  -2   3     -40.02924694        11934.605     0.315
   8   2p1/2  1/2   1   3     -40.65947027        61743.876    -0.314
   8   2p3/2  3/2  -2   3     -40.03339811        35207.660     0.998
                                                      0.218     0.000

   8   3s1/2 -1/2  -1  10      -4.38607269       -29754.230    -1.000
   8   3s1/2  1/2  -1   3      -4.42313044        29787.025     1.000
                                                     32.795    -0.000

   8   3p3/2 -3/2  -2  13      -2.28605982        -4239.363    -1.000
   8   3p3/2 -1/2  -2   4      -2.29491330        -1161.870    -0.651
   8   3p1/2 -1/2   1   5      -2.38934420        -7748.542     0.651
   8   3p3/2  1/2  -2   4      -2.30587877         2366.388    -0.150
   8   3p1/2  1/2   1   4      -2.37833031         6536.542     0.150
   8   3p3/2  3/2  -2   3      -2.32219409         4246.892     1.000
                                                      0.047    -0.000

  ---------------------------------------------------------
                                                    -55.260
                                      (S)           -55.525
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004227


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0347584896
                  INT       -0.0347584896     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007470569
                  INT       -0.0007470569     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000026472
                  INT        0.0000026472     RAT   1.0000000000
 IT   2  charge   DNS       -0.0362464885
                  INT       -0.0362464885     RAT   1.0000000000
 IT   2  spin     DNS       -0.0014061135
                  INT       -0.0014061135     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001889852
                  INT       -0.0001889852     RAT   1.0000000000
 IT   3  charge   DNS       -0.0307101002
                  INT       -0.0307101002     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024378971
                  INT       -0.0024378971     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001597420
                  INT       -0.0001597420     RAT   1.0000000000
 IT   4  charge   DNS        0.0022724928
                  INT        0.0022724928     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004571958
                  INT       -0.0004571958     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000515994
                  INT        0.0000515994     RAT   1.0000000000
 IT   5  charge   DNS       -0.0345792937
                  INT       -0.0345792937     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006272580
                  INT       -0.0006272580     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000075474
                  INT       -0.0000075474     RAT   1.0000000000
 IT   6  charge   DNS       -0.0431119785
                  INT       -0.0431119785     RAT   1.0000000000
 IT   6  spin     DNS       -0.0028718689
                  INT       -0.0028718689     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001027838
                  INT       -0.0001027838     RAT   1.0000000000
 IT   7  charge   DNS       -0.0409024505
                  INT       -0.0409024505     RAT   1.0000000000
 IT   7  spin     DNS       -0.0040515358
                  INT       -0.0040515358     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000763290
                  INT       -0.0000763290     RAT   1.0000000000
 IT   8  charge   DNS       -0.0140272030
                  INT       -0.0140272030     RAT   1.0000000000
 IT   8  spin     DNS        0.0028562303
                  INT        0.0028562303     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002098163
                  INT       -0.0002098163     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9439898066
 <SCF>:     TOTDOSEF    29.0970805586  TOTDOSEFX   29.0970805586

 <CHRDNS>:  TOTNOS       8.9439898066  DQ          -0.0560101934
 <CHRDNS>:  TOTDOS      29.0970805586  TOTDOSX     29.0970805586


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.05601019 els.
 E_F CORRECTION      0.00192494
 NEW FERMI ENERGY    0.75417999


  33 E= 0.7542 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1650   1.0315    0.0040  -0.0024  -0.00000  0.00000    -6.32 s     -0.00
  p    1.3120   1.5674   -0.0380  -0.0088   0.00120  0.00000     0.04 ns    -0.00
  d    1.7701   0.3725   -0.0261   0.0028  -0.00517 -0.00011    -0.03 cor   -0.00
  f    0.3761   0.0655   -0.0118   0.0009  -0.00122  0.00002   -0.01
 sum   3.6231   3.0368   -0.0720  -0.0074  -0.00519 -0.00009    -6.32 v+c   -6.32
 E_band         1.44444510 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.5807   -0.0012  -0.0022   0.00000  0.00000   -11.00 s      0.01
  p    2.0718   0.7695   -0.1849  -0.0021   0.00162 -0.00004    -0.02 ns    -0.00
  d   14.1998   2.5876   -0.4942  -0.0157   0.01992 -0.00109    -0.17 cor    0.01
  f    0.4039   0.0747   -0.0126   0.0009  -0.00119  0.00002   -0.01
 sum  16.8509   4.0124   -0.6929  -0.0191   0.02034 -0.00111   -11.20 v+c  -11.19
 E_band         2.42757994 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1730   0.6222   -0.0006  -0.0023   0.00000  0.00000   -11.36 s      0.03
  p    1.9054   0.8351   -0.1561  -0.0032   0.00160 -0.00003     0.00 ns    -0.00
  d   16.9011   3.0325   -0.5571  -0.0241   0.03029 -0.00082    -0.13 cor    0.03
  f    0.3894   0.0712   -0.0121   0.0009  -0.00117  0.00002   -0.01
 sum  19.3689   4.5609   -0.7260  -0.0287   0.03071 -0.00083   -11.51 v+c  -11.48
 E_band         2.77630585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1679   0.6817   -0.0009   0.0037  -0.00000 -0.00000    24.35 s    -55.63
  p    1.7436   0.9300   -0.1429   0.0060   0.00163 -0.00009    -0.17 ns     0.27
  d   16.1601   4.7587   -1.2798   0.3317   0.11649 -0.00249    -2.16 cor  -55.36
  f    0.3845   0.0696   -0.0103   0.0012  -0.00115  0.00002   -0.01
 sum  18.4562   6.4400   -1.4339   0.3426   0.11697 -0.00255    21.99 v+c  -33.36
 E_band         3.93025322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2049   1.0176    0.0059  -0.0025  -0.00000  0.00000    -6.64 s     -0.00
  p    1.3545   1.5415   -0.0335  -0.0088   0.00100  0.00001     0.04 ns    -0.00
  d    1.8842   0.3821   -0.0571   0.0031  -0.00518 -0.00017    -0.03 cor   -0.00
  f    0.3586   0.0665   -0.0174   0.0010  -0.00119  0.00001   -0.01
 sum   3.8022   3.0077   -0.1020  -0.0071  -0.00537 -0.00016    -6.64 v+c   -6.65
 E_band         1.42794834 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1983   0.5796   -0.0003  -0.0022   0.00000  0.00000   -10.70 s     -0.02
  p    1.9693   0.7887   -0.1571  -0.0024   0.00122 -0.00002    -0.00 ns     0.00
  d   12.8885   2.6527   -0.4167  -0.0251   0.01781 -0.00073    -0.07 cor   -0.02
  f    0.3980   0.0760   -0.0187   0.0011  -0.00126  0.00000   -0.01
 sum  15.4541   4.0970   -0.5929  -0.0286   0.01778 -0.00075   -10.78 v+c  -10.81
 E_band         2.45241167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1981   0.6199    0.0004  -0.0023  -0.00000  0.00000   -11.18 s     -0.01
  p    1.8356   0.8509   -0.1338  -0.0034   0.00120 -0.00001     0.02 ns     0.00
  d   15.8985   3.1071   -0.4008  -0.0342   0.02075 -0.00048    -0.01 cor   -0.01
  f    0.3822   0.0725   -0.0181   0.0010  -0.00122  0.00001   -0.01
 sum  18.3144   4.6503   -0.5523  -0.0388   0.02072 -0.00048   -11.19 v+c  -11.20
 E_band         2.80395631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1967   0.6708    0.0002   0.0037  -0.00000 -0.00000    23.72 s    -55.53
  p    1.7247   0.9287   -0.1278   0.0059   0.00127 -0.00007    -0.16 ns     0.26
  d   18.6056   4.4944   -0.4716   0.3584   0.12194 -0.00457    -3.08 cor  -55.26
  f    0.3733   0.0705   -0.0163   0.0013  -0.00118  0.00001   -0.01
 sum  20.9004   6.1643   -0.6155   0.3693   0.12203 -0.00464    20.47 v+c  -34.79
 E_band         3.74940093 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0971   9.0000             0.1448           -0.00262
 E_band         5.25625768 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.036804755918096     
 <SCF>:   QEL    22.012436906744806     
 <SCF>:   QEL    22.560889893571108     
 <SCF>:   QEL    24.440018884300102     
 <SCF>:   QEL    13.007650698798260     
 <SCF>:   QEL    22.097031196739835     
 <SCF>:   QEL    22.650282811843688     
 <SCF>:   QEL    24.164322183143952     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.03680   0.03680   0.00000    1   0.02080  -0.01457
       2   721  22  22.01244   0.01244   0.00000    1   0.02080  -0.01457
       3   721  23  22.56089  -0.43911   0.00000    1   0.02080  -0.01457
       4   721  24  24.44002   0.44002   0.00000    1   0.02080  -0.01457
       5   721  13  13.00765   0.00765  -0.00000    2  -0.02080   0.01457
       6   721  22  22.09703   0.09703  -0.00000    2  -0.02080   0.01457
       7   721  23  22.65028  -0.34972  -0.00000    2  -0.02080   0.01457
       8   721  24  24.16432   0.16432   0.00000    2  -0.02080   0.01457

     total energy       -3090.15806265

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.768203
 *******************************************************************************

     rms-error for type  1:  V =  1.4883D-01     B =  4.0815D-03
     rms-error for type  2:  V =  8.2912D-01     B =  5.7444D-03
     rms-error for type  3:  V =  5.6852D+00     B =  7.7654D-03
     rms-error for type  4:  V =  4.2956D+00     B =  4.9279D-02
     rms-error for type  5:  V =  2.8544D-01     B =  4.0183D-03
     rms-error for type  6:  V =  2.2056D+00     B =  8.6098D-03
     rms-error for type  7:  V =  4.3161D+00     B =  1.0265D-02
     rms-error for type  8:  V =  1.3353D+00     B =  4.2121D-02
     iter.   2     average:  V =  5.6852D+00     B =  4.9279D-02

     execution time for last iteration         9.595 sec


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


 *******************************************************************************
   2 ERR 0.569E+01 0.493E-01 EF  0.75418  0.00192 D  29.097 M   0.1448  -0.0026
     ETOT      -3090.15806265    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.557

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.277472     2     2    core     -
          Al     1  13   2  s  1/2      -6.630888     2     4    core     -
          Al     1  13   2  p  1/2      -3.875998
          Al     1  13   2  p  3/2      -3.843704     6    10    core     -

          Ti     2  22   1  s  1/2    -355.498725     2     2    core     -
          Ti     2  22   2  s  1/2     -37.996462     2     4    core     -
          Ti     2  22   2  p  1/2     -31.553265
          Ti     2  22   2  p  3/2     -31.130235     6    10    core     -
          Ti     2  22   3  s  1/2      -3.281960     2    12    core     -
          Ti     2  22   3  p  1/2      -1.604440
          Ti     2  22   3  p  3/2      -1.557041     6    18    core     -

          V      3  23   1  s  1/2    -391.919496     2     2    core     -
          V      3  23   2  s  1/2     -42.857309     2     4    core     -
          V      3  23   2  p  1/2     -35.983083
          V      3  23   2  p  3/2     -35.462727     6    10    core     -
          V      3  23   3  s  1/2      -3.856166     2    12    core     -
          V      3  23   3  p  1/2      -2.006178
          V      3  23   3  p  3/2      -1.945578     6    18    core     -

          Cr     4  24   1  s  1/2    -430.181983     2     2    core     -
          Cr     4  24   2  s  1/2     -47.963979     2     4    core     -
          Cr     4  24   2  p  1/2     -40.659705
          Cr     4  24   2  p  3/2     -40.025558     6    10    core     -
          Cr     4  24   3  s  1/2      -4.402710     2    12    core     -
          Cr     4  24   3  p  1/2      -2.378056
          Cr     4  24   3  p  3/2      -2.302053     6    18    core     -

          Al     5  13   1  s  1/2    -109.269429     2     2    core     -
          Al     5  13   2  s  1/2      -6.621717     2     4    core     -
          Al     5  13   2  p  1/2      -3.866872
          Al     5  13   2  p  3/2      -3.834572     6    10    core     -

          Ti     6  22   1  s  1/2    -355.513975     2     2    core     -
          Ti     6  22   2  s  1/2     -38.011072     2     4    core     -
          Ti     6  22   2  p  1/2     -31.568017
          Ti     6  22   2  p  3/2     -31.144976     6    10    core     -
          Ti     6  22   3  s  1/2      -3.290400     2    12    core     -
          Ti     6  22   3  p  1/2      -1.612030
          Ti     6  22   3  p  3/2      -1.564538     6    18    core     -

          V      7  23   1  s  1/2    -391.933281     2     2    core     -
          V      7  23   2  s  1/2     -42.870442     2     4    core     -
          V      7  23   2  p  1/2     -35.996365
          V      7  23   2  p  3/2     -35.475996     6    10    core     -
          V      7  23   3  s  1/2      -3.863313     2    12    core     -
          V      7  23   3  p  1/2      -2.012614
          V      7  23   3  p  3/2      -1.951920     6    18    core     -

          Cr     8  24   1  s  1/2    -430.203295     2     2    core     -
          Cr     8  24   2  s  1/2     -47.984357     2     4    core     -
          Cr     8  24   2  p  1/2     -40.680288
          Cr     8  24   2  p  3/2     -40.046123     6    10    core     -
          Cr     8  24   3  s  1/2      -4.416153     2    12    core     -
          Cr     8  24   3  p  1/2      -2.390786
          Cr     8  24   3  p  3/2      -2.314667     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.27747482      -345266.387    -0.997
   1   1s1/2  1/2  -1   2    -109.27746871       345266.393     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.63089172       -23319.700    -1.000
   1   2s1/2  1/2  -1   2      -6.63088461        23319.698     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.84370772        -3540.482    -1.000
   1   2p3/2 -1/2  -2   3      -3.84370491        -1180.419    -0.333
   1   2p1/2 -1/2   1   5      -3.87599615        -5999.369     0.333
   1   2p3/2  1/2  -2   2      -3.84370210         1179.903     0.333
   1   2p1/2  1/2   1   3      -3.87599896         5999.884    -0.333
   1   2p3/2  3/2  -2   2      -3.84369929         3540.483     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    -355.49872582     -1761374.501    -0.992
   2   1s1/2  1/2  -1   2    -355.49872495      1761374.498     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -37.99647175      -154119.850    -0.999
   2   2s1/2  1/2  -1   2     -37.99645130       154119.957     0.999
                                                      0.106    -0.000

   2   2p3/2 -3/2  -2  10     -31.13024346       -25847.459    -0.998
   2   2p3/2 -1/2  -2   3     -31.13023803        -8616.101    -0.333
   2   2p1/2 -1/2   1   5     -31.55326261       -45069.894     0.332
   2   2p3/2  1/2  -2   3     -31.13023260         8615.545     0.333
   2   2p1/2  1/2   1   2     -31.55326793        45070.431    -0.332
   2   2p3/2  3/2  -2   2     -31.13022717        25847.478     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28198921       -21036.165    -1.000
   2   3s1/2  1/2  -1   3      -3.28193148        21036.145     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.55706883        -2924.317    -1.000
   2   3p3/2 -1/2  -2   3      -1.55704993         -975.755    -0.332
   2   3p1/2 -1/2   1   5      -1.60443036        -5114.151     0.332
   2   3p3/2  1/2  -2   3      -1.55703105          973.792     0.334
   2   3p1/2  1/2   1   3      -1.60444928         5116.120    -0.334
   2   3p3/2  3/2  -2   3      -1.55701218         2924.311     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.081
                                      (S)             0.082
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000039

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.91949641     -2023760.215    -0.991
   3   1s1/2  1/2  -1   2    -391.91949472      2023760.217     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.85732753      -180151.470    -0.998
   3   2s1/2  1/2  -1   2     -42.85729004       180151.667     0.998
                                                      0.198    -0.000

   3   2p3/2 -3/2  -2   9     -35.46274225       -30278.684    -0.998
   3   2p3/2 -1/2  -2   4     -35.46273228       -10093.387    -0.333
   3   2p1/2 -1/2   1   5     -35.98307849       -53017.960     0.332
   3   2p3/2  1/2  -2   3     -35.46272231        10092.414     0.333
   3   2p1/2  1/2   1   3     -35.98308826        53018.898    -0.332
   3   2p3/2  3/2  -2   2     -35.46271233        30278.718     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.85621533       -25173.009    -1.000
   3   3s1/2  1/2  -1   3      -3.85611733        25172.954     1.000
                                                     -0.055     0.000

   3   3p3/2 -3/2  -2  14      -1.94562633        -3551.087    -1.000
   3   3p3/2 -1/2  -2   4      -1.94559424        -1185.281    -0.332
   3   3p1/2 -1/2   1   5      -2.00616151        -6237.882     0.332
   3   3p3/2  1/2  -2   3      -1.94556219         1182.113     0.335
   3   3p1/2  1/2   1   3      -2.00619365         6241.062    -0.334
   3   3p3/2  3/2  -2   3      -1.94553017         3551.074     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.144
                                      (S)             0.145
  *********************************************************


          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    -430.18186951     -2312257.633    -0.990
   4   1s1/2  1/2  -1   2    -430.18209746      2312254.572     0.990
                                                     -3.061     0.000

   4   2s1/2 -1/2  -1   7     -47.95629563      -209258.730    -0.998
   4   2s1/2  1/2  -1   3     -47.97166426       209174.746     0.998
                                                    -83.984     0.000

   4   2p3/2 -3/2  -2   9     -40.01950546       -35220.666    -0.998
   4   2p3/2 -1/2  -2   4     -40.02349117       -11555.207    -0.349
   4   2p1/2 -1/2   1   5     -40.66173012       -62106.044     0.348
   4   2p3/2  1/2  -2   3     -40.02752611        11931.049     0.316
   4   2p1/2  1/2   1   3     -40.65778225        61744.615    -0.315
   4   2p3/2  3/2  -2   3     -40.03161217        35206.468     0.998
                                                      0.215     0.000

   4   3s1/2 -1/2  -1  10      -4.38446140       -29761.546    -1.000
   4   3s1/2  1/2  -1   3      -4.42095959        29794.000     1.000
                                                     32.455    -0.000

   4   3p3/2 -3/2  -2  13      -2.28426218        -4240.958    -1.000
   4   3p3/2 -1/2  -2   4      -2.29302011        -1162.717    -0.648
   4   3p1/2 -1/2   1   5      -2.38711462        -7750.845     0.648
   4   3p3/2  1/2  -2   4      -2.30384755         2347.783    -0.142
   4   3p1/2  1/2   1   4      -2.37623925         6558.380     0.143
   4   3p3/2  3/2  -2   3      -2.31984572         4248.408     1.000
                                                      0.049    -0.000

  ---------------------------------------------------------
                                                    -54.326
                                      (S)           -54.590
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004348

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.26943213      -345266.916    -0.997
   5   1s1/2  1/2  -1   2    -109.26942655       345266.921     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.62172054       -23322.231    -1.000
   5   2s1/2  1/2  -1   2      -6.62171406        23322.229     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.83457568        -3541.070    -1.000
   5   2p3/2 -1/2  -2   3      -3.83457313        -1180.590    -0.333
   5   2p1/2 -1/2   1   5      -3.86687043        -6000.379     0.333
   5   2p3/2  1/2  -2   2      -3.83457059         1180.123     0.333
   5   2p1/2  1/2   1   3      -3.86687298         6000.845    -0.333
   5   2p3/2  3/2  -2   2      -3.83456804         3541.070     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (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    -355.51397511     -1761374.617    -0.992
   6   1s1/2  1/2  -1   1    -355.51397448      1761374.614     0.992
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   8     -38.01108198      -154123.946    -0.999
   6   2s1/2  1/2  -1   2     -38.01106211       154124.051     0.999
                                                      0.105    -0.000

   6   2p3/2 -3/2  -2  10     -31.14498363       -25848.149    -0.998
   6   2p3/2 -1/2  -2   3     -31.14497838        -8616.322    -0.333
   6   2p1/2 -1/2   1   5     -31.56801486       -45071.071     0.332
   6   2p3/2  1/2  -2   3     -31.14497313         8615.784     0.333
   6   2p1/2  1/2   1   2     -31.56802002        45071.591    -0.332
   6   2p3/2  3/2  -2   2     -31.14496787        25848.167     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.29042928       -21058.678    -1.000
   6   3s1/2  1/2  -1   3      -3.29037077        21058.668     1.000
                                                     -0.010     0.000

   6   3p3/2 -3/2  -2  14      -1.56456716        -2929.294    -1.000
   6   3p3/2 -1/2  -2   3      -1.56454787         -977.434    -0.332
   6   3p1/2 -1/2   1   5      -1.61202034        -5122.666     0.332
   6   3p3/2  1/2  -2   3      -1.56452859          975.431     0.334
   6   3p1/2  1/2   1   3      -1.61203965         5124.672    -0.334
   6   3p3/2  3/2  -2   3      -1.56450933         2929.290     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000041

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.93328190     -2023760.358    -0.991
   7   1s1/2  1/2  -1   2    -391.93328048      2023760.360     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -42.87046030      -180155.761    -0.998
   7   2s1/2  1/2  -1   2     -42.87042325       180155.959     0.998
                                                      0.198    -0.000

   7   2p3/2 -3/2  -2   9     -35.47601088       -30279.399    -0.998
   7   2p3/2 -1/2  -2   4     -35.47600106       -10093.618    -0.333
   7   2p1/2 -1/2   1   5     -35.99636019       -53019.181     0.332
   7   2p3/2  1/2  -2   3     -35.47599123        10092.659     0.333
   7   2p1/2  1/2   1   3     -35.99636982        53020.105    -0.332
   7   2p3/2  3/2  -2   2     -35.47598140        30279.433     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.86336223       -25195.942    -1.000
   7   3s1/2  1/2  -1   3      -3.86326278        25195.897     1.000
                                                     -0.045     0.000

   7   3p3/2 -3/2  -2  14      -1.95196877        -3556.199    -1.000
   7   3p3/2 -1/2  -2   4      -1.95193609        -1187.014    -0.332
   7   3p1/2 -1/2   1   5      -2.01259786        -6246.634     0.332
   7   3p3/2  1/2  -2   3      -1.95190345         1183.789     0.335
   7   3p1/2  1/2   1   3      -2.01263058         6249.870    -0.334
   7   3p3/2  3/2  -2   3      -1.95187083         3556.188     1.000
                                                     -0.000     0.000

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


          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    -430.20318102     -2312258.014    -0.990
   8   1s1/2  1/2  -1   2    -430.20340878      2312254.955     0.990
                                                     -3.060     0.000

   8   2s1/2 -1/2  -1   7     -47.97667528      -209264.364    -0.998
   8   2s1/2  1/2  -1   3     -47.99204107       209180.390     0.998
                                                    -83.973     0.000

   8   2p3/2 -3/2  -2   9     -40.04007145       -35221.615    -0.998
   8   2p3/2 -1/2  -2   4     -40.04405636       -11555.560    -0.349
   8   2p1/2 -1/2   1   5     -40.68231232       -62107.627     0.348
   8   2p3/2  1/2  -2   3     -40.04809047        11931.324     0.316
   8   2p1/2  1/2   1   3     -40.67836526        61746.274    -0.315
   8   2p3/2  3/2  -2   3     -40.05217568        35207.419     0.998
                                                      0.215     0.000

   8   3s1/2 -1/2  -1  10      -4.39789966       -29789.003    -1.000
   8   3s1/2  1/2  -1   3      -4.43440618        29821.362     1.000
                                                     32.360    -0.000

   8   3p3/2 -3/2  -2  13      -2.29686840        -4247.172    -1.000
   8   3p3/2 -1/2  -2   4      -2.30563298        -1164.450    -0.648
   8   3p1/2 -1/2   1   5      -2.39984640        -7761.816     0.647
   8   3p3/2  1/2  -2   4      -2.31646722         2349.829    -0.142
   8   3p1/2  1/2   1   4      -2.38896447         6569.065     0.142
   8   3p3/2  3/2  -2   3      -2.33246756         4254.589     1.000
                                                      0.045    -0.000

  ---------------------------------------------------------
                                                    -54.414
                                      (S)           -54.673
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004096


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0356909518
                  INT       -0.0356909518     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006658869
                  INT       -0.0006658869     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000002587
                  INT       -0.0000002587     RAT   0.9999999999
 IT   2  charge   DNS       -0.0361933998
                  INT       -0.0361933998     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020883853
                  INT       -0.0020883853     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001926652
                  INT       -0.0001926652     RAT   1.0000000000
 IT   3  charge   DNS       -0.0187531823
                  INT       -0.0187531823     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041157844
                  INT       -0.0041157844     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000832887
                  INT       -0.0000832887     RAT   1.0000000000
 IT   4  charge   DNS       -0.0094958546
                  INT       -0.0094958546     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000950105
                  INT       -0.0000950105     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000941631
                  INT       -0.0000941631     RAT   1.0000000000
 IT   5  charge   DNS       -0.0353825809
                  INT       -0.0353825809     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006270048
                  INT       -0.0006270048     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000088602
                  INT       -0.0000088602     RAT   1.0000000000
 IT   6  charge   DNS       -0.0440452254
                  INT       -0.0440452254     RAT   1.0000000000
 IT   6  spin     DNS       -0.0024407728
                  INT       -0.0024407728     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001705479
                  INT       -0.0001705479     RAT   1.0000000000
 IT   7  charge   DNS       -0.0300306393
                  INT       -0.0300306393     RAT   1.0000000000
 IT   7  spin     DNS       -0.0044652715
                  INT       -0.0044652715     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001084955
                  INT       -0.0001084955     RAT   1.0000000000
 IT   8  charge   DNS       -0.0161421181
                  INT       -0.0161421181     RAT   1.0000000000
 IT   8  spin     DNS        0.0015007479
                  INT        0.0015007479     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002149390
                  INT       -0.0002149390     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2491883606
 <SCF>:     TOTDOSEF    27.1056036244  TOTDOSEFX   27.1056036244

 <CHRDNS>:  TOTNOS       9.2491883606  DQ           0.2491883606
 <CHRDNS>:  TOTDOS      27.1056036244  TOTDOSX     27.1056036244


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.24918836 els.
 E_F CORRECTION     -0.00919324
 NEW FERMI ENERGY    0.74498675


  33 E= 0.7450 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1586   1.0267    0.0038  -0.0024  -0.00000  0.00000    -6.47 s      0.00
  p    1.1635   1.5479   -0.0285  -0.0082   0.00118 -0.00001     0.03 ns     0.00
  d    1.7586   0.3633   -0.0154   0.0031  -0.00632 -0.00008    -0.03 cor    0.00
  f    0.3536   0.0649   -0.0106   0.0010  -0.00142  0.00003   -0.01
 sum   3.4343   3.0028   -0.0507  -0.0064  -0.00657 -0.00006    -6.48 v+c   -6.47
 E_band         1.41299614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7450 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.5752   -0.0010  -0.0021   0.00000  0.00000   -10.61 s      0.08
  p    1.7166   0.7546   -0.1405  -0.0010   0.00171 -0.00005    -0.05 ns    -0.00
  d   12.9971   2.4717   -0.4865  -0.0152   0.02662 -0.00127    -0.21 cor    0.08
  f    0.3780   0.0738   -0.0110   0.0010  -0.00143  0.00003   -0.01
 sum  15.2517   3.8753   -0.6392  -0.0173   0.02690 -0.00129   -10.88 v+c  -10.80
 E_band         2.31542347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7450 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1558   0.6313   -0.0003  -0.0022   0.00000  0.00000   -11.19 s      0.15
  p    1.5424   0.8468   -0.1099  -0.0025   0.00153 -0.00003    -0.01 ns    -0.00
  d   14.8644   3.5575   -0.2920  -0.0345   0.03759 -0.00068    -0.08 cor    0.14
  f    0.3702   0.0713   -0.0109   0.0010  -0.00143  0.00003   -0.01
 sum  16.9328   5.1069   -0.4131  -0.0383   0.03770 -0.00068   -11.30 v+c  -11.15
 E_band         3.07666698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7450 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1570   0.6678   -0.0008   0.0036  -0.00000 -0.00000    23.27 s    -54.59
  p    1.4891   0.8981   -0.1114   0.0068   0.00166 -0.00010    -0.19 ns     0.26
  d   16.2260   4.2828   -0.9396   0.3339   0.13756 -0.00542    -3.32 cor  -54.33
  f    0.3579   0.0683   -0.0091   0.0012  -0.00136  0.00003   -0.01
 sum  18.2299   5.9170   -1.0608   0.3455   0.13786 -0.00548    19.75 v+c  -34.58
 E_band         3.58569946 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7450 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1974   1.0140    0.0052  -0.0025  -0.00000  0.00000    -6.70 s      0.00
  p    1.1811   1.5257   -0.0293  -0.0079   0.00123 -0.00001     0.03 ns     0.00
  d    1.8327   0.3718   -0.0447   0.0036  -0.00724 -0.00010    -0.03 cor    0.00
  f    0.3363   0.0649   -0.0124   0.0011  -0.00152  0.00003   -0.01
 sum   3.5474   2.9764   -0.0812  -0.0057  -0.00753 -0.00008    -6.72 v+c   -6.71
 E_band         1.39813327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7450 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1829   0.5721   -0.0008  -0.0020   0.00000  0.00000    -9.87 s      0.09
  p    1.6345   0.7704   -0.1276  -0.0010   0.00150 -0.00004    -0.04 ns    -0.00
  d   12.0979   2.4815   -0.4234  -0.0158   0.01972 -0.00120    -0.19 cor    0.09
  f    0.3701   0.0739   -0.0133   0.0011  -0.00160  0.00003   -0.01
 sum  14.2855   3.8979   -0.5651  -0.0177   0.01962 -0.00122   -10.12 v+c  -10.03
 E_band         2.30795611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7450 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1807   0.6267    0.0000  -0.0021  -0.00000  0.00000   -10.61 s      0.16
  p    1.4890   0.8585   -0.1017  -0.0023   0.00138 -0.00003    -0.01 ns    -0.00
  d   15.3995   3.5534   -0.2382  -0.0350   0.02962 -0.00076    -0.10 cor    0.15
  f    0.3603   0.0714   -0.0130   0.0011  -0.00158  0.00003   -0.01
 sum  17.4295   5.1099   -0.3529  -0.0384   0.02942 -0.00076   -10.74 v+c  -10.59
 E_band         3.05665424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7450 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1829   0.6652   -0.0003   0.0037  -0.00000 -0.00000    23.69 s    -54.67
  p    1.4403   0.9129   -0.1024   0.0069   0.00151 -0.00009    -0.19 ns     0.26
  d   17.5410   4.4616   -0.4718   0.3572   0.14466 -0.00530    -3.39 cor  -54.41
  f    0.3484   0.0687   -0.0113   0.0013  -0.00151  0.00003   -0.01
 sum  19.5126   6.1083   -0.5858   0.3692   0.14467 -0.00536    20.09 v+c  -34.32
 E_band         3.68095165 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.1056   9.0000             0.1476           -0.00373
 E_band         5.20831464 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.002815285527802     
 <SCF>:   QEL    21.875326201985793     
 <SCF>:   QEL    23.106931009746599     
 <SCF>:   QEL    23.917004481697457     
 <SCF>:   QEL    12.976413328659062     
 <SCF>:   QEL    21.897889041149146     
 <SCF>:   QEL    23.109940598304526     
 <SCF>:   QEL    24.108280148600731     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.00282   0.00282   0.00000    1  -0.02034   0.01425
       2   721  22  21.87533  -0.12467   0.00000    1  -0.02034   0.01425
       3   721  23  23.10693   0.10693   0.00000    1  -0.02034   0.01425
       4   721  24  23.91700  -0.08300   0.00000    1  -0.02034   0.01425
       5   721  13  12.97641  -0.02359   0.00000    2   0.02034  -0.01425
       6   721  22  21.89789  -0.10211   0.00000    2   0.02034  -0.01425
       7   721  23  23.10994   0.10994  -0.00000    2   0.02034  -0.01425
       8   721  24  24.10828   0.10828   0.00000    2   0.02034  -0.01425

     total energy       -3090.24557540

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.766099
 *******************************************************************************

     rms-error for type  1:  V =  1.4114D-01     B =  3.3953D-03
     rms-error for type  2:  V =  4.9745D-01     B =  4.5866D-03
     rms-error for type  3:  V =  1.5071D+00     B =  8.5448D-03
     rms-error for type  4:  V =  1.7791D+00     B =  4.0354D-02
     rms-error for type  5:  V =  1.0396D+00     B =  3.2113D-03
     rms-error for type  6:  V =  7.1747D-01     B =  4.5213D-03
     rms-error for type  7:  V =  1.0176D+00     B =  8.2928D-03
     rms-error for type  8:  V =  4.3623D-01     B =  3.8908D-02
     iter.   3     average:  V =  1.7791D+00     B =  4.0354D-02

     execution time for last iteration        11.109 sec


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


 *******************************************************************************
   3 ERR 0.178E+01 0.404E-01 EF  0.74499 -0.00919 D  27.106 M   0.1476  -0.0037
     ETOT      -3090.24557540    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.566

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.282293     2     2    core     -
          Al     1  13   2  s  1/2      -6.635274     2     4    core     -
          Al     1  13   2  p  1/2      -3.880353
          Al     1  13   2  p  3/2      -3.848055     6    10    core     -

          Ti     2  22   1  s  1/2    -355.515476     2     2    core     -
          Ti     2  22   2  s  1/2     -38.012609     2     4    core     -
          Ti     2  22   2  p  1/2     -31.569558
          Ti     2  22   2  p  3/2     -31.146515     6    10    core     -
          Ti     2  22   3  s  1/2      -3.291657     2    12    core     -
          Ti     2  22   3  p  1/2      -1.613437
          Ti     2  22   3  p  3/2      -1.565957     6    18    core     -

          V      3  23   1  s  1/2    -391.931728     2     2    core     -
          V      3  23   2  s  1/2     -42.869083     2     4    core     -
          V      3  23   2  p  1/2     -35.995003
          V      3  23   2  p  3/2     -35.474634     6    10    core     -
          V      3  23   3  s  1/2      -3.861165     2    12    core     -
          V      3  23   3  p  1/2      -2.010572
          V      3  23   3  p  3/2      -1.949886     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212918     2     2    core     -
          Cr     4  24   2  s  1/2     -47.996426     2     4    core     -
          Cr     4  24   2  p  1/2     -40.692111
          Cr     4  24   2  p  3/2     -40.057963     6    10    core     -
          Cr     4  24   3  s  1/2      -4.425952     2    12    core     -
          Cr     4  24   3  p  1/2      -2.400287
          Cr     4  24   3  p  3/2      -2.324119     6    18    core     -

          Al     5  13   1  s  1/2    -109.277707     2     2    core     -
          Al     5  13   2  s  1/2      -6.629340     2     4    core     -
          Al     5  13   2  p  1/2      -3.874475
          Al     5  13   2  p  3/2      -3.842170     6    10    core     -

          Ti     6  22   1  s  1/2    -355.530114     2     2    core     -
          Ti     6  22   2  s  1/2     -38.026756     2     4    core     -
          Ti     6  22   2  p  1/2     -31.583824
          Ti     6  22   2  p  3/2     -31.160771     6    10    core     -
          Ti     6  22   3  s  1/2      -3.300136     2    12    core     -
          Ti     6  22   3  p  1/2      -1.621114
          Ti     6  22   3  p  3/2      -1.573548     6    18    core     -

          V      7  23   1  s  1/2    -391.945977     2     2    core     -
          V      7  23   2  s  1/2     -42.882798     2     4    core     -
          V      7  23   2  p  1/2     -36.008847
          V      7  23   2  p  3/2     -35.488466     6    10    core     -
          V      7  23   3  s  1/2      -3.869281     2    12    core     -
          V      7  23   3  p  1/2      -2.018005
          V      7  23   3  p  3/2      -1.957228     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219574     2     2    core     -
          Cr     8  24   2  s  1/2     -48.002639     2     4    core     -
          Cr     8  24   2  p  1/2     -40.698422
          Cr     8  24   2  p  3/2     -40.064265     6    10    core     -
          Cr     8  24   3  s  1/2      -4.428609     2    12    core     -
          Cr     8  24   3  p  1/2      -2.402540
          Cr     8  24   3  p  3/2      -2.326308     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28229773      -345267.044    -0.997
   1   1s1/2  1/2  -1   2    -109.28228735       345267.058     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.63527985       -23321.823    -1.000
   1   2s1/2  1/2  -1   3      -6.63526763        23321.820     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.84806209        -3540.948    -1.000
   1   2p3/2 -1/2  -2   3      -3.84805723        -1180.762    -0.333
   1   2p1/2 -1/2   1   5      -3.88035081        -5999.960     0.333
   1   2p3/2  1/2  -2   3      -3.84805237         1179.871     0.334
   1   2p1/2  1/2   1   3      -3.88035567         6000.849    -0.333
   1   2p3/2  3/2  -2   3      -3.84804752         3540.950     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    -355.51547748     -1761374.605    -0.992
   2   1s1/2  1/2  -1   2    -355.51547545      1761374.602     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.01262465      -154124.500    -0.999
   2   2s1/2  1/2  -1   2     -38.01259250       154124.664     0.999
                                                      0.164    -0.000

   2   2p3/2 -3/2  -2  10     -31.14652823       -25848.212    -0.998
   2   2p3/2 -1/2  -2   4     -31.14651960        -8616.517    -0.333
   2   2p1/2 -1/2   1   5     -31.56955379       -45071.015     0.332
   2   2p3/2  1/2  -2   3     -31.14651098         8615.634     0.333
   2   2p1/2  1/2   1   3     -31.56956225        45071.870    -0.332
   2   2p3/2  3/2  -2   2     -31.14650236        25848.240     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.29170313       -21057.301    -1.000
   2   3s1/2  1/2  -1   3      -3.29161093        21057.275     1.000
                                                     -0.025     0.000

   2   3p3/2 -3/2  -2  14      -1.56600286        -2929.049    -1.000
   2   3p3/2 -1/2  -2   4      -1.56597249         -977.929    -0.332
   2   3p1/2 -1/2   1   5      -1.61342144        -5121.666     0.331
   2   3p3/2  1/2  -2   3      -1.56594215          974.776     0.335
   2   3p1/2  1/2   1   3      -1.61345183         5124.825    -0.335
   2   3p3/2  3/2  -2   3      -1.56591186         2929.041     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.135
                                      (S)             0.136
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000069

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.93173017     -2023760.017    -0.991
   3   1s1/2  1/2  -1   2    -391.93172668      2023760.025     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.86911725      -180156.435    -0.998
   3   2s1/2  1/2  -1   2     -42.86904926       180156.792     0.998
                                                      0.357    -0.000

   3   2p3/2 -3/2  -2   9     -35.47466097       -30279.445    -0.998
   3   2p3/2 -1/2  -2   3     -35.47464280       -10094.044    -0.333
   3   2p1/2 -1/2   1   5     -35.99499443       -53018.879     0.332
   3   2p3/2  1/2  -2   3     -35.47462464        10092.272     0.333
   3   2p1/2  1/2   1   3     -35.99501224        53020.589    -0.332
   3   2p3/2  3/2  -2   2     -35.47460647        30279.505     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.86125486       -25195.851    -1.000
   3   3s1/2  1/2  -1   3      -3.86107581        25195.758     1.000
                                                     -0.093     0.000

   3   3p3/2 -3/2  -2  14      -1.94997444        -3556.068    -1.000
   3   3p3/2 -1/2  -2   4      -1.94991562        -1188.265    -0.331
   3   3p1/2 -1/2   1   5      -2.01054309        -6245.125     0.330
   3   3p3/2  1/2  -2   3      -1.94985692         1182.464     0.336
   3   3p1/2  1/2   1   3      -2.01060194         6250.946    -0.336
   3   3p3/2  3/2  -2   3      -1.94979833         3556.046     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.270
                                      (S)             0.272
  *********************************************************


          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    -430.21280885     -2312253.684    -0.990
   4   1s1/2  1/2  -1   2    -430.21302655      2312250.688     0.990
                                                     -2.996     0.000

   4   2s1/2 -1/2  -1   7     -47.98885406      -209261.423    -0.998
   4   2s1/2  1/2  -1   3     -48.00399957       209178.579     0.998
                                                    -82.845     0.000

   4   2p3/2 -3/2  -2   9     -40.05199960       -35220.720    -0.998
   4   2p3/2 -1/2  -2   4     -40.05592713       -11557.881    -0.349
   4   2p1/2 -1/2   1   5     -40.69410491       -62103.713     0.348
   4   2p3/2  1/2  -2   3     -40.05990246        11928.166     0.316
   4   2p1/2  1/2   1   3     -40.69021546        61747.643    -0.315
   4   2p3/2  3/2  -2   3     -40.06392741        35206.716     0.998
                                                      0.212     0.000

   4   3s1/2 -1/2  -1  10      -4.40795627       -29801.932    -1.000
   4   3s1/2  1/2  -1   3      -4.44394760        29833.928     1.000
                                                     31.996    -0.000

   4   3p3/2 -3/2  -2  13      -2.30657287        -4250.101    -1.000
   4   3p3/2 -1/2  -2   4      -2.31524990        -1165.707    -0.644
   4   3p1/2 -1/2   1   5      -2.40918179        -7766.426     0.644
   4   3p3/2  1/2  -2   4      -2.32595725         2333.238    -0.135
   4   3p1/2  1/2   1   4      -2.39842729         6591.613     0.135
   4   3p3/2  3/2  -2   3      -2.34166764         4257.429     1.000
                                                      0.046    -0.000

  ---------------------------------------------------------
                                                    -53.587
                                      (S)           -53.845
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004190

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.27771191      -345267.704    -0.997
   5   1s1/2  1/2  -1   2    -109.27770212       345267.716     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.62934541       -23324.731    -1.000
   5   2s1/2  1/2  -1   3      -6.62933393        23324.728     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  19      -3.84217657        -3541.627    -1.000
   5   2p3/2 -1/2  -2   3      -3.84217203        -1180.959    -0.333
   5   2p1/2 -1/2   1   5      -3.87447261        -6001.128     0.333
   5   2p3/2  1/2  -2   3      -3.84216748         1180.126     0.334
   5   2p1/2  1/2   1   3      -3.87447716         6001.960    -0.333
   5   2p3/2  3/2  -2   3      -3.84216294         3541.628     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    -355.53011467     -1761374.605    -0.992
   6   1s1/2  1/2  -1   2    -355.53011293      1761374.603     0.992
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   8     -38.02677236      -154128.084    -0.999
   6   2s1/2  1/2  -1   2     -38.02674018       154128.250     0.999
                                                      0.167    -0.000

   6   2p3/2 -3/2  -2  10     -31.16078400       -25848.803    -0.998
   6   2p3/2 -1/2  -2   4     -31.16077540        -8616.713    -0.333
   6   2p1/2 -1/2   1   5     -31.58381961       -45072.017     0.332
   6   2p3/2  1/2  -2   3     -31.16076679         8615.832     0.333
   6   2p1/2  1/2   1   3     -31.58382805        45072.869    -0.332
   6   2p3/2  3/2  -2   2     -31.16075819        25848.832     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.30018343       -21078.325    -1.000
   6   3s1/2  1/2  -1   3      -3.30008880        21078.309     1.000
                                                     -0.016     0.000

   6   3p3/2 -3/2  -2  14      -1.57359474        -2933.702    -1.000
   6   3p3/2 -1/2  -2   4      -1.57356344         -979.528    -0.331
   6   3p1/2 -1/2   1   5      -1.62109843        -5129.596     0.331
   6   3p3/2  1/2  -2   3      -1.57353219          976.281     0.335
   6   3p1/2  1/2   1   3      -1.62112972         5132.848    -0.335
   6   3p3/2  3/2  -2   3      -1.57350097         2933.697     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.147
                                      (S)             0.148
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000070

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.94597851     -2023760.067    -0.991
   7   1s1/2  1/2  -1   2    -391.94597537      2023760.075     0.991
                                                      0.008    -0.000

   7   2s1/2 -1/2  -1   7     -42.88283200      -180160.290    -0.998
   7   2s1/2  1/2  -1   2     -42.88276352       180160.652     0.998
                                                      0.362    -0.000

   7   2p3/2 -3/2  -2   9     -35.48849334       -30280.077    -0.998
   7   2p3/2 -1/2  -2   3     -35.48847509       -10094.259    -0.333
   7   2p1/2 -1/2   1   5     -36.00883789       -53019.948     0.332
   7   2p3/2  1/2  -2   3     -35.48845684        10092.479     0.333
   7   2p1/2  1/2   1   3     -36.00885578        53021.666    -0.332
   7   2p3/2  3/2  -2   2     -35.48843859        30280.138     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.86937273       -25217.680    -1.000
   7   3s1/2  1/2  -1   3      -3.86919018        25217.594     1.000
                                                     -0.086     0.000

   7   3p3/2 -3/2  -2  14      -1.95731757        -3560.956    -1.000
   7   3p3/2 -1/2  -2   4      -1.95725751        -1189.955    -0.331
   7   3p1/2 -1/2   1   5      -2.01797494        -6253.455     0.330
   7   3p3/2  1/2  -2   3      -1.95719758         1184.034     0.336
   7   3p1/2  1/2   1   3      -2.01803501         6259.395    -0.336
   7   3p3/2  3/2  -2   3      -1.95713776         3560.935     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.284
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21946491     -2312253.884    -0.990
   8   1s1/2  1/2  -1   2    -430.21968292      2312250.883     0.990
                                                     -3.001     0.000

   8   2s1/2 -1/2  -1   7     -47.99505378      -209264.230    -0.998
   8   2s1/2  1/2  -1   3     -48.01022674       209181.234     0.998
                                                    -82.996     0.000

   8   2p3/2 -3/2  -2   9     -40.05829148       -35221.190    -0.998
   8   2p3/2 -1/2  -2   4     -40.06222600       -11557.718    -0.349
   8   2p1/2 -1/2   1   5     -40.70041981       -62104.794     0.348
   8   2p3/2  1/2  -2   3     -40.06620850        11928.670     0.316
   8   2p1/2  1/2   1   3     -40.69652336        61748.083    -0.315
   8   2p3/2  3/2  -2   3     -40.07024078        35207.161     0.998
                                                      0.212     0.000

   8   3s1/2 -1/2  -1  10      -4.41057799       -29816.729    -1.000
   8   3s1/2  1/2  -1   3      -4.44663980        29848.739     1.000
                                                     32.010    -0.000

   8   3p3/2 -3/2  -2  13      -2.30872527        -4253.436    -1.000
   8   3p3/2 -1/2  -2   4      -2.31741732        -1166.582    -0.645
   8   3p1/2 -1/2   1   5      -2.41145643        -7772.393     0.644
   8   3p3/2  1/2  -2   4      -2.32814473         2336.532    -0.135
   8   3p1/2  1/2   1   4      -2.40068191         6595.159     0.136
   8   3p3/2  3/2  -2   3      -2.34389285         4260.762     1.000
                                                      0.043    -0.000

  ---------------------------------------------------------
                                                    -53.732
                                      (S)           -53.986
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003987


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0346681916
                  INT       -0.0346681916     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007269933
                  INT       -0.0007269933     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000011302
                  INT       -0.0000011302     RAT   1.0000000000
 IT   2  charge   DNS       -0.0373839347
                  INT       -0.0373839347     RAT   1.0000000000
 IT   2  spin     DNS       -0.0017263510
                  INT       -0.0017263510     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002035148
                  INT       -0.0002035148     RAT   1.0000000000
 IT   3  charge   DNS       -0.0191774600
                  INT       -0.0191774600     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038438326
                  INT       -0.0038438326     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000847141
                  INT       -0.0000847141     RAT   1.0000000000
 IT   4  charge   DNS       -0.0028151828
                  INT       -0.0028151828     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004773444
                  INT       -0.0004773444     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000352670
                  INT        0.0000352670     RAT   1.0000000000
 IT   5  charge   DNS       -0.0345305188
                  INT       -0.0345305188     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006288982
                  INT       -0.0006288982     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000119600
                  INT       -0.0000119600     RAT   1.0000000000
 IT   6  charge   DNS       -0.0442248681
                  INT       -0.0442248681     RAT   1.0000000000
 IT   6  spin     DNS       -0.0026553121
                  INT       -0.0026553121     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001423660
                  INT       -0.0001423660     RAT   1.0000000000
 IT   7  charge   DNS       -0.0315893407
                  INT       -0.0315893407     RAT   1.0000000000
 IT   7  spin     DNS       -0.0047127848
                  INT       -0.0047127848     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000724233
                  INT       -0.0000724233     RAT   1.0000000000
 IT   8  charge   DNS       -0.0145971190
                  INT       -0.0145971190     RAT   1.0000000000
 IT   8  spin     DNS        0.0015733783
                  INT        0.0015733783     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001704522
                  INT       -0.0001704522     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1705370657
 <SCF>:     TOTDOSEF    28.1090370587  TOTDOSEFX   28.1090370587

 <CHRDNS>:  TOTNOS       9.1705370657  DQ           0.1705370657
 <CHRDNS>:  TOTDOS      28.1090370587  TOTDOSX     28.1090370587


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.17053707 els.
 E_F CORRECTION     -0.00606698
 NEW FERMI ENERGY    0.73891977


  33 E= 0.7389 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1636   1.0242    0.0039  -0.0024  -0.00000  0.00000    -6.31 s      0.01
  p    1.2575   1.5331   -0.0353  -0.0083   0.00125  0.00000     0.04 ns     0.00
  d    1.7346   0.3560   -0.0203   0.0029  -0.00603 -0.00010    -0.03 cor    0.01
  f    0.3564   0.0636   -0.0106   0.0009  -0.00143  0.00002   -0.01
 sum   3.5120   2.9768   -0.0624  -0.0069  -0.00621 -0.00008    -6.32 v+c   -6.31
 E_band         1.39030213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7389 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1707   0.5733   -0.0013  -0.0022   0.00000  0.00000   -10.67 s      0.14
  p    1.9234   0.7437   -0.1687  -0.0011   0.00190 -0.00005    -0.05 ns    -0.00
  d   13.6042   2.4549   -0.4962  -0.0146   0.02742 -0.00126    -0.20 cor    0.13
  f    0.3822   0.0723   -0.0112   0.0009  -0.00143  0.00002   -0.01
 sum  16.0805   3.8442   -0.6774  -0.0169   0.02789 -0.00128   -10.93 v+c  -10.80
 E_band         2.27895906 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7389 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1660   0.6265   -0.0005  -0.0023   0.00000  0.00000   -11.23 s      0.27
  p    1.7318   0.8305   -0.1346  -0.0026   0.00173 -0.00003    -0.01 ns    -0.00
  d   15.9272   3.4657   -0.3780  -0.0331   0.04140 -0.00062    -0.06 cor    0.27
  f    0.3728   0.0697   -0.0110   0.0009  -0.00143  0.00002   -0.01
 sum  18.1978   4.9924   -0.5241  -0.0371   0.04171 -0.00062   -11.31 v+c  -11.04
 E_band         2.98707656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7389 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.6691   -0.0010   0.0035  -0.00000 -0.00000    23.08 s    -53.84
  p    1.6491   0.8928   -0.1326   0.0065   0.00183 -0.00009    -0.18 ns     0.26
  d   16.4016   4.5666   -1.0754   0.3374   0.13793 -0.00372    -2.70 cor  -53.59
  f    0.3622   0.0671   -0.0093   0.0012  -0.00137  0.00003   -0.01
 sum  18.5785   6.1956   -1.2183   0.3485   0.13840 -0.00379    20.18 v+c  -33.40
 E_band         3.72367529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7389 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1996   1.0131    0.0057  -0.0025  -0.00000  0.00000    -6.58 s      0.01
  p    1.2705   1.5160   -0.0327  -0.0082   0.00118  0.00000     0.04 ns     0.00
  d    1.8441   0.3665   -0.0500   0.0034  -0.00664 -0.00014    -0.03 cor    0.01
  f    0.3439   0.0645   -0.0145   0.0010  -0.00151  0.00001   -0.01
 sum   3.6581   2.9600   -0.0916  -0.0062  -0.00697 -0.00013    -6.60 v+c   -6.59
 E_band         1.37743178 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7389 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1902   0.5702   -0.0005  -0.0021   0.00000  0.00000   -10.15 s      0.15
  p    1.8131   0.7606   -0.1470  -0.0013   0.00160 -0.00003    -0.03 ns    -0.00
  d   12.2382   2.4687   -0.4361  -0.0196   0.02296 -0.00104    -0.15 cor    0.15
  f    0.3787   0.0733   -0.0156   0.0011  -0.00159  0.00001   -0.01
 sum  14.6202   3.8727   -0.5991  -0.0219   0.02297 -0.00106   -10.35 v+c  -10.20
 E_band         2.27383564 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7389 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1878   0.6223    0.0003  -0.0022  -0.00000  0.00000   -10.87 s      0.28
  p    1.6548   0.8439   -0.1186  -0.0026   0.00147 -0.00002     0.00 ns    -0.00
  d   15.7566   3.4683   -0.2470  -0.0382   0.02940 -0.00051    -0.02 cor    0.28
  f    0.3676   0.0706   -0.0152   0.0011  -0.00157  0.00002   -0.01
 sum  17.9668   5.0051   -0.3805  -0.0420   0.02929 -0.00052   -10.90 v+c  -10.62
 E_band         2.96970154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7389 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1893   0.6624    0.0000   0.0036  -0.00000 -0.00000    23.05 s    -53.99
  p    1.5931   0.9009   -0.1185   0.0064   0.00159 -0.00008    -0.17 ns     0.25
  d   18.0170   4.5117   -0.4078   0.3579   0.14306 -0.00476    -3.19 cor  -53.73
  f    0.3560   0.0680   -0.0135   0.0013  -0.00150  0.00002   -0.01
 sum  20.1554   6.1430   -0.5397   0.3693   0.14314 -0.00482    19.67 v+c  -34.06
 E_band         3.67320196 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.1090   9.0000             0.1463           -0.00306
 E_band         5.16904280 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.976828906168459     
 <SCF>:   QEL    21.844242510317454     
 <SCF>:   QEL    22.992369648056226     
 <SCF>:   QEL    24.195605271836179     
 <SCF>:   QEL    12.960043060616133     
 <SCF>:   QEL    21.872712309801031     
 <SCF>:   QEL    23.005109300619548     
 <SCF>:   QEL    24.142992997616489     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97683  -0.02317   0.00000    1   0.00917  -0.00643
       2   721  22  21.84424  -0.15576   0.00000    1   0.00917  -0.00643
       3   721  23  22.99237  -0.00763  -0.00000    1   0.00917  -0.00643
       4   721  24  24.19561   0.19561  -0.00000    1   0.00917  -0.00643
       5   721  13  12.96004  -0.03996   0.00000    2  -0.00917   0.00643
       6   721  22  21.87271  -0.12729   0.00000    2  -0.00917   0.00643
       7   721  23  23.00511   0.00511   0.00000    2  -0.00917   0.00643
       8   721  24  24.14299   0.14299  -0.00000    2  -0.00917   0.00643

     total energy       -3090.26557367

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.763688
 *******************************************************************************

     rms-error for type  1:  V =  6.8700D-01     B =  3.4976D-03
     rms-error for type  2:  V =  1.0780D+00     B =  4.3719D-03
     rms-error for type  3:  V =  3.8429D-01     B =  8.1372D-03
     rms-error for type  4:  V =  1.4503D+00     B =  4.1960D-02
     rms-error for type  5:  V =  8.9729D-01     B =  3.2964D-03
     rms-error for type  6:  V =  6.8473D-01     B =  5.7725D-03
     rms-error for type  7:  V =  3.2189D-01     B =  9.1120D-03
     rms-error for type  8:  V =  9.3403D-01     B =  3.8539D-02
     iter.   4     average:  V =  1.4503D+00     B =  4.1960D-02

     execution time for last iteration        10.348 sec


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


 *******************************************************************************
   4 ERR 0.145E+01 0.420E-01 EF  0.73892 -0.00607 D  28.109 M   0.1463  -0.0031
     ETOT      -3090.26557367    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.287831     2     2    core     -
          Al     1  13   2  s  1/2      -6.640432     2     4    core     -
          Al     1  13   2  p  1/2      -3.885488
          Al     1  13   2  p  3/2      -3.853185     6    10    core     -

          Ti     2  22   1  s  1/2    -355.530827     2     2    core     -
          Ti     2  22   2  s  1/2     -38.027539     2     4    core     -
          Ti     2  22   2  p  1/2     -31.584598
          Ti     2  22   2  p  3/2     -31.161546     6    10    core     -
          Ti     2  22   3  s  1/2      -3.301367     2    12    core     -
          Ti     2  22   3  p  1/2      -1.622563
          Ti     2  22   3  p  3/2      -1.575017     6    18    core     -

          V      3  23   1  s  1/2    -391.946590     2     2    core     -
          V      3  23   2  s  1/2     -42.883585     2     4    core     -
          V      3  23   2  p  1/2     -36.009628
          V      3  23   2  p  3/2     -35.489246     6    10    core     -
          V      3  23   3  s  1/2      -3.869647     2    12    core     -
          V      3  23   3  p  1/2      -2.018489
          V      3  23   3  p  3/2      -1.957722     6    18    core     -

          Cr     4  24   1  s  1/2    -430.219389     2     2    core     -
          Cr     4  24   2  s  1/2     -48.004752     2     4    core     -
          Cr     4  24   2  p  1/2     -40.700269
          Cr     4  24   2  p  3/2     -40.066132     6    10    core     -
          Cr     4  24   3  s  1/2      -4.430987     2    12    core     -
          Cr     4  24   3  p  1/2      -2.404880
          Cr     4  24   3  p  3/2      -2.328643     6    18    core     -

          Al     5  13   1  s  1/2    -109.284444     2     2    core     -
          Al     5  13   2  s  1/2      -6.635553     2     4    core     -
          Al     5  13   2  p  1/2      -3.880671
          Al     5  13   2  p  3/2      -3.848362     6    10    core     -

          Ti     6  22   1  s  1/2    -355.543615     2     2    core     -
          Ti     6  22   2  s  1/2     -38.039954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.597112
          Ti     6  22   2  p  3/2     -31.174051     6    10    core     -
          Ti     6  22   3  s  1/2      -3.308518     2    12    core     -
          Ti     6  22   3  p  1/2      -1.628956
          Ti     6  22   3  p  3/2      -1.581329     6    18    core     -

          V      7  23   1  s  1/2    -391.959674     2     2    core     -
          V      7  23   2  s  1/2     -42.896234     2     4    core     -
          V      7  23   2  p  1/2     -36.022389
          V      7  23   2  p  3/2     -35.501998     6    10    core     -
          V      7  23   3  s  1/2      -3.877048     2    12    core     -
          V      7  23   3  p  1/2      -2.025235
          V      7  23   3  p  3/2      -1.964381     6    18    core     -

          Cr     8  24   1  s  1/2    -430.228183     2     2    core     -
          Cr     8  24   2  s  1/2     -48.013095     2     4    core     -
          Cr     8  24   2  p  1/2     -40.708714
          Cr     8  24   2  p  3/2     -40.074568     6    10    core     -
          Cr     8  24   3  s  1/2      -4.435466     2    12    core     -
          Cr     8  24   3  p  1/2      -2.408919
          Cr     8  24   3  p  3/2      -2.332612     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28783805      -345267.594    -0.997
   1   1s1/2  1/2  -1   2    -109.28782415       345267.614     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.64044035       -23323.619    -1.000
   1   2s1/2  1/2  -1   3      -6.64042390        23323.616     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.85319517        -3541.344    -1.000
   1   2p3/2 -1/2  -2   3      -3.85318862        -1181.050    -0.333
   1   2p1/2 -1/2   1   5      -3.88548425        -6000.467     0.332
   1   2p3/2  1/2  -2   3      -3.85318207         1179.848     0.334
   1   2p1/2  1/2   1   3      -3.88549080         6001.666    -0.334
   1   2p3/2  3/2  -2   3      -3.85317553         3541.346     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          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    -355.53082814     -1761374.602    -0.992
   2   1s1/2  1/2  -1   2    -355.53082517      1761374.599     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.02755970      -154128.142    -0.999
   2   2s1/2  1/2  -1   2     -38.02751822       154128.352     0.999
                                                      0.210    -0.000

   2   2p3/2 -3/2  -2  10     -31.16156227       -25848.792    -0.998
   2   2p3/2 -1/2  -2   4     -31.16155110        -8616.842    -0.333
   2   2p1/2 -1/2   1   5     -31.58459256       -45071.874     0.332
   2   2p3/2  1/2  -2   3     -31.16153993         8615.698     0.333
   2   2p1/2  1/2   1   3     -31.58460353        45072.981    -0.332
   2   2p3/2  3/2  -2   2     -31.16152876        25848.828     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.30142708       -21074.677    -1.000
   2   3s1/2  1/2  -1   3      -3.30130747        21074.648     1.000
                                                     -0.029     0.000

   2   3p3/2 -3/2  -2  14      -1.57507631        -2932.972    -1.000
   2   3p3/2 -1/2  -2   4      -1.57503680         -979.713    -0.331
   2   3p1/2 -1/2   1   5      -1.62254315        -5127.910     0.331
   2   3p3/2  1/2  -2   3      -1.57499736          975.614     0.335
   2   3p1/2  1/2   1   3      -1.62258264         5132.016    -0.335
   2   3p3/2  3/2  -2   3      -1.57495799         2932.964     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000093

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.94659213     -2023759.774    -0.991
   3   1s1/2  1/2  -1   2    -391.94658719      2023759.787     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.88363100      -180160.720    -0.998
   3   2s1/2  1/2  -1   3     -42.88353856       180161.204     0.998
                                                      0.484    -0.000

   3   2p3/2 -3/2  -2   9     -35.48928352       -30280.095    -0.998
   3   2p3/2 -1/2  -2   3     -35.48925879       -10094.585    -0.333
   3   2p1/2 -1/2   1   5     -36.00961544       -53019.683     0.332
   3   2p3/2  1/2  -2   3     -35.48923407        10092.173     0.333
   3   2p1/2  1/2   1   3     -36.00963970        53022.012    -0.332
   3   2p3/2  3/2  -2   2     -35.48920934        30280.177     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.86976898       -25216.653    -1.000
   3   3s1/2  1/2  -1   3      -3.86952497        25216.529     1.000
                                                     -0.124     0.000

   3   3p3/2 -3/2  -2  14      -1.95784249        -3560.668    -1.000
   3   3p3/2 -1/2  -2   4      -1.95776221        -1190.863    -0.330
   3   3p1/2 -1/2   1   5      -2.01844878        -6251.960     0.330
   3   3p3/2  1/2  -2   3      -1.95768213         1182.951     0.337
   3   3p1/2  1/2   1   3      -2.01852904         6259.899    -0.337
   3   3p3/2  3/2  -2   3      -1.95760227         3560.639     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.371
                                      (S)             0.373
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000083

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21928426     -2312250.206    -0.990
   4   1s1/2  1/2  -1   2    -430.21949377      2312247.261     0.990
                                                     -2.945     0.000

   4   2s1/2 -1/2  -1   7     -47.99726710      -209259.996    -0.998
   4   2s1/2  1/2  -1   3     -48.01223926       209178.039     0.998
                                                    -81.957     0.000

   4   2p3/2 -3/2  -2   9     -40.06023887       -35220.150    -0.998
   4   2p3/2 -1/2  -2   4     -40.06412120       -11559.755    -0.349
   4   2p1/2 -1/2   1   5     -40.70223987       -62100.854     0.348
   4   2p3/2  1/2  -2   3     -40.06805023        11925.725     0.316
   4   2p1/2  1/2   1   3     -40.69839580        61748.947    -0.315
   4   2p3/2  3/2  -2   3     -40.07202771        35206.297     0.998
                                                      0.209     0.000

   4   3s1/2 -1/2  -1  10      -4.41319386       -29819.141    -1.000
   4   3s1/2  1/2  -1   3      -4.44877889        29850.841     1.000
                                                     31.700    -0.000

   4   3p3/2 -3/2  -2  13      -2.31129431        -4253.979    -1.000
   4   3p3/2 -1/2  -2   4      -2.31990299        -1167.187    -0.642
   4   3p1/2 -1/2   1   5      -2.41364455        -7772.785     0.641
   4   3p3/2  1/2  -2   4      -2.33051069         2320.614    -0.129
   4   3p1/2  1/2   1   4      -2.40299018         6612.147     0.129
   4   3p3/2  3/2  -2   3      -2.34599296         4261.233     1.000
                                                      0.044    -0.000

  ---------------------------------------------------------
                                                    -52.948
                                      (S)           -53.201
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004111

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.28445082      -345268.341    -0.997
   5   1s1/2  1/2  -1   2    -109.28443753       345268.357     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.63556122       -23326.774    -1.000
   5   2s1/2  1/2  -1   3      -6.63554556        23326.771     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  19      -3.84837126        -3542.083    -1.000
   5   2p3/2 -1/2  -2   3      -3.84836504        -1181.265    -0.333
   5   2p1/2 -1/2   1   5      -3.88066827        -6001.737     0.332
   5   2p3/2  1/2  -2   3      -3.84835882         1180.125     0.334
   5   2p1/2  1/2   1   3      -3.88067449         6002.875    -0.333
   5   2p3/2  3/2  -2   3      -3.84835261         3542.085     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:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.54361637     -1761374.515    -0.992
   6   1s1/2  1/2  -1   2    -355.54361361      1761374.514     0.992
                                                     -0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.03997584      -154131.315    -0.999
   6   2s1/2  1/2  -1   2     -38.03993167       154131.542     0.999
                                                      0.227    -0.000

   6   2p3/2 -3/2  -2  10     -31.17406912       -25849.305    -0.998
   6   2p3/2 -1/2  -2   4     -31.17405726        -8617.049    -0.333
   6   2p1/2 -1/2   1   5     -31.59710667       -45072.708     0.332
   6   2p3/2  1/2  -2   3     -31.17404539         8615.834     0.333
   6   2p1/2  1/2   1   3     -31.59711832        45073.883    -0.332
   6   2p3/2  3/2  -2   2     -31.17403352        25849.343     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.30858326       -21094.464    -1.000
   6   3s1/2  1/2  -1   3      -3.30845321        21094.444     1.000
                                                     -0.020     0.000

   6   3p3/2 -3/2  -2  14      -1.58139328        -2937.339    -1.000
   6   3p3/2 -1/2  -2   4      -1.58135018         -981.355    -0.331
   6   3p1/2 -1/2   1   5      -1.62893490        -5135.211     0.331
   6   3p3/2  1/2  -2   3      -1.58130716          976.886     0.336
   6   3p1/2  1/2   1   3      -1.62897797         5139.685    -0.335
   6   3p3/2  3/2  -2   3      -1.58126422         2937.332     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.203
                                      (S)             0.205
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000100

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.95967656     -2023759.750    -0.991
   7   1s1/2  1/2  -1   2    -391.95967192      2023759.764     0.991
                                                      0.014    -0.000

   7   2s1/2 -1/2  -1   7     -42.89628235      -180164.191    -0.998
   7   2s1/2  1/2  -1   3     -42.89618585       180164.700     0.998
                                                      0.509    -0.000

   7   2p3/2 -3/2  -2   9     -35.50203677       -30280.655    -0.998
   7   2p3/2 -1/2  -2   3     -35.50201101       -10094.823    -0.333
   7   2p1/2 -1/2   1   5     -36.02237661       -53020.587     0.332
   7   2p3/2  1/2  -2   3     -35.50198526        10092.310     0.333
   7   2p1/2  1/2   1   3     -36.02240186        53023.012    -0.332
   7   2p3/2  3/2  -2   2     -35.50195950        30280.741     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.87717686       -25237.430    -1.000
   7   3s1/2  1/2  -1   3      -3.87691999        25237.308     1.000
                                                     -0.122     0.000

   7   3p3/2 -3/2  -2  14      -1.96450795        -3565.325    -1.000
   7   3p3/2 -1/2  -2   4      -1.96442335        -1192.630    -0.330
   7   3p1/2 -1/2   1   5      -2.02519275        -6259.739     0.329
   7   3p3/2  1/2  -2   3      -1.96433899         1184.295     0.337
   7   3p1/2  1/2   1   3      -2.02527730         6268.101    -0.337
   7   3p3/2  3/2  -2   3      -1.96425486         3565.297     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.398
                                      (S)             0.401
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000083

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22807793     -2312250.389    -0.990
   8   1s1/2  1/2  -1   2    -430.22828798      2312247.436     0.990
                                                     -2.953     0.000

   8   2s1/2 -1/2  -1   7     -48.00558640      -209263.038    -0.998
   8   2s1/2  1/2  -1   3     -48.02060445       209180.828     0.998
                                                    -82.210     0.000

   8   2p3/2 -3/2  -2   9     -40.06865649       -35220.655    -0.998
   8   2p3/2 -1/2  -2   4     -40.07255053       -11559.389    -0.349
   8   2p1/2 -1/2   1   5     -40.71069071       -62102.185     0.348
   8   2p3/2  1/2  -2   3     -40.07649154        11926.475     0.316
   8   2p1/2  1/2   1   3     -40.70683492        61749.204    -0.315
   8   2p3/2  3/2  -2   3     -40.08048131        35206.760     0.998
                                                      0.210     0.000

   8   3s1/2 -1/2  -1  11      -4.41761628       -29835.278    -1.000
   8   3s1/2  1/2  -1   3      -4.45331626        29867.027     1.000
                                                     31.749    -0.000

   8   3p3/2 -3/2  -2  13      -2.31520503        -4257.633    -1.000
   8   3p3/2 -1/2  -2   4      -2.32383678        -1168.103    -0.642
   8   3p1/2 -1/2   1   5      -2.41771908        -7779.375     0.642
   8   3p3/2  1/2  -2   4      -2.33447595         2325.488    -0.130
   8   3p1/2  1/2   1   4      -2.40703324         6614.771     0.130
   8   3p3/2  3/2  -2   3      -2.35002021         4264.893     1.000
                                                      0.041    -0.000

  ---------------------------------------------------------
                                                    -53.162
                                      (S)           -53.413
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003910


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0339195927
                  INT       -0.0339195927     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007109243
                  INT       -0.0007109243     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012901
                  INT        0.0000012901     RAT   1.0000000001
 IT   2  charge   DNS       -0.0370675806
                  INT       -0.0370675806     RAT   1.0000000000
 IT   2  spin     DNS       -0.0016069838
                  INT       -0.0016069838     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002122563
                  INT       -0.0002122563     RAT   1.0000000000
 IT   3  charge   DNS       -0.0183322669
                  INT       -0.0183322669     RAT   1.0000000000
 IT   3  spin     DNS       -0.0037447558
                  INT       -0.0037447558     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001027667
                  INT       -0.0001027667     RAT   1.0000000000
 IT   4  charge   DNS       -0.0017085586
                  INT       -0.0017085586     RAT   1.0000000000
 IT   4  spin     DNS        0.0001602371
                  INT        0.0001602371     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000099037
                  INT       -0.0000099037     RAT   1.0000000000
 IT   5  charge   DNS       -0.0339005589
                  INT       -0.0339005589     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006122206
                  INT       -0.0006122206     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000080209
                  INT       -0.0000080209     RAT   1.0000000000
 IT   6  charge   DNS       -0.0434568139
                  INT       -0.0434568139     RAT   1.0000000000
 IT   6  spin     DNS       -0.0024141934
                  INT       -0.0024141934     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001565743
                  INT       -0.0001565743     RAT   1.0000000000
 IT   7  charge   DNS       -0.0301073992
                  INT       -0.0301073992     RAT   1.0000000000
 IT   7  spin     DNS       -0.0045643812
                  INT       -0.0045643812     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000863358
                  INT       -0.0000863358     RAT   1.0000000000
 IT   8  charge   DNS       -0.0126266811
                  INT       -0.0126266811     RAT   1.0000000000
 IT   8  spin     DNS        0.0018014194
                  INT        0.0018014194     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001885668
                  INT       -0.0001885668     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1138177198
 <SCF>:     TOTDOSEF    28.9396898106  TOTDOSEFX   28.9396898106

 <CHRDNS>:  TOTNOS       9.1138177198  DQ           0.1138177198
 <CHRDNS>:  TOTDOS      28.9396898106  TOTDOSX     28.9396898106


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.11381772 els.
 E_F CORRECTION     -0.00393293
 NEW FERMI ENERGY    0.73498684


  33 E= 0.7350 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1652   1.0236    0.0031  -0.0023  -0.00000  0.00000    -6.25 s      0.02
  p    1.3229   1.5277   -0.0448  -0.0082   0.00132 -0.00000     0.04 ns     0.00
  d    1.7357   0.3528   -0.0232   0.0029  -0.00608 -0.00010    -0.03 cor    0.02
  f    0.3609   0.0632   -0.0121   0.0009  -0.00140  0.00002   -0.01
 sum   3.5847   2.9674   -0.0770  -0.0067  -0.00617 -0.00008    -6.26 v+c   -6.24
 E_band         1.37799252 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7350 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1761   0.5733   -0.0020  -0.0021   0.00000  0.00000   -10.55 s      0.18
  p    2.0803   0.7401   -0.1896  -0.0008   0.00196 -0.00005    -0.05 ns    -0.00
  d   13.9039   2.4854   -0.4987  -0.0155   0.02435 -0.00124    -0.20 cor    0.18
  f    0.3880   0.0719   -0.0129   0.0009  -0.00139  0.00002   -0.01
 sum  16.5484   3.8707   -0.7032  -0.0175   0.02492 -0.00127   -10.81 v+c  -10.63
 E_band         2.28352133 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7350 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1712   0.6252   -0.0012  -0.0022   0.00000  0.00000   -11.14 s      0.37
  p    1.8736   0.8245   -0.1544  -0.0023   0.00182 -0.00003    -0.01 ns    -0.00
  d   16.3506   3.4905   -0.3900  -0.0341   0.03950 -0.00061    -0.06 cor    0.37
  f    0.3776   0.0692   -0.0126   0.0009  -0.00139  0.00002   -0.01
 sum  18.7730   5.0094   -0.5582  -0.0377   0.03993 -0.00062   -11.23 v+c  -10.86
 E_band         2.98304158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7350 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1708   0.6658   -0.0018   0.0035   0.00000 -0.00000    22.69 s    -53.20
  p    1.7876   0.8829   -0.1541   0.0066   0.00197 -0.00010    -0.18 ns     0.25
  d   16.9999   4.5352   -1.1686   0.3378   0.14500 -0.00399    -2.81 cor  -52.95
  f    0.3663   0.0666   -0.0108   0.0012  -0.00133  0.00003   -0.01
 sum  19.3246   6.1505   -1.3352   0.3490   0.14564 -0.00406    19.68 v+c  -33.26
 E_band         3.68102491 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7350 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   1.0132    0.0046  -0.0024  -0.00000  0.00000    -6.51 s      0.01
  p    1.3300   1.5123   -0.0422  -0.0080   0.00123 -0.00000     0.04 ns     0.00
  d    1.8568   0.3632   -0.0492   0.0034  -0.00695 -0.00014    -0.03 cor    0.01
  f    0.3509   0.0640   -0.0154   0.0010  -0.00151  0.00002   -0.01
 sum   3.7375   2.9527   -0.1021  -0.0060  -0.00723 -0.00012    -6.53 v+c   -6.51
 E_band         1.36571610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7350 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1948   0.5697   -0.0015  -0.0020   0.00000  0.00000   -10.00 s      0.20
  p    1.9527   0.7563   -0.1671  -0.0010   0.00166 -0.00004    -0.04 ns    -0.00
  d   12.5338   2.4861   -0.4631  -0.0193   0.02122 -0.00106    -0.16 cor    0.20
  f    0.3863   0.0727   -0.0166   0.0011  -0.00158  0.00002   -0.01
 sum  15.0675   3.8848   -0.6483  -0.0213   0.02130 -0.00108   -10.21 v+c  -10.00
 E_band         2.27024603 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7350 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1920   0.6207   -0.0006  -0.0022   0.00000  0.00000   -10.74 s      0.40
  p    1.7807   0.8377   -0.1373  -0.0024   0.00154 -0.00003    -0.00 ns    -0.00
  d   16.1032   3.4868   -0.3022  -0.0382   0.02906 -0.00054    -0.03 cor    0.40
  f    0.3746   0.0700   -0.0162   0.0010  -0.00155  0.00002   -0.01
 sum  18.4504   5.0152   -0.4564  -0.0417   0.02904 -0.00055   -10.79 v+c  -10.39
 E_band         2.96248881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7350 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.6598   -0.0011   0.0036  -0.00000 -0.00000    22.80 s    -53.41
  p    1.7142   0.8925   -0.1382   0.0066   0.00169 -0.00009    -0.17 ns     0.25
  d   18.3384   4.5239   -0.5411   0.3585   0.14665 -0.00478    -3.21 cor  -53.16
  f    0.3624   0.0674   -0.0144   0.0013  -0.00149  0.00002   -0.01
 sum  20.6084   6.1435   -0.6947   0.3699   0.14685 -0.00484    19.40 v+c  -33.77
 E_band         3.65772574 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9397   9.0000             0.1467           -0.00314
 E_band         5.14536502 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.967352999891245     
 <SCF>:   QEL    21.870663785918843     
 <SCF>:   QEL    23.009441938735833     
 <SCF>:   QEL    24.150467655257298     
 <SCF>:   QEL    12.952669883831657     
 <SCF>:   QEL    21.884796379606659     
 <SCF>:   QEL    23.015238606423154     
 <SCF>:   QEL    24.143514044446260     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96735  -0.03265  -0.00000    1   0.00432  -0.00303
       2   721  22  21.87066  -0.12934   0.00000    1   0.00432  -0.00303
       3   721  23  23.00944   0.00944   0.00000    1   0.00432  -0.00303
       4   721  24  24.15047   0.15047   0.00000    1   0.00432  -0.00303
       5   721  13  12.95267  -0.04733  -0.00000    2  -0.00432   0.00303
       6   721  22  21.88480  -0.11520   0.00000    2  -0.00432   0.00303
       7   721  23  23.01524   0.01524   0.00000    2  -0.00432   0.00303
       8   721  24  24.14351   0.14351  -0.00000    2  -0.00432   0.00303

     total energy       -3090.27195140

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.762553
 *******************************************************************************

     rms-error for type  1:  V =  7.2822D-01     B =  3.2860D-03
     rms-error for type  2:  V =  6.9118D-01     B =  4.2595D-03
     rms-error for type  3:  V =  2.8587D-01     B =  7.8287D-03
     rms-error for type  4:  V =  9.6150D-01     B =  4.0016D-02
     rms-error for type  5:  V =  1.0077D+00     B =  3.0893D-03
     rms-error for type  6:  V =  5.6508D-01     B =  5.2630D-03
     rms-error for type  7:  V =  2.9961D-01     B =  8.5561D-03
     rms-error for type  8:  V =  8.7079D-01     B =  3.7193D-02
     iter.   5     average:  V =  1.0077D+00     B =  4.0016D-02

     execution time for last iteration        10.376 sec


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


 *******************************************************************************
   5 ERR 0.101E+01 0.400E-01 EF  0.73499 -0.00393 D  28.940 M   0.1467  -0.0031
     ETOT      -3090.27195140    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.596

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.305236     2     2    core     -
          Al     1  13   2  s  1/2      -6.656767     2     4    core     -
          Al     1  13   2  p  1/2      -3.901745
          Al     1  13   2  p  3/2      -3.869432     6    10    core     -

          Ti     2  22   1  s  1/2    -355.567774     2     2    core     -
          Ti     2  22   2  s  1/2     -38.063740     2     4    core     -
          Ti     2  22   2  p  1/2     -31.621043
          Ti     2  22   2  p  3/2     -31.197968     6    10    core     -
          Ti     2  22   3  s  1/2      -3.324140     2    12    core     -
          Ti     2  22   3  p  1/2      -1.643840
          Ti     2  22   3  p  3/2      -1.596124     6    18    core     -

          V      3  23   1  s  1/2    -391.983761     2     2    core     -
          V      3  23   2  s  1/2     -42.920206     2     4    core     -
          V      3  23   2  p  1/2     -36.046524
          V      3  23   2  p  3/2     -35.526116     6    10    core     -
          V      3  23   3  s  1/2      -3.890501     2    12    core     -
          V      3  23   3  p  1/2      -2.037852
          V      3  23   3  p  3/2      -1.976874     6    18    core     -

          Cr     4  24   1  s  1/2    -430.242257     2     2    core     -
          Cr     4  24   2  s  1/2     -48.033298     2     4    core     -
          Cr     4  24   2  p  1/2     -40.728292
          Cr     4  24   2  p  3/2     -40.094190     6    10    core     -
          Cr     4  24   3  s  1/2      -4.449952     2    12    core     -
          Cr     4  24   3  p  1/2      -2.422516
          Cr     4  24   3  p  3/2      -2.346071     6    18    core     -

          Al     5  13   1  s  1/2    -109.305649     2     2    core     -
          Al     5  13   2  s  1/2      -6.655325     2     4    core     -
          Al     5  13   2  p  1/2      -3.900383
          Al     5  13   2  p  3/2      -3.868061     6    10    core     -

          Ti     6  22   1  s  1/2    -355.578808     2     2    core     -
          Ti     6  22   2  s  1/2     -38.074656     2     4    core     -
          Ti     6  22   2  p  1/2     -31.632020
          Ti     6  22   2  p  3/2     -31.208939     6    10    core     -
          Ti     6  22   3  s  1/2      -3.330448     2    12    core     -
          Ti     6  22   3  p  1/2      -1.649445
          Ti     6  22   3  p  3/2      -1.601654     6    18    core     -

          V      7  23   1  s  1/2    -391.995651     2     2    core     -
          V      7  23   2  s  1/2     -42.931899     2     4    core     -
          V      7  23   2  p  1/2     -36.058291
          V      7  23   2  p  3/2     -35.537875     6    10    core     -
          V      7  23   3  s  1/2      -3.897669     2    12    core     -
          V      7  23   3  p  1/2      -2.044414
          V      7  23   3  p  3/2      -1.983357     6    18    core     -

          Cr     8  24   1  s  1/2    -430.248371     2     2    core     -
          Cr     8  24   2  s  1/2     -48.039178     2     4    core     -
          Cr     8  24   2  p  1/2     -40.734233
          Cr     8  24   2  p  3/2     -40.100125     6    10    core     -
          Cr     8  24   3  s  1/2      -4.452977     2    12    core     -
          Cr     8  24   3  p  1/2      -2.425172
          Cr     8  24   3  p  3/2      -2.348670     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.30524810      -345269.193    -0.997
   1   1s1/2  1/2  -1   2    -109.30522398       345269.229     0.997
                                                      0.036    -0.000

   1   2s1/2 -1/2  -1  12      -6.65678103       -23328.904    -1.000
   1   2s1/2  1/2  -1   3      -6.65675234        23328.898     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.86944922        -3542.509    -1.000
   1   2p3/2 -1/2  -2   4      -3.86943775        -1181.890    -0.332
   1   2p1/2 -1/2   1   5      -3.90173944        -6001.963     0.332
   1   2p3/2  1/2  -2   3      -3.86942628         1179.787     0.334
   1   2p1/2  1/2   1   3      -3.90175090         6004.062    -0.334
   1   2p3/2  3/2  -2   3      -3.86941483         3542.513     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.56777715     -1761374.204    -0.992
   2   1s1/2  1/2  -1   2    -355.56777173      1761374.201     0.992
                                                     -0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.06377562      -154137.050    -0.999
   2   2s1/2  1/2  -1   3     -38.06370455       154137.409     0.999
                                                      0.360    -0.000

   2   2p3/2 -3/2  -2  10     -31.19799653       -25850.158    -0.998
   2   2p3/2 -1/2  -2   3     -31.19797734        -8617.712    -0.333
   2   2p1/2 -1/2   1   5     -31.62103375       -45073.796     0.332
   2   2p3/2  1/2  -2   3     -31.19795816         8615.748     0.333
   2   2p1/2  1/2   1   3     -31.62105260        45075.698    -0.332
   2   2p3/2  3/2  -2   2     -31.19793897        25850.219     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.32424315       -21119.615    -1.000
   2   3s1/2  1/2  -1   3      -3.32403655        21119.574     1.000
                                                     -0.041     0.000

   2   3p3/2 -3/2  -2  14      -1.59622610        -2943.064    -1.000
   2   3p3/2 -1/2  -2   4      -1.59615758         -984.591    -0.329
   2   3p1/2 -1/2   1   5      -1.64380585        -5143.691     0.329
   2   3p3/2  1/2  -2   3      -1.59608926          977.492     0.337
   2   3p1/2  1/2   1   3      -1.64387425         5150.798    -0.337
   2   3p3/2  3/2  -2   3      -1.59602114         2943.053     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.313
                                      (S)             0.315
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000165

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.98376519     -2023758.644    -0.991
   3   1s1/2  1/2  -1   2    -391.98375622      2023758.670     0.991
                                                      0.026    -0.000

   3   2s1/2 -1/2  -1   7     -42.92028998      -180171.336    -0.998
   3   2s1/2  1/2  -1   3     -42.92012210       180172.215     0.998
                                                      0.879    -0.000

   3   2p3/2 -3/2  -2   9     -35.52618328       -30281.638    -0.998
   3   2p3/2 -1/2  -2   3     -35.52613835       -10096.096    -0.332
   3   2p1/2 -1/2   1   5     -36.04650214       -53021.376     0.332
   3   2p3/2  1/2  -2   3     -35.52609343        10091.714     0.333
   3   2p1/2  1/2   1   3     -36.04654620        53025.608    -0.332
   3   2p3/2  3/2  -2   2     -35.52604852        30281.786     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.89072280       -25271.656    -1.000
   3   3s1/2  1/2  -1   3      -3.89027893        25271.436     1.000
                                                     -0.220     0.000

   3   3p3/2 -3/2  -2  14      -1.97709313        -3572.808    -1.000
   3   3p3/2 -1/2  -2   4      -1.97694664        -1198.204    -0.327
   3   3p1/2 -1/2   1   5      -2.03778014        -6269.515     0.327
   3   3p3/2  1/2  -2   3      -1.97680086         1183.802     0.340
   3   3p1/2  1/2   1   3      -2.03792625         6283.966    -0.339
   3   3p3/2  3/2  -2   3      -1.97665578         3572.758     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.682
                                      (S)             0.685
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000150

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24216383     -2312239.692    -0.990
   4   1s1/2  1/2  -1   2    -430.24234942      2312236.898     0.990
                                                     -2.795     0.000

   4   2s1/2 -1/2  -1   7     -48.02606851      -209255.285    -0.998
   4   2s1/2  1/2  -1   3     -48.04052844       209175.954     0.998
                                                    -79.330     0.000

   4   2p3/2 -3/2  -2   9     -40.08850134       -35218.359    -0.998
   4   2p3/2 -1/2  -2   4     -40.09225006       -11565.265    -0.348
   4   2p1/2 -1/2   1   5     -40.73019217       -62092.218     0.347
   4   2p3/2  1/2  -2   3     -40.09604231        11918.487     0.317
   4   2p1/2  1/2   1   3     -40.72648216        61752.606    -0.316
   4   2p3/2  3/2  -2   3     -40.09987966        35204.953     0.998
                                                      0.203     0.000

   4   3s1/2 -1/2  -1  11      -4.43276153       -29870.378    -1.000
   4   3s1/2  1/2  -1   3      -4.46714276        29901.211     1.000
                                                     30.833    -0.000

   4   3p3/2 -3/2  -2  13      -2.32930998        -4265.583    -1.000
   4   3p3/2 -1/2  -2   4      -2.33771278        -1171.858    -0.634
   4   3p1/2 -1/2   1   5      -2.43089921        -7791.563     0.633
   4   3p3/2  1/2  -2   4      -2.34802135         2283.548    -0.112
   4   3p1/2  1/2   1   4      -2.42054540         6672.876     0.112
   4   3p3/2  3/2  -2   3      -2.36283486         4272.620     1.000
                                                      0.040    -0.000

  ---------------------------------------------------------
                                                    -51.050
                                      (S)           -51.292
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003872

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.30566042      -345270.160    -0.997
   5   1s1/2  1/2  -1   2    -109.30563696       345270.192     0.997
                                                      0.032    -0.000

   5   2s1/2 -1/2  -1  12      -6.65533878       -23332.692    -1.000
   5   2s1/2  1/2  -1   3      -6.65531102        23332.686     1.000
                                                     -0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.86807763        -3543.401    -1.000
   5   2p3/2 -1/2  -2   4      -3.86806656        -1182.150    -0.332
   5   2p1/2 -1/2   1   5      -3.90037743        -6003.496     0.332
   5   2p3/2  1/2  -2   3      -3.86805549         1180.121     0.334
   5   2p1/2  1/2   1   3      -3.90038849         6005.522    -0.334
   5   2p3/2  3/2  -2   3      -3.86804444         3543.405     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.57881023     -1761373.908    -0.992
   6   1s1/2  1/2  -1   2    -355.57880486      1761373.908     0.992
                                                     -0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.07469571      -154139.432    -0.999
   6   2s1/2  1/2  -1   3     -38.07461603       154139.840     0.999
                                                      0.407    -0.000

   6   2p3/2 -3/2  -2  10     -31.20897089       -25850.513    -0.998
   6   2p3/2 -1/2  -2   3     -31.20894942        -8617.949    -0.333
   6   2p1/2 -1/2   1   5     -31.63200947       -45074.285     0.332
   6   2p3/2  1/2  -2   3     -31.20892795         8615.750     0.333
   6   2p1/2  1/2   1   3     -31.63203055        45076.413    -0.332
   6   2p3/2  3/2  -2   2     -31.20890648        25850.583     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.33056545       -21137.679    -1.000
   6   3s1/2  1/2  -1   3      -3.33033078        21137.644     1.000
                                                     -0.034     0.000

   6   3p3/2 -3/2  -2  14      -1.60177013        -2947.060    -1.000
   6   3p3/2 -1/2  -2   4      -1.60169214         -986.418    -0.329
   6   3p1/2 -1/2   1   5      -1.64940655        -5150.044     0.329
   6   3p3/2  1/2  -2   3      -1.60161440          978.343     0.338
   6   3p1/2  1/2   1   3      -1.64948436         5158.126    -0.337
   6   3p3/2  3/2  -2   3      -1.60153692         2947.050     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.370
                                      (S)             0.373
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000183

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.99565520     -2023758.433    -0.991
   7   1s1/2  1/2  -1   2    -391.99564645      2023758.462     0.991
                                                      0.028    -0.000

   7   2s1/2 -1/2  -1   7     -42.93198953      -180173.941    -0.998
   7   2s1/2  1/2  -1   3     -42.93180874       180174.894     0.998
                                                      0.952    -0.000

   7   2p3/2 -3/2  -2   9     -35.53794783       -30282.033    -0.998
   7   2p3/2 -1/2  -2   3     -35.53789954       -10096.394    -0.332
   7   2p1/2 -1/2   1   5     -36.05826698       -53021.893     0.332
   7   2p3/2  1/2  -2   3     -35.53785125        10091.684     0.333
   7   2p1/2  1/2   1   3     -36.05831433        53026.440    -0.332
   7   2p3/2  3/2  -2   2     -35.53780298        30282.194     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  11      -3.89790909       -25290.449    -1.000
   7   3s1/2  1/2  -1   3      -3.89742947        25290.216     1.000
                                                     -0.233     0.000

   7   3p3/2 -3/2  -2  14      -1.98359292        -3577.054    -1.000
   7   3p3/2 -1/2  -2   4      -1.98343456        -1200.211    -0.326
   7   3p1/2 -1/2   1   5      -2.04433623        -6276.196     0.326
   7   3p3/2  1/2  -2   3      -1.98327702         1184.649     0.340
   7   3p1/2  1/2   1   3      -2.04449412         6291.810    -0.340
   7   3p3/2  3/2  -2   3      -1.98312029         3577.000     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.744
                                      (S)             0.748
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000153

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24827783     -2312239.762    -0.990
   8   1s1/2  1/2  -1   2    -430.24846470      2312236.948     0.990
                                                     -2.814     0.000

   8   2s1/2 -1/2  -1   7     -48.03189719      -209257.454    -0.998
   8   2s1/2  1/2  -1   3     -48.04646101       209177.554     0.998
                                                    -79.901     0.000

   8   2p3/2 -3/2  -2   9     -40.09439591       -35218.708    -0.998
   8   2p3/2 -1/2  -2   4     -40.09817120       -11564.165    -0.348
   8   2p1/2 -1/2   1   5     -40.73614706       -62093.879     0.347
   8   2p3/2  1/2  -2   3     -40.10199065        11919.921     0.317
   8   2p1/2  1/2   1   3     -40.73241045        61751.829    -0.316
   8   2p3/2  3/2  -2   3     -40.10585586        35205.205     0.998
                                                      0.204     0.000

   8   3s1/2 -1/2  -1  11      -4.43566239       -29883.164    -1.000
   8   3s1/2  1/2  -1   3      -4.47029249        29914.183     1.000
                                                     31.019    -0.000

   8   3p3/2 -3/2  -2  13      -2.33178579        -4268.513    -1.000
   8   3p3/2 -1/2  -2   4      -2.34023526        -1172.376    -0.635
   8   3p1/2 -1/2   1   5      -2.43363209        -7797.107     0.635
   8   3p3/2  1/2  -2   4      -2.35060919         2292.619    -0.115
   8   3p1/2  1/2   1   4      -2.42321271         6669.826     0.115
   8   3p3/2  3/2  -2   3      -2.36555694         4275.588     1.000
                                                      0.037    -0.000

  ---------------------------------------------------------
                                                    -51.455
                                      (S)           -51.695
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003698


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0343241648
                  INT       -0.0343241648     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007110726
                  INT       -0.0007110726     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000047534
                  INT       -0.0000047534     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337831740
                  INT       -0.0337831740     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022104024
                  INT       -0.0022104024     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001860111
                  INT       -0.0001860111     RAT   1.0000000000
 IT   3  charge   DNS       -0.0173509246
                  INT       -0.0173509246     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041638853
                  INT       -0.0041638853     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000508337
                  INT       -0.0000508337     RAT   1.0000000000
 IT   4  charge   DNS       -0.0033938508
                  INT       -0.0033938508     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011343871
                  INT       -0.0011343871     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000896565
                  INT        0.0000896565     RAT   1.0000000000
 IT   5  charge   DNS       -0.0341661404
                  INT       -0.0341661404     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006165019
                  INT       -0.0006165019     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000176123
                  INT       -0.0000176123     RAT   1.0000000000
 IT   6  charge   DNS       -0.0425115216
                  INT       -0.0425115216     RAT   1.0000000000
 IT   6  spin     DNS       -0.0030120332
                  INT       -0.0030120332     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001372191
                  INT       -0.0001372191     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305050222
                  INT       -0.0305050222     RAT   1.0000000000
 IT   7  spin     DNS       -0.0049323184
                  INT       -0.0049323184     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000610004
                  INT       -0.0000610004     RAT   1.0000000000
 IT   8  charge   DNS       -0.0149733407
                  INT       -0.0149733407     RAT   1.0000000000
 IT   8  spin     DNS        0.0011394690
                  INT        0.0011394690     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001399303
                  INT       -0.0001399303     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3135922636
 <SCF>:     TOTDOSEF    28.0064144707  TOTDOSEFX   28.0064144707

 <CHRDNS>:  TOTNOS       9.3135922636  DQ           0.3135922636
 <CHRDNS>:  TOTDOS      28.0064144707  TOTDOSX     28.0064144707


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.31359226 els.
 E_F CORRECTION     -0.01119716
 NEW FERMI ENERGY    0.72378968


  33 E= 0.7238 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1627   1.0234    0.0040  -0.0023  -0.00000  0.00000    -6.10 s      0.03
  p    1.2468   1.5153   -0.0331  -0.0080   0.00131 -0.00000     0.04 ns     0.00
  d    1.7238   0.3436   -0.0164   0.0028  -0.00668 -0.00009    -0.03 cor    0.03
  f    0.3495   0.0620   -0.0091   0.0009  -0.00162  0.00002   -0.01
 sum   3.4828   2.9444   -0.0546  -0.0066  -0.00698 -0.00006    -6.11 v+c   -6.08
 E_band         1.34419515 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7238 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1689   0.5715   -0.0011  -0.0021   0.00000  0.00000   -10.29 s      0.32
  p    1.8834   0.7289   -0.1613  -0.0006   0.00217 -0.00005    -0.06 ns    -0.00
  d   13.5983   2.5292   -0.4900  -0.0165   0.03970 -0.00136    -0.23 cor    0.31
  f    0.3748   0.0704   -0.0097   0.0009  -0.00163  0.00003   -0.01
 sum  16.0253   3.8999   -0.6621  -0.0183   0.04025 -0.00139   -10.58 v+c  -10.27
 E_band         2.26901379 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7238 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.6204   -0.0004  -0.0022   0.00000  0.00000   -10.97 s      0.69
  p    1.7170   0.8071   -0.1315  -0.0021   0.00197 -0.00004    -0.02 ns    -0.00
  d   15.6485   3.5284   -0.3108  -0.0363   0.04831 -0.00065    -0.07 cor    0.68
  f    0.3638   0.0675   -0.0094   0.0009  -0.00161  0.00003   -0.01
 sum  17.8949   5.0235   -0.4521  -0.0397   0.04868 -0.00066   -11.07 v+c  -10.39
 E_band         2.95245798 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7238 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1663   0.6585   -0.0009   0.0033  -0.00000 -0.00000    21.62 s    -51.29
  p    1.6528   0.8600   -0.1317   0.0065   0.00209 -0.00010    -0.18 ns     0.24
  d   16.3439   4.5681   -0.9421   0.3340   0.14702 -0.00388    -2.79 cor  -51.05
  f    0.3521   0.0648   -0.0078   0.0011  -0.00154  0.00003   -0.01
 sum  18.5150   6.1515   -1.0825   0.3449   0.14757 -0.00395    18.63 v+c  -32.42
 E_band         3.63566864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7238 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1986   1.0150    0.0061  -0.0024  -0.00000  0.00000    -6.37 s      0.03
  p    1.2511   1.5050   -0.0305  -0.0078   0.00124 -0.00000     0.03 ns     0.00
  d    1.8284   0.3549   -0.0487   0.0033  -0.00725 -0.00013    -0.03 cor    0.03
  f    0.3364   0.0630   -0.0132   0.0010  -0.00170  0.00002   -0.01
 sum   3.6145   2.9379   -0.0864  -0.0059  -0.00770 -0.00012    -6.38 v+c   -6.35
 E_band         1.33405833 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7238 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1882   0.5675   -0.0001  -0.0020   0.00000  0.00000    -9.81 s      0.37
  p    1.7723   0.7447   -0.1406  -0.0009   0.00182 -0.00004    -0.04 ns    -0.00
  d   12.3084   2.5201   -0.4007  -0.0211   0.03015 -0.00112    -0.17 cor    0.37
  f    0.3693   0.0713   -0.0141   0.0010  -0.00179  0.00002   -0.01
 sum  14.6382   3.9035   -0.5555  -0.0230   0.03018 -0.00114   -10.03 v+c   -9.66
 E_band         2.24948204 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7238 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1870   0.6158    0.0007  -0.0022  -0.00000  0.00000   -10.63 s      0.75
  p    1.6345   0.8205   -0.1157  -0.0022   0.00167 -0.00003    -0.01 ns    -0.00
  d   15.7414   3.5219   -0.1593  -0.0416   0.03479 -0.00054    -0.02 cor    0.74
  f    0.3572   0.0684   -0.0138   0.0010  -0.00175  0.00002   -0.01
 sum  17.9200   5.0266   -0.2882  -0.0450   0.03470 -0.00055   -10.67 v+c   -9.93
 E_band         2.93006225 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7238 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1896   0.6519    0.0004   0.0034  -0.00000 -0.00000    21.78 s    -51.70
  p    1.5880   0.8690   -0.1173   0.0064   0.00180 -0.00009    -0.17 ns     0.24
  d   18.1221   4.5233   -0.2747   0.3552   0.15843 -0.00496    -3.31 cor  -51.45
  f    0.3447   0.0657   -0.0122   0.0012  -0.00168  0.00002   -0.01
 sum  20.2445   6.1098   -0.4039   0.3663   0.15855 -0.00503    18.29 v+c  -33.17
 E_band         3.59197029 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.0064   9.0000             0.1428           -0.00321
 E_band         5.07635458 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.944359355456873     
 <SCF>:   QEL    21.899922766214896     
 <SCF>:   QEL    23.023461066341820     
 <SCF>:   QEL    24.151461131304281     
 <SCF>:   QEL    12.937894608321697     
 <SCF>:   QEL    21.903523811151473     
 <SCF>:   QEL    23.026624769389691     
 <SCF>:   QEL    24.109801999256749     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94436  -0.05564  -0.00000    1   0.00704  -0.00493
       2   721  22  21.89992  -0.10008   0.00000    1   0.00704  -0.00493
       3   721  23  23.02346   0.02346  -0.00000    1   0.00704  -0.00493
       4   721  24  24.15146   0.15146   0.00000    1   0.00704  -0.00493
       5   721  13  12.93789  -0.06211   0.00000    2  -0.00704   0.00493
       6   721  22  21.90352  -0.09648  -0.00000    2  -0.00704   0.00493
       7   721  23  23.02662   0.02662   0.00000    2  -0.00704   0.00493
       8   721  24  24.10980   0.10980   0.00000    2  -0.00704   0.00493

     total energy       -3090.28578444

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.759361
 *******************************************************************************

     rms-error for type  1:  V =  9.5691D-01     B =  2.9393D-03
     rms-error for type  2:  V =  3.1811D-01     B =  3.9473D-03
     rms-error for type  3:  V =  2.7777D-01     B =  7.2617D-03
     rms-error for type  4:  V =  8.9610D-01     B =  3.7059D-02
     rms-error for type  5:  V =  1.0613D+00     B =  2.7031D-03
     rms-error for type  6:  V =  2.6783D-01     B =  5.1257D-03
     rms-error for type  7:  V =  3.4077D-01     B =  8.2043D-03
     rms-error for type  8:  V =  4.7709D-01     B =  3.4098D-02
     iter.   6     average:  V =  1.0613D+00     B =  3.7059D-02

     execution time for last iteration        11.111 sec


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


 *******************************************************************************
   6 ERR 0.106E+01 0.371E-01 EF  0.72379 -0.01120 D  28.006 M   0.1428  -0.0032
     ETOT      -3090.28578444    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.617

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.327916     2     2    core     -
          Al     1  13   2  s  1/2      -6.678331     2     4    core     -
          Al     1  13   2  p  1/2      -3.923205
          Al     1  13   2  p  3/2      -3.890879     6    10    core     -

          Ti     2  22   1  s  1/2    -355.604029     2     2    core     -
          Ti     2  22   2  s  1/2     -38.099779     2     4    core     -
          Ti     2  22   2  p  1/2     -31.657267
          Ti     2  22   2  p  3/2     -31.234172     6    10    core     -
          Ti     2  22   3  s  1/2      -3.346556     2    12    core     -
          Ti     2  22   3  p  1/2      -1.664722
          Ti     2  22   3  p  3/2      -1.616831     6    18    core     -

          V      3  23   1  s  1/2    -392.020315     2     2    core     -
          V      3  23   2  s  1/2     -42.956875     2     4    core     -
          V      3  23   2  p  1/2     -36.083392
          V      3  23   2  p  3/2     -35.562962     6    10    core     -
          V      3  23   3  s  1/2      -3.911244     2    12    core     -
          V      3  23   3  p  1/2      -2.057063
          V      3  23   3  p  3/2      -1.995867     6    18    core     -

          Cr     4  24   1  s  1/2    -430.260044     2     2    core     -
          Cr     4  24   2  s  1/2     -48.058549     2     4    core     -
          Cr     4  24   2  p  1/2     -40.752785
          Cr     4  24   2  p  3/2     -40.118735     6    10    core     -
          Cr     4  24   3  s  1/2      -4.467290     2    12    core     -
          Cr     4  24   3  p  1/2      -2.438538
          Cr     4  24   3  p  3/2      -2.361893     6    18    core     -

          Al     5  13   1  s  1/2    -109.331610     2     2    core     -
          Al     5  13   2  s  1/2      -6.679845     2     4    core     -
          Al     5  13   2  p  1/2      -3.924813
          Al     5  13   2  p  3/2      -3.892477     6    10    core     -

          Ti     6  22   1  s  1/2    -355.613939     2     2    core     -
          Ti     6  22   2  s  1/2     -38.109828     2     4    core     -
          Ti     6  22   2  p  1/2     -31.667340
          Ti     6  22   2  p  3/2     -31.244242     6    10    core     -
          Ti     6  22   3  s  1/2      -3.352529     2    12    core     -
          Ti     6  22   3  p  1/2      -1.670025
          Ti     6  22   3  p  3/2      -1.622062     6    18    core     -

          V      7  23   1  s  1/2    -392.030762     2     2    core     -
          V      7  23   2  s  1/2     -42.967379     2     4    core     -
          V      7  23   2  p  1/2     -36.093928
          V      7  23   2  p  3/2     -35.573494     6    10    core     -
          V      7  23   3  s  1/2      -3.917991     2    12    core     -
          V      7  23   3  p  1/2      -2.063251
          V      7  23   3  p  3/2      -2.001983     6    18    core     -

          Cr     8  24   1  s  1/2    -430.269874     2     2    core     -
          Cr     8  24   2  s  1/2     -48.068195     2     4    core     -
          Cr     8  24   2  p  1/2     -40.762487
          Cr     8  24   2  p  3/2     -40.128432     6    10    core     -
          Cr     8  24   3  s  1/2      -4.473794     2    12    core     -
          Cr     8  24   3  p  1/2      -2.444622
          Cr     8  24   3  p  3/2      -2.367912     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.32793377      -345271.008    -0.997
   1   1s1/2  1/2  -1   2    -109.32789764       345271.063     0.997
                                                      0.055    -0.000

   1   2s1/2 -1/2  -1  12      -6.67835235       -23335.025    -1.000
   1   2s1/2  1/2  -1   3      -6.67830925        23335.017     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.89090495        -3543.857    -1.000
   1   2p3/2 -1/2  -2   4      -3.89088768        -1182.872    -0.332
   1   2p1/2 -1/2   1   5      -3.92319628        -6003.683     0.332
   1   2p3/2  1/2  -2   3      -3.89087043         1179.709     0.335
   1   2p1/2  1/2   1   3      -3.92321352         6006.841    -0.334
   1   2p3/2  3/2  -2   3      -3.89085321         3543.863     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.60403283     -1761373.159    -0.992
   2   1s1/2  1/2  -1   2    -355.60402468      1761373.154     0.992
                                                     -0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.09983306      -154145.301    -0.999
   2   2s1/2  1/2  -1   3     -38.09972507       154145.848     0.999
                                                      0.547    -0.000

   2   2p3/2 -3/2  -2  10     -31.23421601       -25851.335    -0.998
   2   2p3/2 -1/2  -2   3     -31.23418686        -8618.620    -0.333
   2   2p1/2 -1/2   1   5     -31.65725277       -45075.295     0.332
   2   2p3/2  1/2  -2   3     -31.23415771         8615.636     0.333
   2   2p1/2  1/2   1   3     -31.65728140        45078.185    -0.332
   2   2p3/2  3/2  -2   2     -31.23412857        25851.428     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.34671342       -21165.918    -1.000
   2   3s1/2  1/2  -1   3      -3.34639851        21165.862     1.000
                                                     -0.056     0.000

   2   3p3/2 -3/2  -2  14      -1.61698722        -2953.437    -1.000
   2   3p3/2 -1/2  -2   4      -1.61688251         -989.943    -0.327
   2   3p1/2 -1/2   1   5      -1.66467033        -5159.572     0.327
   2   3p3/2  1/2  -2   3      -1.61677825          979.113     0.339
   2   3p1/2  1/2   1   3      -1.66477470         5170.414    -0.339
   2   3p3/2  3/2  -2   3      -1.61667444         2953.423     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.482
                                      (S)             0.486
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000249

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02032212     -2023756.658    -0.991
   3   1s1/2  1/2  -1   2    -392.02030855      2023756.700     0.991
                                                      0.042    -0.000

   3   2s1/2 -1/2  -1   7     -42.95700650      -180180.997    -0.998
   3   2s1/2  1/2  -1   3     -42.95674339       180182.377     0.998
                                                      1.381    -0.000

   3   2p3/2 -3/2  -2   9     -35.56306716       -30282.920    -0.998
   3   2p3/2 -1/2  -2   3     -35.56299678       -10097.779    -0.332
   3   2p1/2 -1/2   1   5     -36.08335754       -53022.380     0.331
   3   2p3/2  1/2  -2   3     -35.56292642        10090.916     0.333
   3   2p1/2  1/2   1   3     -36.08342654        53029.006    -0.332
   3   2p3/2  3/2  -2   3     -35.56285608        30283.153     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.91159191       -25328.286    -1.000
   3   3s1/2  1/2  -1   3      -3.91089678        25327.940     1.000
                                                     -0.346     0.000

   3   3p3/2 -3/2  -2  14      -1.99620961        -3585.302    -1.000
   3   3p3/2 -1/2  -2   4      -1.99597956        -1206.550    -0.323
   3   3p1/2 -1/2   1   5      -2.05695009        -6286.778     0.323
   3   3p3/2  1/2  -2   3      -1.99575123         1183.994     0.343
   3   3p1/2  1/2   1   3      -2.05717893         6309.409    -0.343
   3   3p3/2  3/2  -2   3      -1.99552460         3585.224     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.070
                                      (S)             1.076
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000229

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25996567     -2312226.729    -0.990
   4   1s1/2  1/2  -1   2    -430.26012309      2312224.112     0.990
                                                     -2.617     0.000

   4   2s1/2 -1/2  -1   7     -48.05162754      -209246.217    -0.998
   4   2s1/2  1/2  -1   3     -48.06547227       209170.052     0.998
                                                    -76.165     0.000

   4   2p3/2 -3/2  -2   9     -40.11329315       -35215.618    -0.998
   4   2p3/2 -1/2  -2   4     -40.11688135       -11571.697    -0.348
   4   2p1/2 -1/2   1   5     -40.75460064       -62080.827     0.347
   4   2p3/2  1/2  -2   3     -40.12050943        11909.618     0.317
   4   2p1/2  1/2   1   3     -40.75105154        61755.969    -0.316
   4   2p3/2  3/2  -2   3     -40.12417875        35202.749     0.998
                                                      0.194     0.000

   4   3s1/2 -1/2  -1  11      -4.45083045       -29919.556    -1.000
   4   3s1/2  1/2  -1   3      -4.48375087        29949.399     1.000
                                                     29.843    -0.000

   4   3p3/2 -3/2  -2  13      -2.34584585        -4276.793    -1.000
   4   3p3/2 -1/2  -2   4      -2.35398977        -1177.238    -0.624
   4   3p1/2 -1/2   1   5      -2.44646515        -7808.761     0.624
   4   3p3/2  1/2  -2   4      -2.36392571         2238.365    -0.091
   4   3p1/2  1/2   1   4      -2.43648557         6740.875     0.091
   4   3p3/2  3/2  -2   3      -2.37794285         4283.586     1.000
                                                      0.034    -0.000

  ---------------------------------------------------------
                                                    -48.710
                                      (S)           -48.939
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003614

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.33162728      -345272.176    -0.997
   5   1s1/2  1/2  -1   2    -109.33159184       345272.227     0.997
                                                      0.051    -0.000

   5   2s1/2 -1/2  -1  12      -6.67986561       -23339.393    -1.000
   5   2s1/2  1/2  -1   3      -6.67982361        23339.384     1.000
                                                     -0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.89250200        -3544.890    -1.000
   5   2p3/2 -1/2  -2   4      -3.89248521        -1183.172    -0.332
   5   2p1/2 -1/2   1   5      -3.92480443        -6005.459     0.332
   5   2p3/2  1/2  -2   3      -3.89246844         1180.096     0.335
   5   2p1/2  1/2   1   3      -3.92482120         6008.530    -0.334
   5   2p3/2  3/2  -2   3      -3.89245169         3544.895     1.000
                                                      0.000     0.000

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


          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    -355.61394304     -1761372.647    -0.992
   6   1s1/2  1/2  -1   2    -355.61393469      1761372.648     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.10989107      -154146.943    -0.999
   6   2s1/2  1/2  -1   3     -38.10976589       154147.583     0.999
                                                      0.640    -0.000

   6   2p3/2 -3/2  -2  10     -31.24429245       -25851.540    -0.998
   6   2p3/2 -1/2  -2   3     -31.24425870        -8618.926    -0.333
   6   2p1/2 -1/2   1   5     -31.66732335       -45075.418     0.332
   6   2p3/2  1/2  -2   3     -31.24422496         8615.471     0.333
   6   2p1/2  1/2   1   3     -31.66735649        45078.762    -0.332
   6   2p3/2  3/2  -2   2     -31.24419123        25851.649     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.35271308       -21182.795    -1.000
   6   3s1/2  1/2  -1   3      -3.35234454        21182.741     1.000
                                                     -0.053     0.000

   6   3p3/2 -3/2  -2  14      -1.62224534        -2957.196    -1.000
   6   3p3/2 -1/2  -2   4      -1.62212257         -992.143    -0.326
   6   3p1/2 -1/2   1   5      -1.66996410        -5165.060     0.326
   6   3p3/2  1/2  -2   3      -1.62200043          979.457     0.340
   6   3p1/2  1/2   1   3      -1.67008636         5177.757    -0.340
   6   3p3/2  3/2  -2   3      -1.62187891         2957.181     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.584
                                      (S)             0.588
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000283

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.03076857     -2023756.253    -0.991
   7   1s1/2  1/2  -1   2    -392.03075506      2023756.300     0.991
                                                      0.047    -0.000

   7   2s1/2 -1/2  -1   7     -42.96752403      -180182.667    -0.998
   7   2s1/2  1/2  -1   3     -42.96723473       180184.192     0.998
                                                      1.525    -0.000

   7   2p3/2 -3/2  -2   9     -35.57360967       -30283.136    -0.998
   7   2p3/2 -1/2  -2   3     -35.57353242       -10098.191    -0.332
   7   2p1/2 -1/2   1   5     -36.09389016       -53022.435     0.331
   7   2p3/2  1/2  -2   3     -35.57345519        10090.657     0.333
   7   2p1/2  1/2   1   3     -36.09396589        53029.707    -0.332
   7   2p3/2  3/2  -2   3     -35.57337798        30283.394     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.91837334       -25345.018    -1.000
   7   3s1/2  1/2  -1   3      -3.91760808        25344.638     1.000
                                                     -0.380     0.000

   7   3p3/2 -3/2  -2  14      -2.00236029        -3589.122    -1.000
   7   3p3/2 -1/2  -2   4      -2.00210690        -1208.994    -0.322
   7   3p1/2 -1/2   1   5      -2.06312724        -6292.135     0.322
   7   3p3/2  1/2  -2   3      -2.00185559         1184.170     0.344
   7   3p1/2  1/2   1   3      -2.06337911         6317.043    -0.344
   7   3p3/2  3/2  -2   3      -2.00160632         3589.035     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.186
                                      (S)             1.193
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000237

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26979425     -2312226.741    -0.990
   8   1s1/2  1/2  -1   2    -430.26995375      2312224.092     0.990
                                                     -2.648     0.000

   8   2s1/2 -1/2  -1   7     -48.06118672      -209248.615    -0.998
   8   2s1/2  1/2  -1   3     -48.07520468       209171.498     0.998
                                                    -77.116     0.000

   8   2p3/2 -3/2  -2   9     -40.12292152       -35215.993    -0.998
   8   2p3/2 -1/2  -2   4     -40.12655408       -11569.789    -0.348
   8   2p1/2 -1/2   1   5     -40.76432569       -62083.249     0.347
   8   2p3/2  1/2  -2   3     -40.13022752        11911.937     0.317
   8   2p1/2  1/2   1   3     -40.76073221        61754.327    -0.316
   8   2p3/2  3/2  -2   3     -40.13394326        35202.963     0.998
                                                      0.197     0.000

   8   3s1/2 -1/2  -1  11      -4.45712743       -29933.941    -1.000
   8   3s1/2  1/2  -1   3      -4.49046079        29964.116     1.000
                                                     30.175    -0.000

   8   3p3/2 -3/2  -2  13      -2.35166117        -4280.133    -1.000
   8   3p3/2 -1/2  -2   4      -2.35988303        -1177.527    -0.626
   8   3p1/2 -1/2   1   5      -2.45267446        -7815.413     0.626
   8   3p3/2  1/2  -2   4      -2.36992822         2252.825    -0.096
   8   3p1/2  1/2   1   4      -2.44258521         6733.284     0.096
   8   3p3/2  3/2  -2   3      -2.38416486         4286.995     1.000
                                                      0.031    -0.000

  ---------------------------------------------------------
                                                    -49.362
                                      (S)           -49.590
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003456


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0334846718
                  INT       -0.0334846718     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006563330
                  INT       -0.0006563330     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000053833
                  INT       -0.0000053833     RAT   1.0000000000
 IT   2  charge   DNS       -0.0329159157
                  INT       -0.0329159157     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022661296
                  INT       -0.0022661296     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001781068
                  INT       -0.0001781068     RAT   1.0000000000
 IT   3  charge   DNS       -0.0166186646
                  INT       -0.0166186646     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041886556
                  INT       -0.0041886556     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000426540
                  INT       -0.0000426540     RAT   1.0000000000
 IT   4  charge   DNS       -0.0025349215
                  INT       -0.0025349215     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008348971
                  INT       -0.0008348971     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000901775
                  INT        0.0000901775     RAT   1.0000000000
 IT   5  charge   DNS       -0.0334352082
                  INT       -0.0334352082     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005795557
                  INT       -0.0005795557     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000167117
                  INT       -0.0000167117     RAT   1.0000000000
 IT   6  charge   DNS       -0.0415543632
                  INT       -0.0415543632     RAT   1.0000000000
 IT   6  spin     DNS       -0.0028248617
                  INT       -0.0028248617     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001460684
                  INT       -0.0001460684     RAT   1.0000000000
 IT   7  charge   DNS       -0.0289193850
                  INT       -0.0289193850     RAT   1.0000000000
 IT   7  spin     DNS       -0.0047652081
                  INT       -0.0047652081     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000620505
                  INT       -0.0000620505     RAT   1.0000000000
 IT   8  charge   DNS       -0.0117496915
                  INT       -0.0117496915     RAT   1.0000000000
 IT   8  spin     DNS        0.0013177291
                  INT        0.0013177291     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000960224
                  INT       -0.0000960224     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3129275743
 <SCF>:     TOTDOSEF    29.0026401921  TOTDOSEFX   29.0026401921

 <CHRDNS>:  TOTNOS       9.3129275743  DQ           0.3129275743
 <CHRDNS>:  TOTDOS      29.0026401921  TOTDOSX     29.0026401921


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.31292757 els.
 E_F CORRECTION     -0.01078962
 NEW FERMI ENERGY    0.71300006


  33 E= 0.7130 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1661   1.0260    0.0035  -0.0022  -0.00000  0.00000    -5.84 s      0.05
  p    1.3342   1.5082   -0.0410  -0.0076   0.00137  0.00000     0.04 ns     0.00
  d    1.7291   0.3370   -0.0174   0.0027  -0.00693 -0.00009    -0.03 cor    0.05
  f    0.3540   0.0611   -0.0100   0.0009  -0.00168  0.00002   -0.01
 sum   3.5834   2.9323   -0.0649  -0.0063  -0.00724 -0.00007    -5.85 v+c   -5.80
 E_band         1.31314758 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7130 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1768   0.5688   -0.0016  -0.0020   0.00000  0.00000    -9.94 s      0.49
  p    2.0607   0.7135   -0.1762  -0.0001   0.00238 -0.00006    -0.07 ns    -0.00
  d   13.8585   2.5642   -0.4824  -0.0186   0.04272 -0.00130    -0.21 cor    0.48
  f    0.3795   0.0692   -0.0107   0.0009  -0.00170  0.00002   -0.01
 sum  16.4755   3.9157   -0.6708  -0.0199   0.04341 -0.00134   -10.24 v+c   -9.76
 E_band         2.24572155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7130 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1739   0.6147   -0.0009  -0.0022   0.00000  0.00000   -10.73 s      1.08
  p    1.8938   0.7858   -0.1485  -0.0015   0.00220 -0.00004    -0.03 ns    -0.01
  d   16.0337   3.5528   -0.2829  -0.0394   0.04946 -0.00055    -0.03 cor    1.07
  f    0.3668   0.0661   -0.0104   0.0008  -0.00167  0.00002   -0.01
 sum  18.4681   5.0194   -0.4427  -0.0422   0.05000 -0.00057   -10.81 v+c   -9.74
 E_band         2.91025130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7130 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1750   0.6497   -0.0015   0.0031   0.00000 -0.00000    20.31 s    -48.94
  p    1.8347   0.8322   -0.1514   0.0066   0.00237 -0.00010    -0.18 ns     0.23
  d   16.9413   4.5553   -0.9277   0.3294   0.15574 -0.00398    -2.84 cor  -48.71
  f    0.3540   0.0633   -0.0088   0.0010  -0.00159  0.00003   -0.01
 sum  19.3051   6.1005   -1.0894   0.3401   0.15653 -0.00406    17.28 v+c  -31.43
 E_band         3.56040147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7130 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2019   1.0196    0.0053  -0.0023  -0.00000  0.00000    -6.08 s      0.04
  p    1.3314   1.5024   -0.0388  -0.0074   0.00128  0.00000     0.03 ns     0.00
  d    1.8351   0.3482   -0.0466   0.0032  -0.00761 -0.00012    -0.03 cor    0.04
  f    0.3414   0.0618   -0.0132   0.0009  -0.00176  0.00002   -0.01
 sum   3.7097   2.9319   -0.0933  -0.0056  -0.00808 -0.00011    -6.09 v+c   -6.05
 E_band         1.30459127 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7130 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5647   -0.0008  -0.0019   0.00000  0.00000    -9.42 s      0.59
  p    1.9335   0.7293   -0.1559  -0.0003   0.00198 -0.00005    -0.05 ns    -0.00
  d   12.7356   2.5531   -0.4038  -0.0215   0.03262 -0.00114    -0.17 cor    0.58
  f    0.3737   0.0696   -0.0142   0.0010  -0.00184  0.00002   -0.01
 sum  15.2391   3.9166   -0.5746  -0.0227   0.03276 -0.00117    -9.66 v+c   -9.07
 E_band         2.22569334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7130 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1954   0.6100   -0.0001  -0.0021   0.00000  0.00000   -10.33 s      1.19
  p    1.7952   0.7992   -0.1325  -0.0016   0.00185 -0.00003    -0.02 ns    -0.01
  d   16.2682   3.5511   -0.1749  -0.0432   0.03779 -0.00052    -0.01 cor    1.19
  f    0.3602   0.0666   -0.0138   0.0009  -0.00179  0.00002   -0.01
 sum  18.6191   5.0268   -0.3212  -0.0459   0.03785 -0.00053   -10.38 v+c   -9.19
 E_band         2.89234252 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7130 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1982   0.6444   -0.0005   0.0033  -0.00000 -0.00000    20.82 s    -49.59
  p    1.7497   0.8440   -0.1357   0.0066   0.00202 -0.00009    -0.17 ns     0.23
  d   18.5886   4.6051   -0.3692   0.3541   0.17029 -0.00453    -3.17 cor  -49.36
  f    0.3472   0.0638   -0.0122   0.0011  -0.00172  0.00002   -0.01
 sum  20.8837   6.1574   -0.5176   0.3651   0.17059 -0.00460    17.46 v+c  -31.90
 E_band         3.57463771 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0026   9.0000             0.1403           -0.00310
 E_band         5.00596466 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.932332874907745     
 <SCF>:   QEL    21.915662051261346     
 <SCF>:   QEL    23.019396389052254     
 <SCF>:   QEL    24.100482727705955     
 <SCF>:   QEL    12.931945209111959     
 <SCF>:   QEL    21.916608151579702     
 <SCF>:   QEL    23.026843642412647     
 <SCF>:   QEL    24.157367721235090     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93233  -0.06767  -0.00000    1  -0.00732   0.00513
       2   721  22  21.91566  -0.08434  -0.00000    1  -0.00732   0.00513
       3   721  23  23.01940   0.01940   0.00000    1  -0.00732   0.00513
       4   721  24  24.10048   0.10048  -0.00000    1  -0.00732   0.00513
       5   721  13  12.93195  -0.06805   0.00000    2   0.00732  -0.00513
       6   721  22  21.91661  -0.08339  -0.00000    2   0.00732  -0.00513
       7   721  23  23.02684   0.02684   0.00000    2   0.00732  -0.00513
       8   721  24  24.15737   0.15737  -0.00000    2   0.00732  -0.00513

     total energy       -3090.29399587

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.755856
 *******************************************************************************

     rms-error for type  1:  V =  8.5606D-01     B =  2.3519D-03
     rms-error for type  2:  V =  1.6112D-01     B =  3.6533D-03
     rms-error for type  3:  V =  3.2621D-01     B =  6.5010D-03
     rms-error for type  4:  V =  4.0582D-01     B =  3.2495D-02
     rms-error for type  5:  V =  1.1661D+00     B =  2.1494D-03
     rms-error for type  6:  V =  1.7498D-01     B =  4.1365D-03
     rms-error for type  7:  V =  1.7055D-01     B =  6.9412D-03
     rms-error for type  8:  V =  8.1302D-01     B =  3.0433D-02
     iter.   7     average:  V =  1.1661D+00     B =  3.2495D-02

     execution time for last iteration        11.127 sec


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


 *******************************************************************************
   7 ERR 0.117E+01 0.325E-01 EF  0.71300 -0.01079 D  29.003 M   0.1403  -0.0031
     ETOT      -3090.29399587    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.624

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.340230     2     2    core     -
          Al     1  13   2  s  1/2      -6.690281     2     4    core     -
          Al     1  13   2  p  1/2      -3.935084
          Al     1  13   2  p  3/2      -3.902753     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616769     2     2    core     -
          Ti     2  22   2  s  1/2     -38.112966     2     4    core     -
          Ti     2  22   2  p  1/2     -31.670463
          Ti     2  22   2  p  3/2     -31.247365     6    10    core     -
          Ti     2  22   3  s  1/2      -3.354519     2    12    core     -
          Ti     2  22   3  p  1/2      -1.672067
          Ti     2  22   3  p  3/2      -1.624105     6    18    core     -

          V      3  23   1  s  1/2    -392.033456     2     2    core     -
          V      3  23   2  s  1/2     -42.970719     2     4    core     -
          V      3  23   2  p  1/2     -36.097233
          V      3  23   2  p  3/2     -35.576800     6    10    core     -
          V      3  23   3  s  1/2      -3.919040     2    12    core     -
          V      3  23   3  p  1/2      -2.064233
          V      3  23   3  p  3/2      -2.002950     6    18    core     -

          Cr     4  24   1  s  1/2    -430.265570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.068450     2     4    core     -
          Cr     4  24   2  p  1/2     -40.762200
          Cr     4  24   2  p  3/2     -40.128185     6    10    core     -
          Cr     4  24   3  s  1/2      -4.475131     2    12    core     -
          Cr     4  24   3  p  1/2      -2.445825
          Cr     4  24   3  p  3/2      -2.369101     6    18    core     -

          Al     5  13   1  s  1/2    -109.345858     2     2    core     -
          Al     5  13   2  s  1/2      -6.693645     2     4    core     -
          Al     5  13   2  p  1/2      -3.938545
          Al     5  13   2  p  3/2      -3.906203     6    10    core     -

          Ti     6  22   1  s  1/2    -355.627374     2     2    core     -
          Ti     6  22   2  s  1/2     -38.123823     2     4    core     -
          Ti     6  22   2  p  1/2     -31.681327
          Ti     6  22   2  p  3/2     -31.258227     6    10    core     -
          Ti     6  22   3  s  1/2      -3.361498     2    12    core     -
          Ti     6  22   3  p  1/2      -1.678380
          Ti     6  22   3  p  3/2      -1.630348     6    18    core     -

          V      7  23   1  s  1/2    -392.043622     2     2    core     -
          V      7  23   2  s  1/2     -42.981065     2     4    core     -
          V      7  23   2  p  1/2     -36.107589
          V      7  23   2  p  3/2     -35.587154     6    10    core     -
          V      7  23   3  s  1/2      -3.926082     2    12    core     -
          V      7  23   3  p  1/2      -2.070748
          V      7  23   3  p  3/2      -2.009397     6    18    core     -

          Cr     8  24   1  s  1/2    -430.270395     2     2    core     -
          Cr     8  24   2  s  1/2     -48.073303     2     4    core     -
          Cr     8  24   2  p  1/2     -40.767063
          Cr     8  24   2  p  3/2     -40.133047     6    10    core     -
          Cr     8  24   3  s  1/2      -4.478236     2    12    core     -
          Cr     8  24   3  p  1/2      -2.448624
          Cr     8  24   3  p  3/2      -2.371856     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.34025113      -345271.835    -0.997
   1   1s1/2  1/2  -1   2    -109.34020893       345271.900     0.997
                                                      0.065    -0.000

   1   2s1/2 -1/2  -1  12      -6.69030614       -23337.950    -1.000
   1   2s1/2  1/2  -1   3      -6.69025579        23337.941     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.90278279        -3544.498    -1.000
   1   2p3/2 -1/2  -2   4      -3.90276260        -1183.354    -0.332
   1   2p1/2 -1/2   1   5      -3.93507427        -6004.484     0.331
   1   2p3/2  1/2  -2   3      -3.90274244         1179.656     0.335
   1   2p1/2  1/2   1   3      -3.93509443         6008.175    -0.335
   1   2p3/2  3/2  -2   3      -3.90272230         3544.505     1.000
                                                      0.000     0.000

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


          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    -355.61677314     -1761372.134    -0.992
   2   1s1/2  1/2  -1   2    -355.61676388      1761372.128     0.992
                                                     -0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.11303054      -154147.676    -0.999
   2   2s1/2  1/2  -1   3     -38.11290087       154148.336     0.999
                                                      0.660    -0.000

   2   2p3/2 -3/2  -2  10     -31.24741704       -25851.579    -0.998
   2   2p3/2 -1/2  -2   3     -31.24738210        -8619.001    -0.333
   2   2p1/2 -1/2   1   5     -31.67044590       -45075.418     0.332
   2   2p3/2  1/2  -2   3     -31.24734716         8615.424     0.333
   2   2p1/2  1/2   1   3     -31.67048022        45078.881    -0.332
   2   2p3/2  3/2  -2   2     -31.24731222        25851.692     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.35470810       -21184.492    -1.000
   2   3s1/2  1/2  -1   3      -3.35432957        21184.427     1.000
                                                     -0.066     0.000

   2   3p3/2 -3/2  -2  14      -1.62429348        -2957.592    -1.000
   2   3p3/2 -1/2  -2   4      -1.62416748         -992.445    -0.326
   2   3p1/2 -1/2   1   5      -1.67200451        -5165.572     0.326
   2   3p3/2  1/2  -2   3      -1.62404214          979.425     0.340
   2   3p1/2  1/2   1   3      -1.67212998         5178.606    -0.340
   2   3p3/2  3/2  -2   3      -1.62391745         2957.575     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.583
                                      (S)             0.588
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000297

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03346395     -2023755.078    -0.991
   3   1s1/2  1/2  -1   2    -392.03344826      2023755.127     0.991
                                                      0.050    -0.000

   3   2s1/2 -1/2  -1   7     -42.97087851      -180183.594    -0.998
   3   2s1/2  1/2  -1   3     -42.97055980       180185.270     0.998
                                                      1.676    -0.000

   3   2p3/2 -3/2  -2   9     -35.57692733       -30283.131    -0.998
   3   2p3/2 -1/2  -2   3     -35.57684216       -10098.580    -0.332
   3   2p1/2 -1/2   1   5     -36.09719146       -53022.052     0.331
   3   2p3/2  1/2  -2   3     -35.57675702        10090.275     0.333
   3   2p1/2  1/2   1   3     -36.09727496        53030.070    -0.332
   3   2p3/2  3/2  -2   3     -35.57667191        30283.414     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.91946030       -25351.011    -1.000
   3   3s1/2  1/2  -1   3      -3.91861942        25350.587     1.000
                                                     -0.424     0.000

   3   3p3/2 -3/2  -2  14      -2.00336415        -3590.331    -1.000
   3   3p3/2 -1/2  -2   4      -2.00308549        -1210.670    -0.321
   3   3p1/2 -1/2   1   5      -2.06409715        -6292.951     0.321
   3   3p3/2  1/2  -2   3      -2.00280935         1183.390     0.345
   3   3p1/2  1/2   1   3      -2.06437391         6320.323    -0.345
   3   3p3/2  3/2  -2   3      -2.00253568         3590.235     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.294
                                      (S)             1.302
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000273

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26549885     -2312219.625    -0.990
   4   1s1/2  1/2  -1   2    -430.26564189      2312217.102     0.990
                                                     -2.524     0.000

   4   2s1/2 -1/2  -1   7     -48.06169295      -209239.272    -0.998
   4   2s1/2  1/2  -1   3     -48.07520786       209164.815     0.998
                                                    -74.457     0.000

   4   2p3/2 -3/2  -2   9     -40.12287504       -35213.791    -0.998
   4   2p3/2 -1/2  -2   4     -40.12637724       -11575.028    -0.347
   4   2p1/2 -1/2   1   5     -40.76397060       -62074.110     0.346
   4   2p3/2  1/2  -2   3     -40.12991742        11904.759     0.318
   4   2p1/2  1/2   1   3     -40.76050763        61757.149    -0.317
   4   2p3/2  3/2  -2   3     -40.13349687        35201.212     0.998
                                                      0.190     0.000

   4   3s1/2 -1/2  -1  11      -4.45906765       -29938.704    -1.000
   4   3s1/2  1/2  -1   3      -4.49119498        29968.043     1.000
                                                     29.339    -0.000

   4   3p3/2 -3/2  -2  13      -2.35344174        -4281.251    -1.000
   4   3p3/2 -1/2  -2   4      -2.36144083        -1179.937    -0.618
   4   3p1/2 -1/2   1   5      -2.45350760        -7814.975     0.618
   4   3p3/2  1/2  -2   4      -2.37117011         2213.668    -0.080
   4   3p1/2  1/2   1   4      -2.44373549         6774.606     0.080
   4   3p3/2  3/2  -2   3      -2.38476187         4287.921     1.000
                                                      0.031    -0.000

  ---------------------------------------------------------
                                                    -47.421
                                      (S)           -47.642
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003486

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.34587848      -345273.059    -0.997
   5   1s1/2  1/2  -1   2    -109.34583699       345273.119     0.997
                                                      0.060    -0.000

   5   2s1/2 -1/2  -1  12      -6.69366935       -23342.481    -1.000
   5   2s1/2  1/2  -1   3      -6.69362020        23342.471     1.000
                                                     -0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.90623220        -3545.571    -1.000
   5   2p3/2 -1/2  -2   4      -3.90621253        -1183.664    -0.332
   5   2p1/2 -1/2   1   5      -3.93853526        -6006.332     0.331
   5   2p3/2  1/2  -2   3      -3.90619289         1180.061     0.335
   5   2p1/2  1/2   1   3      -3.93855490         6009.928    -0.335
   5   2p3/2  3/2  -2   3      -3.90617328         3545.577     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.050
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.62737886     -1761371.530    -0.992
   6   1s1/2  1/2  -1   2    -355.62736929      1761371.531     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.12389823      -154149.009    -0.999
   6   2s1/2  1/2  -1   3     -38.12374774       154149.781     0.999
                                                      0.772    -0.000

   6   2p3/2 -3/2  -2  10     -31.25828759       -25851.720    -0.998
   6   2p3/2 -1/2  -2   3     -31.25824708        -8619.337    -0.333
   6   2p1/2 -1/2   1   5     -31.68130753       -45075.384     0.332
   6   2p3/2  1/2  -2   3     -31.25820657         8615.189     0.333
   6   2p1/2  1/2   1   3     -31.68134731        45079.399    -0.332
   6   2p3/2  3/2  -2   2     -31.25816606        25851.852     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.36171983       -21201.018    -1.000
   6   3s1/2  1/2  -1   3      -3.36127707        21200.953     1.000
                                                     -0.065     0.000

   6   3p3/2 -3/2  -2  14      -1.63056859        -2961.301    -1.000
   6   3p3/2 -1/2  -2   4      -1.63042096         -994.818    -0.325
   6   3p1/2 -1/2   1   5      -1.67830753        -5170.780     0.325
   6   3p3/2  1/2  -2   3      -1.63027424          979.580     0.341
   6   3p1/2  1/2   1   3      -1.67845439         5186.032    -0.341
   6   3p3/2  3/2  -2   3      -1.63012840         2961.283     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.703
                                      (S)             0.708
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000335

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04362945     -2023754.594    -0.991
   7   1s1/2  1/2  -1   2    -392.04361376      2023754.650     0.991
                                                      0.056    -0.000

   7   2s1/2 -1/2  -1   7     -42.98124067      -180184.766    -0.998
   7   2s1/2  1/2  -1   3     -42.98088944       180186.621     0.998
                                                      1.855    -0.000

   7   2p3/2 -3/2  -2   9     -35.58729418       -30283.254    -0.998
   7   2p3/2 -1/2  -2   3     -35.58720047       -10099.043    -0.332
   7   2p1/2 -1/2   1   5     -36.10754346       -53021.874     0.331
   7   2p3/2  1/2  -2   3     -35.58710679        10089.905     0.333
   7   2p1/2  1/2   1   3     -36.10763531        53030.694    -0.332
   7   2p3/2  3/2  -2   3     -35.58701314        30283.568     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.92654524       -25366.426    -1.000
   7   3s1/2  1/2  -1   3      -3.92561805        25365.958     1.000
                                                     -0.468     0.000

   7   3p3/2 -3/2  -2  14      -2.00985406        -3593.878    -1.000
   7   3p3/2 -1/2  -2   4      -2.00954661        -1213.302    -0.320
   7   3p1/2 -1/2   1   5      -2.07059834        -6297.552     0.320
   7   3p3/2  1/2  -2   3      -2.00924222         1183.234     0.346
   7   3p1/2  1/2   1   3      -2.07090342         6327.723    -0.346
   7   3p3/2  3/2  -2   3      -2.00894082         3593.771     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.435
                                      (S)             1.443
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000283

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27032264     -2312219.574    -0.990
   8   1s1/2  1/2  -1   2    -430.27046827      2312217.010     0.990
                                                     -2.564     0.000

   8   2s1/2 -1/2  -1   7     -48.06643747      -209240.552    -0.998
   8   2s1/2  1/2  -1   3     -48.08016987       209164.902     0.998
                                                    -75.650     0.000

   8   2p3/2 -3/2  -2   9     -40.12765134       -35213.976    -0.998
   8   2p3/2 -1/2  -2   4     -40.13120929       -11572.533    -0.347
   8   2p1/2 -1/2   1   5     -40.76886295       -62076.669     0.346
   8   2p3/2  1/2  -2   3     -40.13480644        11907.573     0.318
   8   2p1/2  1/2   1   3     -40.76534424        61754.603    -0.317
   8   2p3/2  3/2  -2   3     -40.13844415        35201.195     0.998
                                                      0.193     0.000

   8   3s1/2 -1/2  -1  11      -4.46191562       -29948.022    -1.000
   8   3s1/2  1/2  -1   3      -4.49455590        29977.807     1.000
                                                     29.785    -0.000

   8   3p3/2 -3/2  -2  13      -2.35594533        -4283.462    -1.000
   8   3p3/2 -1/2  -2   4      -2.36404103        -1179.647    -0.622
   8   3p1/2 -1/2   1   5      -2.45646259        -7819.930     0.621
   8   3p3/2  1/2  -2   4      -2.37390605         2230.936    -0.087
   8   3p1/2  1/2   1   4      -2.44655413         6761.902     0.087
   8   3p3/2  3/2  -2   3      -2.38776844         4290.229     1.000
                                                      0.029    -0.000

  ---------------------------------------------------------
                                                    -48.207
                                      (S)           -48.429
  *********************************************************


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


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0322052551
                  INT       -0.0322052551     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005554457
                  INT       -0.0005554457     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000036644
                  INT        0.0000036644     RAT   1.0000000000
 IT   2  charge   DNS       -0.0352235449
                  INT       -0.0352235449     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012911280
                  INT       -0.0012911280     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002288651
                  INT       -0.0002288651     RAT   1.0000000000
 IT   3  charge   DNS       -0.0158424656
                  INT       -0.0158424656     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034216523
                  INT       -0.0034216523     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001117224
                  INT       -0.0001117224     RAT   1.0000000000
 IT   4  charge   DNS        0.0018737261
                  INT        0.0018737261     RAT   1.0000000000
 IT   4  spin     DNS        0.0007869529
                  INT        0.0007869529     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002200
                  INT        0.0000002200     RAT   1.0000000001
 IT   5  charge   DNS       -0.0324015303
                  INT       -0.0324015303     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004540665
                  INT       -0.0004540665     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000050824
                  INT       -0.0000050824     RAT   1.0000000000
 IT   6  charge   DNS       -0.0417551760
                  INT       -0.0417551760     RAT   1.0000000000
 IT   6  spin     DNS       -0.0021002971
                  INT       -0.0021002971     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001680223
                  INT       -0.0001680223     RAT   1.0000000000
 IT   7  charge   DNS       -0.0273957625
                  INT       -0.0273957625     RAT   1.0000000000
 IT   7  spin     DNS       -0.0042820928
                  INT       -0.0042820928     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000896494
                  INT       -0.0000896494     RAT   1.0000000000
 IT   8  charge   DNS       -0.0094336942
                  INT       -0.0094336942     RAT   1.0000000000
 IT   8  spin     DNS        0.0025391592
                  INT        0.0025391592     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001960957
                  INT       -0.0001960957     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1052571569
 <SCF>:     TOTDOSEF    31.4235661112  TOTDOSEFX   31.4235661112

 <CHRDNS>:  TOTNOS       9.1052571569  DQ           0.1052571569
 <CHRDNS>:  TOTDOS      31.4235661112  TOTDOSX     31.4235661112


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.10525716 els.
 E_F CORRECTION     -0.00334962
 NEW FERMI ENERGY    0.70965043


  33 E= 0.7097 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1748   1.0293    0.0018  -0.0021  -0.00000  0.00000    -5.66 s      0.06
  p    1.5596   1.5104   -0.0602  -0.0073   0.00147  0.00000     0.03 ns     0.00
  d    1.7358   0.3364   -0.0225   0.0026  -0.00660 -0.00009    -0.03 cor    0.06
  f    0.3720   0.0608   -0.0124   0.0009  -0.00149  0.00002   -0.01
 sum   3.8422   2.9369   -0.0933  -0.0059  -0.00662 -0.00006    -5.66 v+c   -5.61
 E_band         1.30466339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7097 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1975   0.5674   -0.0034  -0.0020   0.00000  0.00000    -9.62 s      0.59
  p    2.5078   0.7053   -0.1977   0.0003   0.00214 -0.00006    -0.07 ns    -0.00
  d   14.8033   2.5741   -0.4965  -0.0180   0.02829 -0.00123    -0.20 cor    0.58
  f    0.3997   0.0686   -0.0134   0.0009  -0.00146  0.00002   -0.01
 sum  17.9083   3.9153   -0.7110  -0.0188   0.02896 -0.00127    -9.91 v+c   -9.32
 E_band         2.23507432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7097 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.6122   -0.0027  -0.0021   0.00000  0.00000   -10.48 s      1.30
  p    2.3204   0.7757   -0.1760  -0.0011   0.00216 -0.00004    -0.04 ns    -0.01
  d   17.4613   3.5665   -0.3794  -0.0390   0.04302 -0.00052    -0.02 cor    1.29
  f    0.3854   0.0655   -0.0130   0.0008  -0.00144  0.00002   -0.01
 sum  20.3605   5.0199   -0.5710  -0.0413   0.04374 -0.00054   -10.55 v+c   -9.26
 E_band         2.89796345 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7097 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1941   0.6466   -0.0035   0.0030   0.00000 -0.00000    19.78 s    -47.64
  p    2.2524   0.8206   -0.1839   0.0068   0.00244 -0.00010    -0.19 ns     0.22
  d   18.2882   4.5892   -1.2636   0.3273   0.16620 -0.00383    -2.77 cor  -47.42
  f    0.3716   0.0627   -0.0113   0.0010  -0.00136  0.00003   -0.01
 sum  21.1063   6.1191   -1.4623   0.3382   0.16728 -0.00391    16.81 v+c  -30.61
 E_band         3.55623821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7097 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2080   1.0242    0.0031  -0.0022  -0.00000  0.00000    -5.89 s      0.05
  p    1.5457   1.5076   -0.0561  -0.0071   0.00130  0.00000     0.03 ns     0.00
  d    1.8728   0.3483   -0.0444   0.0031  -0.00752 -0.00012    -0.03 cor    0.05
  f    0.3645   0.0616   -0.0157   0.0009  -0.00160  0.00001   -0.01
 sum   3.9910   2.9416   -0.1131  -0.0053  -0.00782 -0.00011    -5.90 v+c   -5.85
 E_band         1.29716256 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7097 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2143   0.5636   -0.0029  -0.0019   0.00000  0.00000    -9.19 s      0.71
  p    2.3384   0.7223   -0.1768  -0.0000   0.00188 -0.00005    -0.05 ns    -0.01
  d   13.4416   2.5764   -0.4656  -0.0220   0.02429 -0.00103    -0.15 cor    0.70
  f    0.3987   0.0692   -0.0170   0.0010  -0.00166  0.00001   -0.01
 sum  16.3931   3.9315   -0.6623  -0.0229   0.02451 -0.00106    -9.41 v+c   -8.70
 E_band         2.22348326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7097 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2126   0.6077   -0.0021  -0.0021   0.00000  0.00000   -10.16 s      1.44
  p    2.1826   0.7899   -0.1575  -0.0013   0.00185 -0.00003    -0.02 ns    -0.01
  d   17.2365   3.5729   -0.3021  -0.0439   0.03150 -0.00042     0.02 cor    1.43
  f    0.3837   0.0661   -0.0164   0.0009  -0.00162  0.00002   -0.01
 sum  20.0154   5.0366   -0.4782  -0.0463   0.03173 -0.00044   -10.18 v+c   -8.75
 E_band         2.88496704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7097 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2153   0.6401   -0.0028   0.0032   0.00000 -0.00000    20.25 s    -48.43
  p    2.1353   0.8307   -0.1655   0.0068   0.00211 -0.00009    -0.17 ns     0.22
  d   19.7004   4.5619   -0.6484   0.3525   0.17000 -0.00479    -3.27 cor  -48.21
  f    0.3693   0.0633   -0.0147   0.0011  -0.00154  0.00002   -0.01
 sum  22.4203   6.0961   -0.8315   0.3637   0.17057 -0.00486    16.79 v+c  -31.41
 E_band         3.52530440 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.4236   9.0000             0.1399           -0.00305
 E_band         4.98109687 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.936864908449177     
 <SCF>:   QEL    21.915312970803981     
 <SCF>:   QEL    23.019859298522761     
 <SCF>:   QEL    24.119059003696044     
 <SCF>:   QEL    12.941637192163434     
 <SCF>:   QEL    21.931506728076855     
 <SCF>:   QEL    23.036574020494886     
 <SCF>:   QEL    24.096051543629077     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93686  -0.06314  -0.00000    1  -0.00118   0.00083
       2   721  22  21.91531  -0.08469   0.00000    1  -0.00118   0.00083
       3   721  23  23.01986   0.01986   0.00000    1  -0.00118   0.00083
       4   721  24  24.11906   0.11906  -0.00000    1  -0.00118   0.00083
       5   721  13  12.94164  -0.05836   0.00000    2   0.00118  -0.00083
       6   721  22  21.93151  -0.06849   0.00000    2   0.00118  -0.00083
       7   721  23  23.03657   0.03657  -0.00000    2   0.00118  -0.00083
       8   721  24  24.09605   0.09605   0.00000    2   0.00118  -0.00083

     total energy       -3090.29492347

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.754483
 *******************************************************************************

     rms-error for type  1:  V =  8.1370D-01     B =  1.9402D-03
     rms-error for type  2:  V =  1.0140D-01     B =  2.8648D-03
     rms-error for type  3:  V =  2.5233D-01     B =  5.4934D-03
     rms-error for type  4:  V =  5.2534D-01     B =  3.0105D-02
     rms-error for type  5:  V =  9.1824D-01     B =  1.8181D-03
     rms-error for type  6:  V =  1.3953D-01     B =  3.6915D-03
     rms-error for type  7:  V =  3.1883D-01     B =  6.2259D-03
     rms-error for type  8:  V =  1.6225D-01     B =  2.7397D-02
     iter.   8     average:  V =  9.1824D-01     B =  3.0105D-02

     execution time for last iteration        11.162 sec


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


 *******************************************************************************
   8 ERR 0.918E+00 0.301E-01 EF  0.70965 -0.00335 D  31.424 M   0.1399  -0.0030
     ETOT      -3090.29492347    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.352391     2     2    core     -
          Al     1  13   2  s  1/2      -6.702413     2     4    core     -
          Al     1  13   2  p  1/2      -3.947124
          Al     1  13   2  p  3/2      -3.914787     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623753     2     2    core     -
          Ti     2  22   2  s  1/2     -38.120961     2     4    core     -
          Ti     2  22   2  p  1/2     -31.678378
          Ti     2  22   2  p  3/2     -31.255283     6    10    core     -
          Ti     2  22   3  s  1/2      -3.359292     2    12    core     -
          Ti     2  22   3  p  1/2      -1.676408
          Ti     2  22   3  p  3/2      -1.628399     6    18    core     -

          V      3  23   1  s  1/2    -392.040358     2     2    core     -
          V      3  23   2  s  1/2     -42.978993     2     4    core     -
          V      3  23   2  p  1/2     -36.105390
          V      3  23   2  p  3/2     -35.584963     6    10    core     -
          V      3  23   3  s  1/2      -3.923818     2    12    core     -
          V      3  23   3  p  1/2      -2.068582
          V      3  23   3  p  3/2      -2.007241     6    18    core     -

          Cr     4  24   1  s  1/2    -430.263440     2     2    core     -
          Cr     4  24   2  s  1/2     -48.071208     2     4    core     -
          Cr     4  24   2  p  1/2     -40.764365
          Cr     4  24   2  p  3/2     -40.130394     6    10    core     -
          Cr     4  24   3  s  1/2      -4.478870     2    12    core     -
          Cr     4  24   3  p  1/2      -2.449231
          Cr     4  24   3  p  3/2      -2.372469     6    18    core     -

          Al     5  13   1  s  1/2    -109.359207     2     2    core     -
          Al     5  13   2  s  1/2      -6.706984     2     4    core     -
          Al     5  13   2  p  1/2      -3.951789
          Al     5  13   2  p  3/2      -3.919442     6    10    core     -

          Ti     6  22   1  s  1/2    -355.633798     2     2    core     -
          Ti     6  22   2  s  1/2     -38.131387     2     4    core     -
          Ti     6  22   2  p  1/2     -31.688791
          Ti     6  22   2  p  3/2     -31.265695     6    10    core     -
          Ti     6  22   3  s  1/2      -3.366263     2    12    core     -
          Ti     6  22   3  p  1/2      -1.682747
          Ti     6  22   3  p  3/2      -1.634672     6    18    core     -

          V      7  23   1  s  1/2    -392.048985     2     2    core     -
          V      7  23   2  s  1/2     -42.987928     2     4    core     -
          V      7  23   2  p  1/2     -36.114310
          V      7  23   2  p  3/2     -35.593882     6    10    core     -
          V      7  23   3  s  1/2      -3.930122     2    12    core     -
          V      7  23   3  p  1/2      -2.074416
          V      7  23   3  p  3/2      -2.013016     6    18    core     -

          Cr     8  24   1  s  1/2    -430.268331     2     2    core     -
          Cr     8  24   2  s  1/2     -48.076181     2     4    core     -
          Cr     8  24   2  p  1/2     -40.769335
          Cr     8  24   2  p  3/2     -40.135365     6    10    core     -
          Cr     8  24   3  s  1/2      -4.482445     2    12    core     -
          Cr     8  24   3  p  1/2      -2.452525
          Cr     8  24   3  p  3/2      -2.375722     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.35241488      -345272.470    -0.997
   1   1s1/2  1/2  -1   2    -109.35236708       345272.544     0.997
                                                      0.074    -0.000

   1   2s1/2 -1/2  -1  12      -6.70244171       -23340.382    -1.000
   1   2s1/2  1/2  -1   3      -6.70238470        23340.372     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.91482166        -3545.024    -1.000
   1   2p3/2 -1/2  -2   4      -3.91479878        -1183.777    -0.331
   1   2p1/2 -1/2   1   5      -3.94711263        -6005.112     0.331
   1   2p3/2  1/2  -2   3      -3.91477594         1179.587     0.335
   1   2p1/2  1/2   1   3      -3.94713546         6009.294    -0.335
   1   2p3/2  3/2  -2   3      -3.91475313         3545.032     1.000
                                                      0.000     0.000

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


          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    -355.62375772     -1761370.641    -0.992
   2   1s1/2  1/2  -1   2    -355.62374791      1761370.631     0.992
                                                     -0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.12103731      -154148.040    -0.999
   2   2s1/2  1/2  -1   3     -38.12088517       154148.820     0.999
                                                      0.779    -0.000

   2   2p3/2 -3/2  -2  10     -31.25534444       -25851.442    -0.998
   2   2p3/2 -1/2  -2   3     -31.25530356        -8619.263    -0.333
   2   2p1/2 -1/2   1   5     -31.67835844       -45074.883     0.332
   2   2p3/2  1/2  -2   3     -31.25526270         8615.078     0.333
   2   2p1/2  1/2   1   3     -31.67839857        45078.932    -0.332
   2   2p3/2  3/2  -2   2     -31.25522183        25851.576     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.35951421       -21197.160    -1.000
   2   3s1/2  1/2  -1   3      -3.35906985        21197.084     1.000
                                                     -0.076     0.000

   2   3p3/2 -3/2  -2  14      -1.62861941        -2960.434    -1.000
   2   3p3/2 -1/2  -2   4      -1.62847139         -994.550    -0.325
   2   3p1/2 -1/2   1   5      -1.67633480        -5169.278     0.325
   2   3p3/2  1/2  -2   3      -1.62832428          979.270     0.341
   2   3p1/2  1/2   1   3      -1.67648206         5184.575    -0.341
   2   3p3/2  3/2  -2   3      -1.62817807         2960.414     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.688
                                      (S)             0.694
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000343

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04036691     -2023752.961    -0.991
   3   1s1/2  1/2  -1   2    -392.04034965      2023753.017     0.991
                                                      0.056    -0.000

   3   2s1/2 -1/2  -1   7     -42.97918206      -180183.529    -0.998
   3   2s1/2  1/2  -1   3     -42.97880429       180185.521     0.998
                                                      1.992    -0.000

   3   2p3/2 -3/2  -2   9     -35.58511364       -30282.849    -0.998
   3   2p3/2 -1/2  -2   3     -35.58501285       -10099.258    -0.332
   3   2p1/2 -1/2   1   5     -36.10534086       -53020.844     0.331
   3   2p3/2  1/2  -2   3     -35.58491209        10089.429     0.333
   3   2p1/2  1/2   1   3     -36.10543966        53030.331    -0.332
   3   2p3/2  3/2  -2   3     -35.58481137        30283.186     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92431512       -25365.951    -1.000
   3   3s1/2  1/2  -1   3      -3.92332041        25365.441     1.000
                                                     -0.511     0.000

   3   3p3/2 -3/2  -2  14      -2.00773059        -3593.666    -1.000
   3   3p3/2 -1/2  -2   4      -2.00740055        -1214.373    -0.319
   3   3p1/2 -1/2   1   5      -2.06842154        -6296.053     0.319
   3   3p3/2  1/2  -2   3      -2.00707405         1182.116     0.347
   3   3p1/2  1/2   1   3      -2.06874880         6328.421    -0.347
   3   3p3/2  3/2  -2   3      -2.00675098         3593.550     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.529
                                      (S)             1.538
  *********************************************************


          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    -430.26337542     -2312212.296    -0.990
   4   1s1/2  1/2  -1   2    -430.26350481      2312209.863     0.990
                                                     -2.433     0.000

   4   2s1/2 -1/2  -1   7     -48.06461881      -209229.455    -0.998
   4   2s1/2  1/2  -1   3     -48.07779843       209156.747     0.998
                                                    -72.708     0.000

   4   2p3/2 -3/2  -2   9     -40.12521799       -35211.472    -0.998
   4   2p3/2 -1/2  -2   4     -40.12863287       -11578.257    -0.347
   4   2p1/2 -1/2   1   5     -40.76608982       -62066.499     0.346
   4   2p3/2  1/2  -2   3     -40.13208387        11899.678     0.318
   4   2p1/2  1/2   1   3     -40.76271423        61757.547    -0.317
   4   2p3/2  3/2  -2   3     -40.13557216        35199.188     0.998
                                                      0.186     0.000

   4   3s1/2 -1/2  -1  11      -4.46321567       -29947.544    -1.000
   4   3s1/2  1/2  -1   3      -4.49452461        29976.404     1.000
                                                     28.861    -0.000

   4   3p3/2 -3/2  -2  13      -2.35721178        -4283.464    -1.000
   4   3p3/2 -1/2  -2   4      -2.36505760        -1182.216    -0.613
   4   3p1/2 -1/2   1   5      -2.45666503        -7816.999     0.613
   4   3p3/2  1/2  -2   4      -2.37456995         2187.718    -0.069
   4   3p1/2  1/2   1   4      -2.44711061         6804.971     0.069
   4   3p3/2  3/2  -2   3      -2.38772813         4290.019     1.000
                                                      0.029    -0.000

  ---------------------------------------------------------
                                                    -46.066
                                      (S)           -46.280
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003373

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.35923075      -345273.691    -0.997
   5   1s1/2  1/2  -1   2    -109.35918365       345273.760     0.997
                                                      0.069    -0.000

   5   2s1/2 -1/2  -1  12      -6.70701201       -23344.908    -1.000
   5   2s1/2  1/2  -1   3      -6.70695626        23344.896     1.000
                                                     -0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.91947539        -3546.097    -1.000
   5   2p3/2 -1/2  -2   4      -3.91945306        -1184.084    -0.331
   5   2p1/2 -1/2   1   5      -3.95177799        -6006.963     0.331
   5   2p3/2  1/2  -2   3      -3.91943077         1179.995     0.335
   5   2p1/2  1/2   1   3      -3.95180027         6011.044    -0.335
   5   2p3/2  3/2  -2   3      -3.91940851         3546.104     1.000
                                                      0.000     0.000

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


          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    -355.63380330     -1761369.950    -0.992
   6   1s1/2  1/2  -1   2    -355.63379300      1761369.949     0.992
                                                     -0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.13147614      -154148.920    -0.999
   6   2s1/2  1/2  -1   3     -38.13129886       154149.834     0.999
                                                      0.914    -0.000

   6   2p3/2 -3/2  -2  10     -31.26576645       -25851.496    -0.998
   6   2p3/2 -1/2  -2   3     -31.26571883        -8619.629    -0.332
   6   2p1/2 -1/2   1   5     -31.68876769       -45074.645     0.332
   6   2p3/2  1/2  -2   3     -31.26567123         8614.755     0.333
   6   2p1/2  1/2   1   3     -31.68881443        45079.361    -0.332
   6   2p3/2  3/2  -2   3     -31.26562363        25851.652     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.36652331       -21212.501    -1.000
   6   3s1/2  1/2  -1   3      -3.36600219        21212.422     1.000
                                                     -0.079     0.000

   6   3p3/2 -3/2  -2  14      -1.63493053        -2963.893    -1.000
   6   3p3/2 -1/2  -2   4      -1.63475665         -997.065    -0.324
   6   3p1/2 -1/2   1   5      -1.68266142        -5173.828     0.323
   6   3p3/2  1/2  -2   3      -1.63458402          979.137     0.343
   6   3p1/2  1/2   1   3      -1.68283422         5191.773    -0.343
   6   3p3/2  3/2  -2   3      -1.63441262         2963.871     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.829
                                      (S)             0.835
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000389

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04899324     -2023752.422    -0.991
   7   1s1/2  1/2  -1   2    -392.04897585      2023752.487     0.991
                                                      0.064    -0.000

   7   2s1/2 -1/2  -1   7     -42.98813639      -180184.067    -0.998
   7   2s1/2  1/2  -1   3     -42.98771865       180186.279     0.998
                                                      2.212    -0.000

   7   2p3/2 -3/2  -2   9     -35.59404922       -30282.860    -0.998
   7   2p3/2 -1/2  -2   3     -35.59393791       -10099.781    -0.332
   7   2p1/2 -1/2   1   5     -36.11425568       -53020.387     0.331
   7   2p3/2  1/2  -2   3     -35.59382664        10088.927     0.333
   7   2p1/2  1/2   1   3     -36.11436477        53030.861    -0.332
   7   2p3/2  3/2  -2   3     -35.59371541        30283.234     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.93067207       -25379.172    -1.000
   7   3s1/2  1/2  -1   3      -3.92957215        25378.603     1.000
                                                     -0.569     0.000

   7   3p3/2 -3/2  -2  14      -2.01355780        -3596.734    -1.000
   7   3p3/2 -1/2  -2   4      -2.01319257        -1217.174    -0.317
   7   3p1/2 -1/2   1   5      -2.07423951        -6299.495     0.317
   7   3p3/2  1/2  -2   3      -2.01283167         1181.521     0.349
   7   3p1/2  1/2   1   3      -2.07460126         6335.274    -0.349
   7   3p3/2  3/2  -2   3      -2.01247494         3596.603     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.698
                                      (S)             1.707
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000330

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26826500     -2312212.252    -0.990
   8   1s1/2  1/2  -1   2    -430.26839747      2312209.770     0.990
                                                     -2.482     0.000

   8   2s1/2 -1/2  -1   7     -48.06945869      -209230.543    -0.998
   8   2s1/2  1/2  -1   3     -48.08290449       209156.375     0.998
                                                    -74.168     0.000

   8   2p3/2 -3/2  -2   9     -40.13008348       -35211.624    -0.998
   8   2p3/2 -1/2  -2   4     -40.13356663       -11575.176    -0.347
   8   2p1/2 -1/2   1   5     -40.77109593       -62069.509     0.346
   8   2p3/2  1/2  -2   3     -40.13708735        11903.094     0.318
   8   2p1/2  1/2   1   3     -40.76765213        61754.310    -0.317
   8   2p3/2  3/2  -2   3     -40.14064690        35199.094     0.998
                                                      0.189     0.000

   8   3s1/2 -1/2  -1  11      -4.46647819       -29955.655    -1.000
   8   3s1/2  1/2  -1   3      -4.49841308        29985.075     1.000
                                                     29.420    -0.000

   8   3p3/2 -3/2  -2  13      -2.36015849        -4285.423    -1.000
   8   3p3/2 -1/2  -2   4      -2.36812316        -1181.526    -0.617
   8   3p1/2 -1/2   1   5      -2.46014646        -7821.870     0.617
   8   3p3/2  1/2  -2   4      -2.37780224         2208.411    -0.077
   8   3p1/2  1/2   1   4      -2.45042454         6788.334     0.077
   8   3p3/2  3/2  -2   3      -2.39128763         4292.101     1.000
                                                      0.026    -0.000

  ---------------------------------------------------------
                                                    -47.014
                                      (S)           -47.229
  *********************************************************


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


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0320621778
                  INT       -0.0320621778     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005077069
                  INT       -0.0005077069     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000045766
                  INT        0.0000045766     RAT   1.0000000000
 IT   2  charge   DNS       -0.0361137897
                  INT       -0.0361137897     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011512040
                  INT       -0.0011512040     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002284930
                  INT       -0.0002284930     RAT   1.0000000000
 IT   3  charge   DNS       -0.0161431412
                  INT       -0.0161431412     RAT   1.0000000000
 IT   3  spin     DNS       -0.0032832507
                  INT       -0.0032832507     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001161351
                  INT       -0.0001161351     RAT   1.0000000000
 IT   4  charge   DNS        0.0022377512
                  INT        0.0022377512     RAT   1.0000000000
 IT   4  spin     DNS        0.0012111632
                  INT        0.0012111632     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000179215
                  INT       -0.0000179215     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323075458
                  INT       -0.0323075458     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004121403
                  INT       -0.0004121403     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000034108
                  INT       -0.0000034108     RAT   1.0000000000
 IT   6  charge   DNS       -0.0421699983
                  INT       -0.0421699983     RAT   1.0000000000
 IT   6  spin     DNS       -0.0019017364
                  INT       -0.0019017364     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001702715
                  INT       -0.0001702715     RAT   1.0000000000
 IT   7  charge   DNS       -0.0275509038
                  INT       -0.0275509038     RAT   1.0000000000
 IT   7  spin     DNS       -0.0040769573
                  INT       -0.0040769573     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000930911
                  INT       -0.0000930911     RAT   1.0000000000
 IT   8  charge   DNS       -0.0086761648
                  INT       -0.0086761648     RAT   1.0000000000
 IT   8  spin     DNS        0.0028662642
                  INT        0.0028662642     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001996879
                  INT       -0.0001996879     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0671338772
 <SCF>:     TOTDOSEF    32.0692322543  TOTDOSEFX   32.0692322543

 <CHRDNS>:  TOTNOS       9.0671338772  DQ           0.0671338772
 <CHRDNS>:  TOTDOS      32.0692322543  TOTDOSX     32.0692322543


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.06713388 els.
 E_F CORRECTION     -0.00209340
 NEW FERMI ENERGY    0.70755703


  33 E= 0.7076 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1776   1.0339    0.0017  -0.0020  -0.00000  0.00000    -5.50 s      0.06
  p    1.6135   1.5180   -0.0591  -0.0071   0.00145  0.00000     0.03 ns     0.00
  d    1.7453   0.3372   -0.0226   0.0025  -0.00645 -0.00009    -0.03 cor    0.06
  f    0.3769   0.0608   -0.0125   0.0008  -0.00145  0.00002   -0.01
 sum   3.9134   2.9498   -0.0926  -0.0058  -0.00645 -0.00006    -5.50 v+c   -5.44
 E_band         1.30178540 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7076 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2039   0.5660   -0.0035  -0.0019   0.00000  0.00000    -9.41 s      0.69
  p    2.5980   0.7005   -0.1895   0.0004   0.00204 -0.00006    -0.07 ns    -0.01
  d   15.0074   2.5760   -0.4862  -0.0184   0.02586 -0.00118    -0.19 cor    0.69
  f    0.4040   0.0683   -0.0135   0.0008  -0.00142  0.00002   -0.01
 sum  18.2133   3.9107   -0.6926  -0.0191   0.02648 -0.00122    -9.69 v+c   -9.00
 E_band         2.22588127 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7076 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6102   -0.0028  -0.0021   0.00000  0.00000   -10.34 s      1.54
  p    2.4173   0.7694   -0.1713  -0.0010   0.00211 -0.00004    -0.04 ns    -0.01
  d   17.8176   3.5722   -0.3753  -0.0400   0.04097 -0.00047    -0.00 cor    1.53
  f    0.3892   0.0651   -0.0130   0.0008  -0.00139  0.00002   -0.01
 sum  20.8238   5.0170   -0.5624  -0.0424   0.04169 -0.00049   -10.39 v+c   -8.86
 E_band         2.88872481 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7076 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.6438   -0.0037   0.0029   0.00000 -0.00000    19.09 s    -46.28
  p    2.3540   0.8127   -0.1805   0.0067   0.00241 -0.00010    -0.18 ns     0.21
  d   18.7142   4.5861   -1.2869   0.3215   0.16766 -0.00380    -2.75 cor  -46.07
  f    0.3750   0.0623   -0.0113   0.0010  -0.00131  0.00002   -0.01
 sum  21.6436   6.1050   -1.4823   0.3321   0.16876 -0.00387    16.15 v+c  -29.92
 E_band         3.53982602 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7076 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   1.0298    0.0028  -0.0021  -0.00000  0.00000    -5.72 s      0.06
  p    1.5954   1.5176   -0.0550  -0.0070   0.00128  0.00000     0.03 ns     0.00
  d    1.8863   0.3496   -0.0429   0.0029  -0.00738 -0.00012    -0.03 cor    0.06
  f    0.3703   0.0616   -0.0155   0.0009  -0.00157  0.00001   -0.01
 sum   4.0627   2.9586   -0.1105  -0.0053  -0.00766 -0.00011    -5.73 v+c   -5.67
 E_band         1.29522586 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7076 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2203   0.5624   -0.0031  -0.0018   0.00000  0.00000    -8.98 s      0.84
  p    2.4229   0.7179   -0.1706   0.0000   0.00184 -0.00005    -0.05 ns    -0.01
  d   13.6464   2.5814   -0.4620  -0.0221   0.02271 -0.00100    -0.15 cor    0.83
  f    0.4039   0.0689   -0.0167   0.0009  -0.00162  0.00001   -0.01
 sum  16.6935   3.9305   -0.6524  -0.0229   0.02293 -0.00103    -9.19 v+c   -8.36
 E_band         2.21632534 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7076 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2185   0.6056   -0.0024  -0.0020   0.00000  0.00000   -10.02 s      1.71
  p    2.2728   0.7837   -0.1541  -0.0012   0.00184 -0.00003    -0.02 ns    -0.01
  d   17.5457   3.5704   -0.3185  -0.0446   0.03041 -0.00038     0.03 cor    1.70
  f    0.3883   0.0658   -0.0161   0.0009  -0.00157  0.00001   -0.01
 sum  20.4252   5.0256   -0.4911  -0.0469   0.03068 -0.00040   -10.02 v+c   -8.32
 E_band         2.87104238 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7076 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2213   0.6378   -0.0031   0.0031   0.00000 -0.00000    19.70 s    -47.23
  p    2.2276   0.8238   -0.1629   0.0067   0.00211 -0.00009    -0.17 ns     0.22
  d   20.0227   4.5760   -0.6993   0.3480   0.17097 -0.00465    -3.20 cor  -47.01
  f    0.3736   0.0629   -0.0144   0.0011  -0.00149  0.00002   -0.01
 sum  22.8451   6.1006   -0.8797   0.3588   0.17159 -0.00472    16.32 v+c  -30.70
 E_band         3.51922893 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.0692   9.0000             0.1367           -0.00296
 E_band         4.96433226 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.949830751270149     
 <SCF>:   QEL    21.910707641184199     
 <SCF>:   QEL    23.016996478183174     
 <SCF>:   QEL    24.104979229049540     
 <SCF>:   QEL    12.958624288671315     
 <SCF>:   QEL    21.930497545304007     
 <SCF>:   QEL    23.025571799593457     
 <SCF>:   QEL    24.100557592552800     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94983  -0.05017   0.00000    1  -0.00252   0.00176
       2   721  22  21.91071  -0.08929   0.00000    1  -0.00252   0.00176
       3   721  23  23.01700   0.01700   0.00000    1  -0.00252   0.00176
       4   721  24  24.10498   0.10498  -0.00000    1  -0.00252   0.00176
       5   721  13  12.95862  -0.04138  -0.00000    2   0.00252  -0.00176
       6   721  22  21.93050  -0.06950  -0.00000    2   0.00252  -0.00176
       7   721  23  23.02557   0.02557   0.00000    2   0.00252  -0.00176
       8   721  24  24.10056   0.10056   0.00000    2   0.00252  -0.00176

     total energy       -3090.29624474

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.753724
 *******************************************************************************

     rms-error for type  1:  V =  5.8993D-01     B =  1.6850D-03
     rms-error for type  2:  V =  6.9384D-02     B =  2.6679D-03
     rms-error for type  3:  V =  2.1518D-01     B =  5.1211D-03
     rms-error for type  4:  V =  3.5005D-01     B =  2.8158D-02
     rms-error for type  5:  V =  6.6069D-01     B =  1.5770D-03
     rms-error for type  6:  V =  1.1050D-01     B =  3.3247D-03
     rms-error for type  7:  V =  1.6478D-01     B =  5.7031D-03
     rms-error for type  8:  V =  1.5912D-01     B =  2.5680D-02
     iter.   9     average:  V =  6.6069D-01     B =  2.8158D-02

     execution time for last iteration        11.184 sec


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


 *******************************************************************************
   9 ERR 0.661E+00 0.282E-01 EF  0.70756 -0.00209 D  32.069 M   0.1367  -0.0030
     ETOT      -3090.29624474    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.386812     2     2    core     -
          Al     1  13   2  s  1/2      -6.737207     2     4    core     -
          Al     1  13   2  p  1/2      -3.981604
          Al     1  13   2  p  3/2      -3.949255     6    10    core     -

          Ti     2  22   1  s  1/2    -355.646688     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147087     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704248
          Ti     2  22   2  p  3/2     -31.281163     6    10    core     -
          Ti     2  22   3  s  1/2      -3.375461     2    12    core     -
          Ti     2  22   3  p  1/2      -1.691226
          Ti     2  22   3  p  3/2      -1.643069     6    18    core     -

          V      3  23   1  s  1/2    -392.061034     2     2    core     -
          V      3  23   2  s  1/2     -43.004028     2     4    core     -
          V      3  23   2  p  1/2     -36.130043
          V      3  23   2  p  3/2     -35.609634     6    10    core     -
          V      3  23   3  s  1/2      -3.938488     2    12    core     -
          V      3  23   3  p  1/2      -2.081960
          V      3  23   3  p  3/2      -2.020446     6    18    core     -

          Cr     4  24   1  s  1/2    -430.258173     2     2    core     -
          Cr     4  24   2  s  1/2     -48.080999     2     4    core     -
          Cr     4  24   2  p  1/2     -40.772327
          Cr     4  24   2  p  3/2     -40.138493     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491698     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461027
          Cr     4  24   3  p  3/2      -2.384147     6    18    core     -

          Al     5  13   1  s  1/2    -109.396686     2     2    core     -
          Al     5  13   2  s  1/2      -6.744932     2     4    core     -
          Al     5  13   2  p  1/2      -3.989414
          Al     5  13   2  p  3/2      -3.957054     6    10    core     -

          Ti     6  22   1  s  1/2    -355.653726     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154909     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711990
          Ti     6  22   2  p  3/2     -31.288909     6    10    core     -
          Ti     6  22   3  s  1/2      -3.381299     2    12    core     -
          Ti     6  22   3  p  1/2      -1.696565
          Ti     6  22   3  p  3/2      -1.648357     6    18    core     -

          V      7  23   1  s  1/2    -392.067772     2     2    core     -
          V      7  23   2  s  1/2     -43.011361     2     4    core     -
          V      7  23   2  p  1/2     -36.137306
          V      7  23   2  p  3/2     -35.616903     6    10    core     -
          V      7  23   3  s  1/2      -3.944647     2    12    core     -
          V      7  23   3  p  1/2      -2.087762
          V      7  23   3  p  3/2      -2.026206     6    18    core     -

          Cr     8  24   1  s  1/2    -430.261238     2     2    core     -
          Cr     8  24   2  s  1/2     -48.084332     2     4    core     -
          Cr     8  24   2  p  1/2     -40.775613
          Cr     8  24   2  p  3/2     -40.141782     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495038     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464188
          Cr     8  24   3  p  3/2      -2.387286     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38684401      -345274.190    -0.997
   1   1s1/2  1/2  -1   2    -109.38677901       345274.293     0.997
                                                      0.102    -0.000

   1   2s1/2 -1/2  -1  12      -6.73724547       -23347.170    -1.000
   1   2s1/2  1/2  -1   3      -6.73716806        23347.156     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.94930114        -3546.474    -1.000
   1   2p3/2 -1/2  -2   4      -3.94927003        -1185.020    -0.331
   1   2p1/2 -1/2   1   5      -3.98158893        -6006.765     0.330
   1   2p3/2  1/2  -2   3      -3.94923897         1179.323     0.336
   1   2p1/2  1/2   1   3      -3.98161998         6012.452    -0.336
   1   2p3/2  3/2  -2   3      -3.94920796         3546.485     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.64669354     -1761365.957    -0.992
   2   1s1/2  1/2  -1   2    -355.64668207      1761365.938     0.992
                                                     -0.019     0.000

   2   2s1/2 -1/2  -1   8     -38.14719809      -154149.044    -0.999
   2   2s1/2  1/2  -1   3     -38.14697579       154150.197     0.999
                                                      1.153    -0.000

   2   2p3/2 -3/2  -2  10     -31.28125202       -25850.989    -0.998
   2   2p3/2 -1/2  -2   3     -31.28119263        -8620.071    -0.332
   2   2p1/2 -1/2   1   5     -31.70421919       -45073.169     0.332
   2   2p3/2  1/2  -2   3     -31.28113326         8613.992     0.333
   2   2p1/2  1/2   1   3     -31.70427747        45079.048    -0.332
   2   2p3/2  3/2  -2   3     -31.28107390        25851.187     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37578578       -21236.589    -1.000
   2   3s1/2  1/2  -1   3      -3.37513580        21236.481     1.000
                                                     -0.108     0.000

   2   3p3/2 -3/2  -2  14      -1.64339148        -2969.306    -1.000
   2   3p3/2 -1/2  -2   4      -1.64317443        -1001.152    -0.321
   2   3p1/2 -1/2   1   5      -1.69112070        -5180.811     0.321
   2   3p3/2  1/2  -2   3      -1.64295932          978.810     0.345
   2   3p1/2  1/2   1   3      -1.69133603         5203.178    -0.345
   2   3p3/2  3/2  -2   3      -1.64274611         2969.276     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.018
                                      (S)             1.026
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000485

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06104502     -2023746.340    -0.991
   3   1s1/2  1/2  -1   2    -392.06102298      2023746.417     0.991
                                                      0.076    -0.000

   3   2s1/2 -1/2  -1   7     -43.00430982      -180182.848    -0.998
   3   2s1/2  1/2  -1   3     -43.00374538       180185.843     0.998
                                                      2.994    -0.000

   3   2p3/2 -3/2  -2   9     -35.60985961       -30281.889    -0.998
   3   2p3/2 -1/2  -2   3     -35.60970943       -10101.378    -0.332
   3   2p1/2 -1/2   1   5     -36.12996901       -53016.909     0.331
   3   2p3/2  1/2  -2   3     -35.60955932        10086.736     0.333
   3   2p1/2  1/2   1   3     -36.13011616        53031.037    -0.333
   3   2p3/2  3/2  -2   3     -35.60940930        30282.396     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93922866       -25410.826    -1.000
   3   3s1/2  1/2  -1   3      -3.93774792        25410.039     1.000
                                                     -0.787     0.000

   3   3p3/2 -3/2  -2  14      -2.02117426        -3603.692    -1.000
   3   3p3/2 -1/2  -2   4      -2.02068079        -1226.021    -0.312
   3   3p1/2 -1/2   1   5      -2.08172452        -6304.857     0.312
   3   3p3/2  1/2  -2   3      -2.02019519         1178.037     0.354
   3   3p1/2  1/2   1   3      -2.08221128         6353.015    -0.354
   3   3p3/2  3/2  -2   3      -2.01971710         3603.512     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.271
                                      (S)             2.284
  *********************************************************


          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    -430.25812910     -2312189.737    -0.990
   4   1s1/2  1/2  -1   2    -430.25821613      2312187.590     0.990
                                                     -2.147     0.000

   4   2s1/2 -1/2  -1   7     -48.07494444      -209199.089    -0.998
   4   2s1/2  1/2  -1   3     -48.08705441       209131.973     0.998
                                                    -67.116     0.000

   4   2p3/2 -3/2  -2   9     -40.13374331       -35204.305    -0.998
   4   2p3/2 -1/2  -2   4     -40.13687946       -11588.667    -0.346
   4   2p1/2 -1/2   1   5     -40.77390681       -62042.603     0.345
   4   2p3/2  1/2  -2   3     -40.14004605        11883.589     0.319
   4   2p1/2  1/2   1   3     -40.77080984        61759.188    -0.318
   4   2p3/2  3/2  -2   3     -40.14324401        35192.969     0.998
                                                      0.171     0.000

   4   3s1/2 -1/2  -1  11      -4.47734791       -29974.950    -1.000
   4   3s1/2  1/2  -1   3      -4.50604781        30002.267     1.000
                                                     27.317    -0.000

   4   3p3/2 -3/2  -2  14      -2.37017065        -4290.337    -1.000
   4   3p3/2 -1/2  -2   4      -2.37751232        -1190.687    -0.595
   4   3p1/2 -1/2   1   5      -2.46768320        -7821.868     0.594
   4   3p3/2  1/2  -2   4      -2.38631774         2106.668    -0.033
   4   3p1/2  1/2   1   4      -2.45883817         6899.721     0.033
   4   3p3/2  3/2  -2   3      -2.39812459         4296.523     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -41.754
                                      (S)           -41.946
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003013

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39671775      -345275.380    -0.997
   5   1s1/2  1/2  -1   2    -109.39665344       345275.476     0.997
                                                      0.096    -0.000

   5   2s1/2 -1/2  -1  12      -6.74497048       -23351.606    -1.000
   5   2s1/2  1/2  -1   3      -6.74489449        23351.591     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.95709924        -3547.529    -1.000
   5   2p3/2 -1/2  -2   4      -3.95706875        -1185.313    -0.331
   5   2p1/2 -1/2   1   5      -3.98939862        -6008.593     0.330
   5   2p3/2  1/2  -2   3      -3.95703832         1179.732     0.336
   5   2p1/2  1/2   1   3      -3.98942904         6014.165    -0.335
   5   2p3/2  3/2  -2   3      -3.95700794         3547.539     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.081
                                      (S)             0.080
  *********************************************************


          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    -355.65373220     -1761365.015    -0.992
   6   1s1/2  1/2  -1   2    -355.65371975      1761365.010     0.992
                                                     -0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15503922      -154148.434    -0.999
   6   2s1/2  1/2  -1   3     -38.15477869       154149.791     0.999
                                                      1.356    -0.000

   6   2p3/2 -3/2  -2  10     -31.28901347       -25850.759    -0.998
   6   2p3/2 -1/2  -2   3     -31.28894380        -8620.526    -0.332
   6   2p1/2 -1/2   1   5     -31.71195598       -45072.281     0.331
   6   2p3/2  1/2  -2   3     -31.28887415         8613.396     0.333
   6   2p1/2  1/2   1   3     -31.71202434        45079.177    -0.332
   6   2p3/2  3/2  -2   3     -31.28880452        25850.991     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38168174       -21247.600    -1.000
   6   3s1/2  1/2  -1   3      -3.38091717        21247.478     1.000
                                                     -0.121     0.000

   6   3p3/2 -3/2  -2  15      -1.64873687        -2971.827    -1.000
   6   3p3/2 -1/2  -2   4      -1.64848107        -1004.046    -0.319
   6   3p1/2 -1/2   1   5      -1.69644109        -5183.051     0.319
   6   3p3/2  1/2  -2   3      -1.64822798          977.762     0.347
   6   3p1/2  1/2   1   3      -1.69669445         5209.364    -0.347
   6   3p3/2  3/2  -2   3      -1.64797750         2971.792     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.221
                                      (S)             1.230
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000552

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06778350     -2023745.691    -0.991
   7   1s1/2  1/2  -1   2    -392.06776099      2023745.781     0.991
                                                      0.090    -0.000

   7   2s1/2 -1/2  -1   7     -43.01167469      -180181.973    -0.998
   7   2s1/2  1/2  -1   3     -43.01104815       180185.306     0.998
                                                      3.333    -0.000

   7   2p3/2 -3/2  -2   9     -35.61715236       -30281.647    -0.998
   7   2p3/2 -1/2  -2   3     -35.61698579       -10102.107    -0.332
   7   2p1/2 -1/2   1   5     -36.13722495       -53015.762     0.331
   7   2p3/2  1/2  -2   3     -35.61681932        10085.869     0.334
   7   2p1/2  1/2   1   3     -36.13738813        53031.427    -0.333
   7   2p3/2  3/2  -2   3     -35.61665296        30282.212     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.94546814       -25419.473    -1.000
   7   3s1/2  1/2  -1   3      -3.94382593        25418.587     1.000
                                                     -0.886     0.000

   7   3p3/2 -3/2  -2  14      -2.02701342        -3605.786    -1.000
   7   3p3/2 -1/2  -2   4      -2.02646544        -1229.508    -0.310
   7   3p1/2 -1/2   1   5      -2.08750163        -6305.593     0.309
   7   3p3/2  1/2  -2   4      -2.02592714         1176.316     0.356
   7   3p1/2  1/2   1   4      -2.08804124         6358.982    -0.356
   7   3p3/2  3/2  -2   3      -2.02539803         3605.582     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.524
                                      (S)             2.537
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000473

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26119256     -2312189.735    -0.990
   8   1s1/2  1/2  -1   2    -430.26128421      2312187.512     0.990
                                                     -2.223     0.000

   8   2s1/2 -1/2  -1   7     -48.07806667      -209199.373    -0.998
   8   2s1/2  1/2  -1   3     -48.09059886       209129.940     0.998
                                                    -69.433     0.000

   8   2p3/2 -3/2  -2   9     -40.13686665       -35204.324    -0.998
   8   2p3/2 -1/2  -2   4     -40.14011123       -11583.687    -0.346
   8   2p1/2 -1/2   1   5     -40.77724889       -62047.017     0.345
   8   2p3/2  1/2  -2   3     -40.14338841        11888.913     0.319
   8   2p1/2  1/2   1   3     -40.77404374        61753.697    -0.318
   8   2p3/2  3/2  -2   3     -40.14669920        35192.596     0.998
                                                      0.177     0.000

   8   3s1/2 -1/2  -1  11      -4.48019439       -29978.031    -1.000
   8   3s1/2  1/2  -1   3      -4.50988185        30006.275     1.000
                                                     28.244    -0.000

   8   3p3/2 -3/2  -2  14      -2.37282761        -4291.216    -1.000
   8   3p3/2 -1/2  -2   4      -2.38036320        -1188.299    -0.601
   8   3p1/2 -1/2   1   5      -2.47113240        -7826.339     0.601
   8   3p3/2  1/2  -2   4      -2.38943814         2137.755    -0.046
   8   3p1/2  1/2   1   4      -2.46201653         6870.508     0.046
   8   3p3/2  3/2  -2   3      -2.40174553         4297.609     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -43.216
                                      (S)           -43.412
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002947


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0326804682
                  INT       -0.0326804682     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004777125
                  INT       -0.0004777125     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000015005
                  INT       -0.0000015005     RAT   1.0000000000
 IT   2  charge   DNS       -0.0338289921
                  INT       -0.0338289921     RAT   1.0000000000
 IT   2  spin     DNS       -0.0016061875
                  INT       -0.0016061875     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001888530
                  INT       -0.0001888530     RAT   1.0000000000
 IT   3  charge   DNS       -0.0156724036
                  INT       -0.0156724036     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035350307
                  INT       -0.0035350307     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000599478
                  INT       -0.0000599478     RAT   1.0000000000
 IT   4  charge   DNS        0.0008994587
                  INT        0.0008994587     RAT   1.0000000000
 IT   4  spin     DNS        0.0001623018
                  INT        0.0001623018     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000705263
                  INT        0.0000705263     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327849436
                  INT       -0.0327849436     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003998481
                  INT       -0.0003998481     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000114069
                  INT       -0.0000114069     RAT   1.0000000000
 IT   6  charge   DNS       -0.0417018807
                  INT       -0.0417018807     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022225297
                  INT       -0.0022225297     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001436522
                  INT       -0.0001436522     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277509061
                  INT       -0.0277509061     RAT   1.0000000000
 IT   7  spin     DNS       -0.0041717742
                  INT       -0.0041717742     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000595819
                  INT       -0.0000595819     RAT   1.0000000000
 IT   8  charge   DNS       -0.0096917039
                  INT       -0.0096917039     RAT   1.0000000000
 IT   8  spin     DNS        0.0022814916
                  INT        0.0022814916     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001240553
                  INT       -0.0001240553     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2309563110
 <SCF>:     TOTDOSEF    31.3017442548  TOTDOSEFX   31.3017442548

 <CHRDNS>:  TOTNOS       9.2309563110  DQ           0.2309563110
 <CHRDNS>:  TOTDOS      31.3017442548  TOTDOSX     31.3017442548


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.23095631 els.
 E_F CORRECTION     -0.00737838
 NEW FERMI ENERGY    0.70017864


  33 E= 0.7002 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1762   1.0459    0.0024  -0.0018  -0.00000  0.00000    -5.03 s      0.09
  p    1.5207   1.5362   -0.0430  -0.0067   0.00128  0.00001     0.03 ns     0.00
  d    1.7653   0.3377   -0.0170   0.0022  -0.00662 -0.00009    -0.02 cor    0.09
  f    0.3706   0.0604   -0.0098   0.0007  -0.00155  0.00002   -0.01
 sum   3.8328   2.9802   -0.0675  -0.0056  -0.00689 -0.00006    -5.03 v+c   -4.94
 E_band         1.28835970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1995   0.5620   -0.0025  -0.0018   0.00000  0.00000    -8.75 s      1.03
  p    2.4170   0.6870   -0.1620   0.0003   0.00221 -0.00006    -0.07 ns    -0.01
  d   14.7357   2.5941   -0.4488  -0.0194   0.03718 -0.00112    -0.18 cor    1.02
  f    0.3929   0.0672   -0.0105   0.0007  -0.00152  0.00002   -0.01
 sum  17.7450   3.9104   -0.6238  -0.0202   0.03786 -0.00116    -9.01 v+c   -8.00
 E_band         2.20335060 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1969   0.6038   -0.0019  -0.0020   0.00000  0.00000    -9.90 s      2.28
  p    2.2658   0.7506   -0.1453  -0.0010   0.00218 -0.00004    -0.04 ns    -0.01
  d   17.2759   3.5808   -0.2811  -0.0434   0.04482 -0.00034     0.04 cor    2.27
  f    0.3777   0.0640   -0.0102   0.0007  -0.00149  0.00002   -0.01
 sum  20.1162   4.9991   -0.4384  -0.0457   0.04551 -0.00036    -9.90 v+c   -7.63
 E_band         2.85222617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6356   -0.0026   0.0026   0.00000 -0.00000    16.93 s    -41.95
  p    2.2190   0.7897   -0.1525   0.0060   0.00242 -0.00010    -0.17 ns     0.19
  d   18.1838   4.5938   -1.0184   0.3002   0.15932 -0.00354    -2.58 cor  -41.75
  f    0.3634   0.0611   -0.0088   0.0009  -0.00141  0.00002   -0.01
 sum  20.9648   6.0802   -1.1824   0.3096   0.16033 -0.00361    14.17 v+c  -27.58
 E_band         3.49588149 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   1.0446    0.0038  -0.0019  -0.00000  0.00000    -5.20 s      0.08
  p    1.5039   1.5424   -0.0397  -0.0065   0.00115  0.00001     0.03 ns     0.00
  d    1.8924   0.3517   -0.0409   0.0026  -0.00723 -0.00012    -0.03 cor    0.08
  f    0.3610   0.0613   -0.0130   0.0008  -0.00163  0.00001   -0.01
 sum   3.9681   3.0000   -0.0897  -0.0051  -0.00771 -0.00010    -5.21 v+c   -5.13
 E_band         1.28420265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5585   -0.0018  -0.0017   0.00000  0.00000    -8.38 s      1.23
  p    2.2590   0.7048   -0.1440  -0.0000   0.00191 -0.00004    -0.05 ns    -0.01
  d   13.4884   2.5922   -0.3860  -0.0228   0.02895 -0.00093    -0.13 cor    1.22
  f    0.3896   0.0678   -0.0139   0.0008  -0.00167  0.00001   -0.01
 sum  16.3539   3.9233   -0.5457  -0.0237   0.02919 -0.00097    -8.57 v+c   -7.35
 E_band         2.18944167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2164   0.5998   -0.0012  -0.0020   0.00000  0.00000    -9.63 s      2.54
  p    2.1332   0.7664   -0.1293  -0.0012   0.00185 -0.00003    -0.02 ns    -0.01
  d   17.3177   3.5899   -0.1911  -0.0482   0.03289 -0.00025     0.08 cor    2.52
  f    0.3739   0.0646   -0.0134   0.0008  -0.00162  0.00001   -0.01
 sum  20.0413   5.0207   -0.3351  -0.0505   0.03313 -0.00027    -9.58 v+c   -7.05
 E_band         2.84147612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2201   0.6302   -0.0018   0.0028   0.00000 -0.00000    17.90 s    -43.41
  p    2.1021   0.8024   -0.1367   0.0061   0.00209 -0.00009    -0.16 ns     0.20
  d   19.8144   4.5926   -0.4817   0.3305   0.17279 -0.00439    -3.05 cor  -43.22
  f    0.3593   0.0617   -0.0119   0.0009  -0.00154  0.00002   -0.01
 sum  22.4960   6.0870   -0.6322   0.3403   0.17333 -0.00446    14.68 v+c  -28.53
 E_band         3.48076921 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3017   9.0000             0.1244           -0.00273
 E_band         4.90847918 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.980247479443273     
 <SCF>:   QEL    21.910350759141064     
 <SCF>:   QEL    22.999085345318740     
 <SCF>:   QEL    24.080207257376909     
 <SCF>:   QEL    12.999994893924324     
 <SCF>:   QEL    21.923308242601461     
 <SCF>:   QEL    23.020714200234703     
 <SCF>:   QEL    24.086950551479855     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98025  -0.01975  -0.00000    1  -0.00408   0.00286
       2   721  22  21.91035  -0.08965  -0.00000    1  -0.00408   0.00286
       3   721  23  22.99909  -0.00091  -0.00000    1  -0.00408   0.00286
       4   721  24  24.08021   0.08021   0.00000    1  -0.00408   0.00286
       5   721  13  12.99999  -0.00001  -0.00000    2   0.00408  -0.00286
       6   721  22  21.92331  -0.07669   0.00000    2   0.00408  -0.00286
       7   721  23  23.02071   0.02071  -0.00000    2   0.00408  -0.00286
       8   721  24  24.08695   0.08695  -0.00000    2   0.00408  -0.00286

     total energy       -3090.29903043

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751295
 *******************************************************************************

     rms-error for type  1:  V =  6.3005D-02     B =  9.6864D-04
     rms-error for type  2:  V =  3.7992D-02     B =  2.0969D-03
     rms-error for type  3:  V =  3.2806D-02     B =  4.0292D-03
     rms-error for type  4:  V =  2.9078D-02     B =  2.2778D-02
     rms-error for type  5:  V =  3.3220D-02     B =  8.9270D-04
     rms-error for type  6:  V =  1.1735D-02     B =  2.4910D-03
     rms-error for type  7:  V =  5.7012D-02     B =  4.4616D-03
     rms-error for type  8:  V =  1.0297D-01     B =  2.0561D-02
     iter.  10     average:  V =  1.0297D-01     B =  2.2778D-02

     execution time for last iteration        11.193 sec


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


 *******************************************************************************
  10 ERR 0.103E+00 0.228E-01 EF  0.70018 -0.00738 D  31.302 M   0.1244  -0.0027
     ETOT      -3090.29903043    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389346     2     2    core     -
          Al     1  13   2  s  1/2      -6.740409     2     4    core     -
          Al     1  13   2  p  1/2      -3.984719
          Al     1  13   2  p  3/2      -3.952370     6    10    core     -

          Ti     2  22   1  s  1/2    -355.646941     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148273     2     4    core     -
          Ti     2  22   2  p  1/2     -31.705327
          Ti     2  22   2  p  3/2     -31.282248     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376479     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692149
          Ti     2  22   3  p  3/2      -1.643982     6    18    core     -

          V      3  23   1  s  1/2    -392.060995     2     2    core     -
          V      3  23   2  s  1/2     -43.005153     2     4    core     -
          V      3  23   2  p  1/2     -36.131026
          V      3  23   2  p  3/2     -35.610628     6    10    core     -
          V      3  23   3  s  1/2      -3.939704     2    12    core     -
          V      3  23   3  p  1/2      -2.083093
          V      3  23   3  p  3/2      -2.021570     6    18    core     -

          Cr     4  24   1  s  1/2    -430.254103     2     2    core     -
          Cr     4  24   2  s  1/2     -48.079524     2     4    core     -
          Cr     4  24   2  p  1/2     -40.770509
          Cr     4  24   2  p  3/2     -40.136702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492472     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461761
          Cr     4  24   3  p  3/2      -2.384885     6    18    core     -

          Al     5  13   1  s  1/2    -109.398871     2     2    core     -
          Al     5  13   2  s  1/2      -6.747889     2     4    core     -
          Al     5  13   2  p  1/2      -3.992277
          Al     5  13   2  p  3/2      -3.959917     6    10    core     -

          Ti     6  22   1  s  1/2    -355.653837     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155973     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712942
          Ti     6  22   2  p  3/2     -31.289868     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382334     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697517
          Ti     6  22   3  p  3/2      -1.649302     6    18    core     -

          V      7  23   1  s  1/2    -392.066684     2     2    core     -
          V      7  23   2  s  1/2     -43.011457     2     4    core     -
          V      7  23   2  p  1/2     -36.137254
          V      7  23   2  p  3/2     -35.616861     6    10    core     -
          V      7  23   3  s  1/2      -3.945145     2    12    core     -
          V      7  23   3  p  1/2      -2.088209
          V      7  23   3  p  3/2      -2.026648     6    18    core     -

          Cr     8  24   1  s  1/2    -430.257188     2     2    core     -
          Cr     8  24   2  s  1/2     -48.082856     2     4    core     -
          Cr     8  24   2  p  1/2     -40.773794
          Cr     8  24   2  p  3/2     -40.139990     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495897     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465015
          Cr     8  24   3  p  3/2      -2.388119     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38938006      -345274.134    -0.997
   1   1s1/2  1/2  -1   2    -109.38931274       345274.241     0.997
                                                      0.106    -0.000

   1   2s1/2 -1/2  -1  12      -6.74044929       -23347.302    -1.000
   1   2s1/2  1/2  -1   3      -6.74036914        23347.288     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.95241793        -3546.482    -1.000
   1   2p3/2 -1/2  -2   4      -3.95238570        -1185.125    -0.331
   1   2p1/2 -1/2   1   5      -3.98470339        -6006.670     0.330
   1   2p3/2  1/2  -2   3      -3.95235352         1179.224     0.336
   1   2p1/2  1/2   1   3      -3.98473555         6012.560    -0.336
   1   2p3/2  3/2  -2   3      -3.95232141         3546.493     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.093
                                      (S)             0.093
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.64694645     -1761364.862    -0.992
   2   1s1/2  1/2  -1   2    -355.64693496      1761364.841     0.992
                                                     -0.021     0.000

   2   2s1/2 -1/2  -1   8     -38.14839058      -154147.723    -0.999
   2   2s1/2  1/2  -1   3     -38.14815552       154148.945     0.999
                                                      1.223    -0.000

   2   2p3/2 -3/2  -2  10     -31.28234196       -25850.634    -0.998
   2   2p3/2 -1/2  -2   3     -31.28227922        -8620.125    -0.332
   2   2p1/2 -1/2   1   5     -31.70529592       -45072.393     0.332
   2   2p3/2  1/2  -2   3     -31.28221651         8613.705     0.333
   2   2p1/2  1/2   1   3     -31.70535747        45078.602    -0.332
   2   2p3/2  3/2  -2   3     -31.28215381        25850.843     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37682256       -21238.863    -1.000
   2   3s1/2  1/2  -1   3      -3.37613524        21238.748     1.000
                                                     -0.115     0.000

   2   3p3/2 -3/2  -2  14      -1.64432347        -2969.848    -1.000
   2   3p3/2 -1/2  -2   4      -1.64409386        -1001.999    -0.321
   2   3p1/2 -1/2   1   5      -1.69203726        -5181.064     0.320
   2   3p3/2  1/2  -2   3      -1.64386642          978.376     0.346
   2   3p1/2  1/2   1   3      -1.69226494         5204.714    -0.346
   2   3p3/2  3/2  -2   3      -1.64364111         2969.815     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.078
                                      (S)             1.087
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000511

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06100640     -2023744.922    -0.991
   3   1s1/2  1/2  -1   2    -392.06098392      2023745.002     0.991
                                                      0.080    -0.000

   3   2s1/2 -1/2  -1   7     -43.00545324      -180180.869    -0.998
   3   2s1/2  1/2  -1   3     -43.00485212       180184.063     0.998
                                                      3.194    -0.000

   3   2p3/2 -3/2  -2   9     -35.61086747       -30281.389    -0.998
   3   2p3/2 -1/2  -2   3     -35.61070763       -10101.688    -0.332
   3   2p1/2 -1/2   1   5     -36.13094825       -53015.610     0.331
   3   2p3/2  1/2  -2   3     -35.61054788        10086.106     0.334
   3   2p1/2  1/2   1   3     -36.13110484        53030.644    -0.333
   3   2p3/2  3/2  -2   3     -35.61038823        30281.930     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.94049210       -25412.855    -1.000
   3   3s1/2  1/2  -1   3      -3.93891672        25412.009     1.000
                                                     -0.847     0.000

   3   3p3/2 -3/2  -2  14      -2.02234450        -3604.197    -1.000
   3   3p3/2 -1/2  -2   4      -2.02181909        -1227.824    -0.311
   3   3p1/2 -1/2   1   5      -2.08284244        -6304.055     0.310
   3   3p3/2  1/2  -2   4      -2.02130259         1176.783     0.355
   3   3p1/2  1/2   1   4      -2.08336018         6355.284    -0.355
   3   3p3/2  3/2  -2   3      -2.02079456         3604.003     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.414
                                      (S)             2.427
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000478

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25406243     -2312186.184    -0.990
   4   1s1/2  1/2  -1   2    -430.25414290      2312184.088     0.990
                                                     -2.096     0.000

   4   2s1/2 -1/2  -1   7     -48.07357553      -209192.633    -0.998
   4   2s1/2  1/2  -1   3     -48.08547363       209126.644     0.998
                                                    -65.989     0.000

   4   2p3/2 -3/2  -2   9     -40.13203606       -35202.900    -0.998
   4   2p3/2 -1/2  -2   4     -40.13511720       -11590.728    -0.345
   4   2p1/2 -1/2   1   5     -40.77206061       -62037.917     0.344
   4   2p3/2  1/2  -2   3     -40.13822773        11880.426     0.320
   4   2p1/2  1/2   1   3     -40.76901855        61759.533    -0.319
   4   2p3/2  3/2  -2   3     -40.14136851        35191.754     0.998
                                                      0.168     0.000

   4   3s1/2 -1/2  -1  11      -4.47838321       -29973.376    -1.000
   4   3s1/2  1/2  -1   3      -4.50656194        30000.379     1.000
                                                     27.003    -0.000

   4   3p3/2 -3/2  -2  14      -2.37116521        -4290.161    -1.000
   4   3p3/2 -1/2  -2   4      -2.37840260        -1192.159    -0.591
   4   3p1/2 -1/2   1   5      -2.46826519        -7819.876     0.591
   4   3p3/2  1/2  -2   4      -2.38706360         2090.366    -0.026
   4   3p1/2  1/2   1   4      -2.45956505         6915.576     0.026
   4   3p3/2  3/2  -2   3      -2.39860681         4296.274     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -40.894
                                      (S)           -41.082
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002952

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39890431      -345275.269    -0.997
   5   1s1/2  1/2  -1   2    -109.39883767       345275.369     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.74792853       -23351.571    -1.000
   5   2s1/2  1/2  -1   3      -6.74784982        23351.555     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.95996443        -3547.497    -1.000
   5   2p3/2 -1/2  -2   4      -3.95993284        -1185.405    -0.331
   5   2p1/2 -1/2   1   5      -3.99226112        -6008.432     0.330
   5   2p3/2  1/2  -2   3      -3.95990130         1179.621     0.336
   5   2p1/2  1/2   1   3      -3.99229264         6014.206    -0.336
   5   2p3/2  3/2  -2   3      -3.95986983         3547.507     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.084
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65384312     -1761363.926    -0.992
   6   1s1/2  1/2  -1   2    -355.65383058      1761363.920     0.992
                                                     -0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15611061      -154147.000    -0.999
   6   2s1/2  1/2  -1   3     -38.15583528       154148.437     0.999
                                                      1.437    -0.000

   6   2p3/2 -3/2  -2  10     -31.28997810       -25850.384    -0.998
   6   2p3/2 -1/2  -2   3     -31.28990454        -8620.603    -0.332
   6   2p1/2 -1/2   1   5     -31.71290599       -45071.445     0.331
   6   2p3/2  1/2  -2   3     -31.28983100         8613.074     0.333
   6   2p1/2  1/2   1   3     -31.71297816        45078.726    -0.332
   6   2p3/2  3/2  -2   3     -31.28975749        25850.630     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38273755       -21249.427    -1.000
   6   3s1/2  1/2  -1   3      -3.38192978        21249.296     1.000
                                                     -0.130     0.000

   6   3p3/2 -3/2  -2  15      -1.64970299        -2972.272    -1.000
   6   3p3/2 -1/2  -2   4      -1.64943263        -1004.969    -0.318
   6   3p1/2 -1/2   1   5      -1.69738640        -5183.029     0.318
   6   3p3/2  1/2  -2   3      -1.64916527          977.204     0.348
   6   3p1/2  1/2   1   3      -1.69765403         5210.825    -0.348
   6   3p3/2  3/2  -2   3      -1.64890084         2972.235     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.291
                                      (S)             1.300
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000581

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06669536     -2023744.300    -0.991
   7   1s1/2  1/2  -1   2    -392.06667235      2023744.395     0.991
                                                      0.095    -0.000

   7   2s1/2 -1/2  -1   7     -43.01179085      -180179.770    -0.998
   7   2s1/2  1/2  -1   3     -43.01112348       180183.325     0.998
                                                      3.555    -0.000

   7   2p3/2 -3/2  -2   9     -35.61712641       -30281.112    -0.998
   7   2p3/2 -1/2  -2   3     -35.61694908       -10102.460    -0.332
   7   2p1/2 -1/2   1   5     -36.13716761       -53014.354     0.331
   7   2p3/2  1/2  -2   3     -35.61677188        10085.175     0.334
   7   2p1/2  1/2   1   3     -36.13734131        53031.029    -0.333
   7   2p3/2  3/2  -2   3     -35.61659479        30281.714     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94601904       -25420.352    -1.000
   7   3s1/2  1/2  -1   3      -3.94427173        25419.398     1.000
                                                     -0.954     0.000

   7   3p3/2 -3/2  -2  14      -2.02750763        -3606.031    -1.000
   7   3p3/2 -1/2  -2   4      -2.02692407        -1231.417    -0.308
   7   3p1/2 -1/2   1   5      -2.08793241        -6304.151     0.308
   7   3p3/2  1/2  -2   4      -2.02635149         1174.832     0.358
   7   3p1/2  1/2   1   4      -2.08850640         6360.949    -0.358
   7   3p3/2  3/2  -2   3      -2.02578928         3605.811     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.682
                                      (S)             2.696
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000500

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25714563     -2312186.241    -0.990
   8   1s1/2  1/2  -1   2    -430.25723101      2312184.064     0.990
                                                     -2.177     0.000

   8   2s1/2 -1/2  -1   7     -48.07667947      -209192.993    -0.998
   8   2s1/2  1/2  -1   3     -48.08903318       209124.503     0.998
                                                    -68.490     0.000

   8   2p3/2 -3/2  -2   9     -40.13514573       -35202.936    -0.998
   8   2p3/2 -1/2  -2   4     -40.13834391       -11585.356    -0.346
   8   2p1/2 -1/2   1   5     -40.77540658       -62042.712     0.345
   8   2p3/2  1/2  -2   3     -40.14157375        11886.172     0.319
   8   2p1/2  1/2   1   3     -40.77224780        61753.640    -0.318
   8   2p3/2  3/2  -2   3     -40.14483623        35191.367     0.998
                                                      0.175     0.000

   8   3s1/2 -1/2  -1  11      -4.48127495       -29976.028    -1.000
   8   3s1/2  1/2  -1   3      -4.51051921        30004.037     1.000
                                                     28.008    -0.000

   8   3p3/2 -3/2  -2  14      -2.37387919        -4290.946    -1.000
   8   3p3/2 -1/2  -2   4      -2.38132742        -1189.389    -0.598
   8   3p1/2 -1/2   1   5      -2.47182879        -7824.563     0.598
   8   3p3/2  1/2  -2   4      -2.39028070         2123.651    -0.040
   8   3p1/2  1/2   1   4      -2.46283494         6883.981     0.040
   8   3p3/2  3/2  -2   3      -2.40236055         4297.284     1.000
                                                      0.017    -0.000

  ---------------------------------------------------------
                                                    -42.467
                                      (S)           -42.659
  *********************************************************


          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       -0.0318788552
                  INT       -0.0318788552     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004002348
                  INT       -0.0004002348     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054533
                  INT        0.0000054533     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377339915
                  INT       -0.0377339915     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009709157
                  INT       -0.0009709157     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002152531
                  INT       -0.0002152531     RAT   1.0000000000
 IT   3  charge   DNS       -0.0170631809
                  INT       -0.0170631809     RAT   1.0000000000
 IT   3  spin     DNS       -0.0030222263
                  INT       -0.0030222263     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001113519
                  INT       -0.0001113519     RAT   1.0000000000
 IT   4  charge   DNS        0.0028668773
                  INT        0.0028668773     RAT   1.0000000000
 IT   4  spin     DNS        0.0018279986
                  INT        0.0018279986     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000366010
                  INT       -0.0000366010     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322059914
                  INT       -0.0322059914     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003195711
                  INT       -0.0003195711     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000014432
                  INT       -0.0000014432     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432824603
                  INT       -0.0432824603     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015811985
                  INT       -0.0015811985     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001631603
                  INT       -0.0001631603     RAT   1.0000000000
 IT   7  charge   DNS       -0.0279555392
                  INT       -0.0279555392     RAT   1.0000000000
 IT   7  spin     DNS       -0.0036792561
                  INT       -0.0036792561     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000871166
                  INT       -0.0000871166     RAT   1.0000000000
 IT   8  charge   DNS       -0.0076518561
                  INT       -0.0076518561     RAT   1.0000000000
 IT   8  spin     DNS        0.0034454095
                  INT        0.0034454095     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001997150
                  INT       -0.0001997150     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0083009755
 <SCF>:     TOTDOSEF    33.4745921113  TOTDOSEFX   33.4745921113

 <CHRDNS>:  TOTNOS       9.0083009755  DQ           0.0083009755
 <CHRDNS>:  TOTDOS      33.4745921113  TOTDOSX     33.4745921113


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00830098 els.
 E_F CORRECTION     -0.00024798
 NEW FERMI ENERGY    0.69993066


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1849   1.0469    0.0016  -0.0018  -0.00000  0.00000    -4.91 s      0.09
  p    1.7253   1.5376   -0.0491  -0.0066   0.00134  0.00001     0.03 ns     0.00
  d    1.7668   0.3382   -0.0207   0.0021  -0.00600 -0.00009    -0.02 cor    0.09
  f    0.3860   0.0604   -0.0115   0.0007  -0.00135  0.00002   -0.01
 sum   4.0631   2.9832   -0.0797  -0.0055  -0.00601 -0.00006    -4.90 v+c   -4.81
 E_band         1.28797578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2198   0.5617   -0.0032  -0.0018   0.00000  0.00000    -8.60 s      1.09
  p    2.7447   0.6849   -0.1572   0.0003   0.00182 -0.00006    -0.07 ns    -0.01
  d   15.4848   2.5930   -0.4442  -0.0195   0.02254 -0.00104    -0.16 cor    1.08
  f    0.4107   0.0671   -0.0122   0.0007  -0.00130  0.00002   -0.01
 sum  18.8600   3.9068   -0.6167  -0.0202   0.02305 -0.00108    -8.84 v+c   -7.76
 E_band         2.20018161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2159   0.6034   -0.0025  -0.0020   0.00000  0.00000    -9.79 s      2.43
  p    2.5971   0.7485   -0.1468  -0.0010   0.00195 -0.00004    -0.03 ns    -0.01
  d   18.6203   3.5856   -0.3371  -0.0437   0.03616 -0.00029     0.06 cor    2.41
  f    0.3944   0.0639   -0.0118   0.0007  -0.00127  0.00002   -0.01
 sum  21.8277   5.0015   -0.4982  -0.0460   0.03684 -0.00031    -9.78 v+c   -7.36
 E_band         2.85212283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2171   0.6351   -0.0035   0.0025   0.00000 -0.00000    16.56 s    -41.08
  p    2.5522   0.7873   -0.1568   0.0059   0.00226 -0.00009    -0.17 ns     0.19
  d   19.6447   4.5960   -1.2500   0.2963   0.16610 -0.00350    -2.55 cor  -40.89
  f    0.3794   0.0611   -0.0103   0.0008  -0.00120  0.00002   -0.01
 sum  22.7935   6.0795   -1.4206   0.3056   0.16716 -0.00358    13.84 v+c  -27.06
 E_band         3.49390212 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2174   1.0456    0.0025  -0.0018  -0.00000  0.00000    -5.07 s      0.08
  p    1.6970   1.5436   -0.0451  -0.0064   0.00119  0.00001     0.03 ns     0.00
  d    1.9145   0.3521   -0.0380   0.0025  -0.00683 -0.00012    -0.02 cor    0.08
  f    0.3812   0.0613   -0.0139   0.0008  -0.00146  0.00001   -0.01
 sum   4.2101   3.0026   -0.0946  -0.0050  -0.00710 -0.00010    -5.07 v+c   -4.99
 E_band         1.28363374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5582   -0.0029  -0.0017   0.00000  0.00000    -8.23 s      1.30
  p    2.5646   0.7031   -0.1427  -0.0000   0.00170 -0.00004    -0.05 ns    -0.01
  d   14.1033   2.5939   -0.4237  -0.0225   0.01999 -0.00088    -0.12 cor    1.29
  f    0.4118   0.0677   -0.0149   0.0008  -0.00149  0.00001   -0.01
 sum  17.3148   3.9229   -0.5843  -0.0235   0.02020 -0.00091    -8.41 v+c   -7.12
 E_band         2.18813781 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2335   0.5993   -0.0023  -0.0019   0.00000  0.00000    -9.51 s      2.70
  p    2.4394   0.7642   -0.1325  -0.0012   0.00175 -0.00003    -0.02 ns    -0.01
  d   18.2598   3.5843   -0.3030  -0.0480   0.02706 -0.00020     0.09 cor    2.68
  f    0.3950   0.0645   -0.0144   0.0008  -0.00144  0.00001   -0.01
 sum  21.3278   5.0124   -0.4521  -0.0503   0.02737 -0.00023    -9.45 v+c   -6.77
 E_band         2.83539159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   0.6299   -0.0032   0.0028   0.00000 -0.00000    17.62 s    -42.66
  p    2.4083   0.8005   -0.1418   0.0060   0.00202 -0.00009    -0.16 ns     0.19
  d   20.8257   4.5999   -0.7270   0.3272   0.17068 -0.00428    -2.99 cor  -42.47
  f    0.3796   0.0617   -0.0128   0.0009  -0.00136  0.00001   -0.01
 sum  23.8504   6.0919   -0.8848   0.3369   0.17135 -0.00435    14.47 v+c  -28.00
 E_band         3.48201577 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.4746   9.0000             0.1226           -0.00264
 E_band         4.90540466 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.983181369117583     
 <SCF>:   QEL    21.906772124032678     
 <SCF>:   QEL    23.001477240808551     
 <SCF>:   QEL    24.079495867670374     
 <SCF>:   QEL    13.002599377337036     
 <SCF>:   QEL    21.922938225393793     
 <SCF>:   QEL    23.012414704230068     
 <SCF>:   QEL    24.091914223796355     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98318  -0.01682   0.00000    1  -0.00354   0.00248
       2   721  22  21.90677  -0.09323   0.00000    1  -0.00354   0.00248
       3   721  23  23.00148   0.00148   0.00000    1  -0.00354   0.00248
       4   721  24  24.07950   0.07950   0.00000    1  -0.00354   0.00248
       5   721  13  13.00260   0.00260  -0.00000    2   0.00354  -0.00248
       6   721  22  21.92294  -0.07706  -0.00000    2   0.00354  -0.00248
       7   721  23  23.01241   0.01241  -0.00000    2   0.00354  -0.00248
       8   721  24  24.09191   0.09191   0.00000    2   0.00354  -0.00248

     total energy       -3090.29811753

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751052
 *******************************************************************************

     rms-error for type  1:  V =  3.4987D-02     B =  8.2692D-04
     rms-error for type  2:  V =  1.7937D-02     B =  1.9508D-03
     rms-error for type  3:  V =  1.0231D-02     B =  3.7536D-03
     rms-error for type  4:  V =  2.7214D-02     B =  2.1631D-02
     rms-error for type  5:  V =  6.3181D-02     B =  7.7882D-04
     rms-error for type  6:  V =  1.0382D-02     B =  2.2295D-03
     rms-error for type  7:  V =  3.9841D-02     B =  4.0787D-03
     rms-error for type  8:  V =  3.7795D-02     B =  1.9547D-02
     iter.  11     average:  V =  6.3181D-02     B =  2.1631D-02

     execution time for last iteration        11.180 sec


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


 *******************************************************************************
  11 ERR 0.632E-01 0.216E-01 EF  0.69993 -0.00025 D  33.475 M   0.1226  -0.0026
     ETOT      -3090.29811753    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.645

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390161     2     2    core     -
          Al     1  13   2  s  1/2      -6.741779     2     4    core     -
          Al     1  13   2  p  1/2      -3.986025
          Al     1  13   2  p  3/2      -3.953676     6    10    core     -

          Ti     2  22   1  s  1/2    -355.647339     2     2    core     -
          Ti     2  22   2  s  1/2     -38.149291     2     4    core     -
          Ti     2  22   2  p  1/2     -31.706272
          Ti     2  22   2  p  3/2     -31.283198     6    10    core     -
          Ti     2  22   3  s  1/2      -3.377447     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693056
          Ti     2  22   3  p  3/2      -1.644884     6    18    core     -

          V      3  23   1  s  1/2    -392.060637     2     2    core     -
          V      3  23   2  s  1/2     -43.005573     2     4    core     -
          V      3  23   2  p  1/2     -36.131349
          V      3  23   2  p  3/2     -35.610957     6    10    core     -
          V      3  23   3  s  1/2      -3.940366     2    12    core     -
          V      3  23   3  p  1/2      -2.083714
          V      3  23   3  p  3/2      -2.022187     6    18    core     -

          Cr     4  24   1  s  1/2    -430.251461     2     2    core     -
          Cr     4  24   2  s  1/2     -48.078513     2     4    core     -
          Cr     4  24   2  p  1/2     -40.769281
          Cr     4  24   2  p  3/2     -40.135490     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492999     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462270
          Cr     4  24   3  p  3/2      -2.385398     6    18    core     -

          Al     5  13   1  s  1/2    -109.399299     2     2    core     -
          Al     5  13   2  s  1/2      -6.748938     2     4    core     -
          Al     5  13   2  p  1/2      -3.993258
          Al     5  13   2  p  3/2      -3.960899     6    10    core     -

          Ti     6  22   1  s  1/2    -355.653941     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156703     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713597
          Ti     6  22   2  p  3/2     -31.290528     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383104     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698238
          Ti     6  22   3  p  3/2      -1.650018     6    18    core     -

          V      7  23   1  s  1/2    -392.066442     2     2    core     -
          V      7  23   2  s  1/2     -43.011973     2     4    core     -
          V      7  23   2  p  1/2     -36.137675
          V      7  23   2  p  3/2     -35.617288     6    10    core     -
          V      7  23   3  s  1/2      -3.945909     2    12    core     -
          V      7  23   3  p  1/2      -2.088934
          V      7  23   3  p  3/2      -2.027371     6    18    core     -

          Cr     8  24   1  s  1/2    -430.254423     2     2    core     -
          Cr     8  24   2  s  1/2     -48.081698     2     4    core     -
          Cr     8  24   2  p  1/2     -40.772421
          Cr     8  24   2  p  3/2     -40.138634     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496316     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465422
          Cr     8  24   3  p  3/2      -2.388531     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39019569      -345274.036    -0.997
   1   1s1/2  1/2  -1   2    -109.39012698       345274.145     0.997
                                                      0.109    -0.000

   1   2s1/2 -1/2  -1  12      -6.74181989       -23347.187    -1.000
   1   2s1/2  1/2  -1   3      -6.74173812        23347.173     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.95372518        -3546.439    -1.000
   1   2p3/2 -1/2  -2   4      -3.95369228        -1185.172    -0.330
   1   2p1/2 -1/2   1   5      -3.98600879        -6006.534     0.330
   1   2p3/2  1/2  -2   3      -3.95365945         1179.150     0.336
   1   2p1/2  1/2   1   3      -3.98604161         6012.545    -0.336
   1   2p3/2  3/2  -2   3      -3.95362668         3546.450     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.095
                                      (S)             0.095
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.64734437     -1761364.146    -0.992
   2   1s1/2  1/2  -1   2    -355.64733288      1761364.124     0.992
                                                     -0.022     0.000

   2   2s1/2 -1/2  -1   8     -38.14941305      -154146.802    -0.999
   2   2s1/2  1/2  -1   3     -38.14916953       154148.071     0.999
                                                      1.269    -0.000

   2   2p3/2 -3/2  -2  10     -31.28329534       -25850.392    -0.998
   2   2p3/2 -1/2  -2   3     -31.28323039        -8620.159    -0.332
   2   2p1/2 -1/2   1   5     -31.70624044       -45071.868     0.332
   2   2p3/2  1/2  -2   3     -31.28316546         8613.512     0.333
   2   2p1/2  1/2   1   3     -31.70630416        45078.295    -0.332
   2   2p3/2  3/2  -2   3     -31.28310054        25850.609     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37780268       -21240.220    -1.000
   2   3s1/2  1/2  -1   3      -3.37709060        21240.100     1.000
                                                     -0.120     0.000

   2   3p3/2 -3/2  -2  14      -1.64523699        -2970.182    -1.000
   2   3p3/2 -1/2  -2   4      -1.64499904        -1002.552    -0.320
   2   3p1/2 -1/2   1   5      -1.69294017        -5181.186     0.320
   2   3p3/2  1/2  -2   3      -1.64476344          978.080     0.346
   2   3p1/2  1/2   1   3      -1.69317603         5205.686    -0.346
   2   3p3/2  3/2  -2   3      -1.64453011         2970.148     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.119
                                      (S)             1.127
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000528

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06064869     -2023744.004    -0.991
   3   1s1/2  1/2  -1   2    -392.06062597      2023744.086     0.991
                                                      0.082    -0.000

   3   2s1/2 -1/2  -1   7     -43.00588574      -180179.430    -0.998
   3   2s1/2  1/2  -1   3     -43.00525942       180182.761     0.998
                                                      3.331    -0.000

   3   2p3/2 -3/2  -2   9     -35.61120690       -30281.039    -0.998
   3   2p3/2 -1/2  -2   3     -35.61104043       -10101.899    -0.332
   3   2p1/2 -1/2   1   5     -36.13126794       -53014.707     0.331
   3   2p3/2  1/2  -2   3     -35.61087407        10085.672     0.334
   3   2p1/2  1/2   1   3     -36.13143102        53030.363    -0.333
   3   2p3/2  3/2  -2   3     -35.61070781        30281.603     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.94118572       -25413.588    -1.000
   3   3s1/2  1/2  -1   3      -3.93954540        25412.700     1.000
                                                     -0.888     0.000

   3   3p3/2 -3/2  -2  14      -2.02299414        -3604.398    -1.000
   3   3p3/2 -1/2  -2   4      -2.02244679        -1229.016    -0.310
   3   3p1/2 -1/2   1   5      -2.08345374        -6303.254     0.309
   3   3p3/2  1/2  -2   4      -2.02190911         1175.880     0.356
   3   3p1/2  1/2   1   4      -2.08399274         6356.588    -0.356
   3   3p3/2  3/2  -2   3      -2.02138061         3604.195     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.512
                                      (S)             2.525
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000496

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25142329     -2312183.978    -0.990
   4   1s1/2  1/2  -1   2    -430.25149950      2312181.918     0.990
                                                     -2.060     0.000

   4   2s1/2 -1/2  -1   7     -48.07264072      -209188.440    -0.998
   4   2s1/2  1/2  -1   3     -48.08438607       209123.268     0.998
                                                    -65.172     0.000

   4   2p3/2 -3/2  -2   9     -40.13088469       -35201.996    -0.998
   4   2p3/2 -1/2  -2   4     -40.13392622       -11592.250    -0.345
   4   2p1/2 -1/2   1   5     -40.77081143       -62034.734     0.344
   4   2p3/2  1/2  -2   3     -40.13699638        11878.187     0.320
   4   2p1/2  1/2   1   3     -40.76780889        61759.970    -0.319
   4   2p3/2  3/2  -2   3     -40.14009601        35190.989     0.998
                                                      0.166     0.000

   4   3s1/2 -1/2  -1  11      -4.47909740       -29972.000    -1.000
   4   3s1/2  1/2  -1   3      -4.50690173        29998.765     1.000
                                                     26.765    -0.000

   4   3p3/2 -3/2  -2  14      -2.37186223        -4289.971    -1.000
   4   3p3/2 -1/2  -2   4      -2.37902415        -1193.246    -0.588
   4   3p1/2 -1/2   1   5      -2.46866549        -7818.284     0.588
   4   3p3/2  1/2  -2   4      -2.38758094         2078.713    -0.021
   4   3p1/2  1/2   1   4      -2.46006992         6926.778     0.021
   4   3p3/2  3/2  -2   3      -2.39893602         4296.029     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -40.282
                                      (S)           -40.467
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002909

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39933274      -345275.136    -0.997
   5   1s1/2  1/2  -1   2    -109.39926472       345275.238     0.997
                                                      0.102    -0.000

   5   2s1/2 -1/2  -1  12      -6.74897829       -23351.344    -1.000
   5   2s1/2  1/2  -1   3      -6.74889797        23351.328     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96094724        -3547.428    -1.000
   5   2p3/2 -1/2  -2   4      -3.96091499        -1185.442    -0.331
   5   2p1/2 -1/2   1   5      -3.99324183        -6008.252     0.330
   5   2p3/2  1/2  -2   3      -3.96088280         1179.538     0.336
   5   2p1/2  1/2   1   3      -3.99327401         6014.146    -0.336
   5   2p3/2  3/2  -2   3      -3.96085067         3547.439     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65394729     -1761363.223    -0.992
   6   1s1/2  1/2  -1   2    -355.65393472      1761363.217     0.992
                                                     -0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15684539      -154146.020    -0.999
   6   2s1/2  1/2  -1   3     -38.15656051       154147.508     0.999
                                                      1.489    -0.000

   6   2p3/2 -3/2  -2  10     -31.29064191       -25850.132    -0.998
   6   2p3/2 -1/2  -2   3     -31.29056583        -8620.649    -0.332
   6   2p1/2 -1/2   1   5     -31.71356019       -45070.890     0.331
   6   2p3/2  1/2  -2   3     -31.29048979         8612.864     0.333
   6   2p1/2  1/2   1   3     -31.71363482        45078.418    -0.332
   6   2p3/2  3/2  -2   3     -31.29041377        25850.386     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38352160       -21250.461    -1.000
   6   3s1/2  1/2  -1   3      -3.38268594        21250.325     1.000
                                                     -0.136     0.000

   6   3p3/2 -3/2  -2  14      -1.65043286        -2972.533    -1.000
   6   3p3/2 -1/2  -2   4      -1.65015307        -1005.558    -0.318
   6   3p1/2 -1/2   1   5      -1.69810240        -5182.966     0.318
   6   3p3/2  1/2  -2   3      -1.64987652          976.836     0.348
   6   3p1/2  1/2   1   3      -1.69837924         5211.720    -0.348
   6   3p3/2  3/2  -2   3      -1.64960308         2972.494     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.336
                                      (S)             1.346
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000600

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06645366     -2023743.419    -0.991
   7   1s1/2  1/2  -1   2    -392.06643040      2023743.517     0.991
                                                      0.098    -0.000

   7   2s1/2 -1/2  -1   7     -43.01231999      -180178.355    -0.998
   7   2s1/2  1/2  -1   3     -43.01162510       180182.060     0.998
                                                      3.705    -0.000

   7   2p3/2 -3/2  -2   9     -35.61756423       -30280.769    -0.998
   7   2p3/2 -1/2  -2   3     -35.61737967       -10102.703    -0.332
   7   2p1/2 -1/2   1   5     -36.13758464       -53013.436     0.331
   7   2p3/2  1/2  -2   3     -35.61719523        10084.713     0.334
   7   2p1/2  1/2   1   3     -36.13776541        53030.790    -0.333
   7   2p3/2  3/2  -2   3     -35.61701093        30281.396     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94681817       -25421.016    -1.000
   7   3s1/2  1/2  -1   3      -3.94500003        25420.016     1.000
                                                     -1.000     0.000

   7   3p3/2 -3/2  -2  14      -2.02826495        -3606.219    -1.000
   7   3p3/2 -1/2  -2   4      -2.02765738        -1232.715    -0.307
   7   3p1/2 -1/2   1   5      -2.08864745        -6303.212     0.307
   7   3p3/2  1/2  -2   4      -2.02706170         1173.845     0.359
   7   3p1/2  1/2   1   4      -2.08924461         6362.306    -0.358
   7   3p3/2  3/2  -2   3      -2.02647724         3605.988     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.788
                                      (S)             2.803
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000519

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25438250     -2312184.083    -0.990
   8   1s1/2  1/2  -1   2    -430.25446379      2312181.938     0.990
                                                     -2.146     0.000

   8   2s1/2 -1/2  -1   7     -48.07558615      -209188.884    -0.998
   8   2s1/2  1/2  -1   3     -48.08781094       209121.078     0.998
                                                    -67.805     0.000

   8   2p3/2 -3/2  -2   9     -40.13384032       -35202.050    -0.998
   8   2p3/2 -1/2  -2   4     -40.13700502       -11586.599    -0.346
   8   2p1/2 -1/2   1   5     -40.77401600       -62039.810     0.345
   8   2p3/2  1/2  -2   3     -40.14020073        11884.235     0.319
   8   2p1/2  1/2   1   3     -40.77089064        61753.800    -0.318
   8   2p3/2  3/2  -2   3     -40.14342839        35190.597     0.998
                                                      0.173     0.000

   8   3s1/2 -1/2  -1  11      -4.48185369       -29974.402    -1.000
   8   3s1/2  1/2  -1   3      -4.51077931        30002.229     1.000
                                                     27.827    -0.000

   8   3p3/2 -3/2  -2  14      -2.37444824        -4290.699    -1.000
   8   3p3/2 -1/2  -2   4      -2.38183326        -1190.190    -0.596
   8   3p1/2 -1/2   1   5      -2.47214216        -7823.161     0.596
   8   3p3/2  1/2  -2   4      -2.39069876         2113.552    -0.036
   8   3p1/2  1/2   1   4      -2.46323638         6893.521     0.036
   8   3p3/2  3/2  -2   3      -2.40261598         4296.995     1.000
                                                      0.017    -0.000

  ---------------------------------------------------------
                                                    -41.934
                                      (S)           -42.124
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002862


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318792765
                  INT       -0.0318792765     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003952393
                  INT       -0.0003952393     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000052595
                  INT        0.0000052595     RAT   1.0000000000
 IT   2  charge   DNS       -0.0375606321
                  INT       -0.0375606321     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009841998
                  INT       -0.0009841998     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002119745
                  INT       -0.0002119745     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169953873
                  INT       -0.0169953873     RAT   1.0000000000
 IT   3  spin     DNS       -0.0030136723
                  INT       -0.0030136723     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001082184
                  INT       -0.0001082184     RAT   1.0000000000
 IT   4  charge   DNS        0.0028825011
                  INT        0.0028825011     RAT   1.0000000000
 IT   4  spin     DNS        0.0017668277
                  INT        0.0017668277     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000337764
                  INT       -0.0000337764     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322009584
                  INT       -0.0322009584     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003158184
                  INT       -0.0003158184     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000016207
                  INT       -0.0000016207     RAT   0.9999999999
 IT   6  charge   DNS       -0.0432116620
                  INT       -0.0432116620     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015837904
                  INT       -0.0015837904     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001603961
                  INT       -0.0001603961     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278545387
                  INT       -0.0278545387     RAT   1.0000000000
 IT   7  spin     DNS       -0.0036624421
                  INT       -0.0036624421     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000843097
                  INT       -0.0000843097     RAT   1.0000000000
 IT   8  charge   DNS       -0.0076938987
                  INT       -0.0076938987     RAT   1.0000000000
 IT   8  spin     DNS        0.0034039726
                  INT        0.0034039726     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001972160
                  INT       -0.0001972160     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0137423936
 <SCF>:     TOTDOSEF    33.4511891697  TOTDOSEFX   33.4511891697

 <CHRDNS>:  TOTNOS       9.0137423936  DQ           0.0137423936
 <CHRDNS>:  TOTDOS      33.4511891697  TOTDOSX     33.4511891697


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01374239 els.
 E_F CORRECTION     -0.00041082
 NEW FERMI ENERGY    0.69951984


  33 E= 0.6995 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1849   1.0471    0.0016  -0.0018  -0.00000  0.00000    -4.83 s      0.09
  p    1.7239   1.5373   -0.0479  -0.0065   0.00132  0.00001     0.03 ns     0.00
  d    1.7666   0.3379   -0.0203   0.0021  -0.00594 -0.00009    -0.02 cor    0.10
  f    0.3857   0.0604   -0.0112   0.0007  -0.00134  0.00002   -0.01
 sum   4.0611   2.9828   -0.0778  -0.0055  -0.00596 -0.00006    -4.83 v+c   -4.74
 E_band         1.28680247 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2197   0.5616   -0.0031  -0.0017   0.00000  0.00000    -8.50 s      1.13
  p    2.7407   0.6844   -0.1544   0.0002   0.00180 -0.00005    -0.07 ns    -0.01
  d   15.4861   2.5963   -0.4383  -0.0195   0.02273 -0.00102    -0.16 cor    1.12
  f    0.4104   0.0671   -0.0120   0.0007  -0.00129  0.00002   -0.01
 sum  18.8569   3.9095   -0.6078  -0.0203   0.02324 -0.00106    -8.74 v+c   -7.62
 E_band         2.20052331 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2159   0.6032   -0.0025  -0.0020   0.00000  0.00000    -9.72 s      2.53
  p    2.5940   0.7477   -0.1441  -0.0010   0.00193 -0.00004    -0.03 ns    -0.01
  d   18.6034   3.5863   -0.3291  -0.0440   0.03579 -0.00027     0.07 cor    2.51
  f    0.3940   0.0639   -0.0115   0.0007  -0.00126  0.00002   -0.01
 sum  21.8074   5.0012   -0.4872  -0.0463   0.03646 -0.00029    -9.70 v+c   -7.19
 E_band         2.85039634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2171   0.6349   -0.0034   0.0025   0.00000 -0.00000    16.29 s    -40.47
  p    2.5496   0.7864   -0.1540   0.0057   0.00223 -0.00009    -0.16 ns     0.18
  d   19.6209   4.5965   -1.2282   0.2925   0.16420 -0.00346    -2.52 cor  -40.28
  f    0.3790   0.0610   -0.0101   0.0008  -0.00119  0.00002   -0.01
 sum  22.7666   6.0788   -1.3956   0.3016   0.16524 -0.00353    13.60 v+c  -26.68
 E_band         3.49165034 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2174   1.0455    0.0025  -0.0018  -0.00000  0.00000    -4.99 s      0.09
  p    1.6962   1.5428   -0.0440  -0.0063   0.00117  0.00001     0.03 ns     0.00
  d    1.9135   0.3518   -0.0375   0.0024  -0.00676 -0.00012    -0.02 cor    0.09
  f    0.3808   0.0613   -0.0137   0.0008  -0.00144  0.00001   -0.01
 sum   4.2078   3.0014   -0.0927  -0.0050  -0.00703 -0.00010    -4.99 v+c   -4.91
 E_band         1.28224894 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5581   -0.0028  -0.0017   0.00000  0.00000    -8.14 s      1.35
  p    2.5609   0.7025   -0.1400  -0.0000   0.00168 -0.00004    -0.05 ns    -0.01
  d   14.1013   2.5951   -0.4163  -0.0226   0.01999 -0.00086    -0.12 cor    1.34
  f    0.4114   0.0677   -0.0147   0.0008  -0.00147  0.00001   -0.01
 sum  17.3084   3.9234   -0.5738  -0.0235   0.02019 -0.00089    -8.31 v+c   -6.98
 E_band         2.18715302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2334   0.5991   -0.0022  -0.0019   0.00000  0.00000    -9.45 s      2.80
  p    2.4360   0.7637   -0.1299  -0.0012   0.00173 -0.00003    -0.02 ns    -0.01
  d   18.2477   3.5877   -0.2930  -0.0483   0.02668 -0.00018     0.10 cor    2.79
  f    0.3946   0.0645   -0.0142   0.0007  -0.00143  0.00001   -0.01
 sum  21.3118   5.0150   -0.4392  -0.0507   0.02698 -0.00020    -9.38 v+c   -6.59
 E_band         2.83526150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.6296   -0.0031   0.0027   0.00000 -0.00000    17.40 s    -42.12
  p    2.4056   0.7996   -0.1391   0.0059   0.00200 -0.00008    -0.15 ns     0.19
  d   20.8129   4.5981   -0.7115   0.3238   0.16917 -0.00425    -2.97 cor  -41.93
  f    0.3792   0.0616   -0.0126   0.0009  -0.00135  0.00001   -0.01
 sum  23.8344   6.0889   -0.8663   0.3334   0.16983 -0.00432    14.27 v+c  -27.66
 E_band         3.47845490 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.4512   9.0000             0.1206           -0.00260
 E_band         4.90266222 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982773861934620     
 <SCF>:   QEL    21.909455424940926     
 <SCF>:   QEL    23.001153835927948     
 <SCF>:   QEL    24.078753567610651     
 <SCF>:   QEL    13.001420310260507     
 <SCF>:   QEL    21.923391589439397     
 <SCF>:   QEL    23.014982036477715     
 <SCF>:   QEL    24.088936749163903     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98277  -0.01723  -0.00000    1  -0.00338   0.00237
       2   721  22  21.90946  -0.09054  -0.00000    1  -0.00338   0.00237
       3   721  23  23.00115   0.00115   0.00000    1  -0.00338   0.00237
       4   721  24  24.07875   0.07875  -0.00000    1  -0.00338   0.00237
       5   721  13  13.00142   0.00142  -0.00000    2   0.00338  -0.00237
       6   721  22  21.92339  -0.07661   0.00000    2   0.00338  -0.00237
       7   721  23  23.01498   0.01498   0.00000    2   0.00338  -0.00237
       8   721  24  24.08894   0.08894  -0.00000    2   0.00338  -0.00237

     total energy       -3090.29812975

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750933
 *******************************************************************************

     rms-error for type  1:  V =  3.4889D-02     B =  7.5633D-04
     rms-error for type  2:  V =  2.1350D-02     B =  1.8770D-03
     rms-error for type  3:  V =  1.1657D-02     B =  3.6065D-03
     rms-error for type  4:  V =  3.2515D-02     B =  2.1044D-02
     rms-error for type  5:  V =  5.2188D-02     B =  7.1556D-04
     rms-error for type  6:  V =  1.6744D-02     B =  2.1332D-03
     rms-error for type  7:  V =  7.2406D-03     B =  3.9219D-03
     rms-error for type  8:  V =  6.9581D-02     B =  1.8981D-02
     iter.  12     average:  V =  6.9581D-02     B =  2.1044D-02

     execution time for last iteration        11.191 sec


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


 *******************************************************************************
  12 ERR 0.696E-01 0.210E-01 EF  0.69952 -0.00041 D  33.451 M   0.1206  -0.0026
     ETOT      -3090.29812975    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.645

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390167     2     2    core     -
          Al     1  13   2  s  1/2      -6.742124     2     4    core     -
          Al     1  13   2  p  1/2      -3.986336
          Al     1  13   2  p  3/2      -3.953988     6    10    core     -

          Ti     2  22   1  s  1/2    -355.646637     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148954     2     4    core     -
          Ti     2  22   2  p  1/2     -31.705888
          Ti     2  22   2  p  3/2     -31.282817     6    10    core     -
          Ti     2  22   3  s  1/2      -3.377410     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693021
          Ti     2  22   3  p  3/2      -1.644850     6    18    core     -

          V      3  23   1  s  1/2    -392.059611     2     2    core     -
          V      3  23   2  s  1/2     -43.004989     2     4    core     -
          V      3  23   2  p  1/2     -36.130706
          V      3  23   2  p  3/2     -35.610318     6    10    core     -
          V      3  23   3  s  1/2      -3.940280     2    12    core     -
          V      3  23   3  p  1/2      -2.083640
          V      3  23   3  p  3/2      -2.022116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.249518     2     2    core     -
          Cr     4  24   2  s  1/2     -48.077333     2     4    core     -
          Cr     4  24   2  p  1/2     -40.767993
          Cr     4  24   2  p  3/2     -40.134211     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492884     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462175
          Cr     4  24   3  p  3/2      -2.385310     6    18    core     -

          Al     5  13   1  s  1/2    -109.399023     2     2    core     -
          Al     5  13   2  s  1/2      -6.749044     2     4    core     -
          Al     5  13   2  p  1/2      -3.993327
          Al     5  13   2  p  3/2      -3.960969     6    10    core     -

          Ti     6  22   1  s  1/2    -355.653166     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156288     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713136
          Ti     6  22   2  p  3/2     -31.290069     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383014     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698154
          Ti     6  22   3  p  3/2      -1.649935     6    18    core     -

          V      7  23   1  s  1/2    -392.065398     2     2    core     -
          V      7  23   2  s  1/2     -43.011356     2     4    core     -
          V      7  23   2  p  1/2     -36.137000
          V      7  23   2  p  3/2     -35.616617     6    10    core     -
          V      7  23   3  s  1/2      -3.945798     2    12    core     -
          V      7  23   3  p  1/2      -2.088837
          V      7  23   3  p  3/2      -2.027276     6    18    core     -

          Cr     8  24   1  s  1/2    -430.252509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.080527     2     4    core     -
          Cr     8  24   2  p  1/2     -40.771146
          Cr     8  24   2  p  3/2     -40.137367     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496201     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465327
          Cr     8  24   3  p  3/2      -2.388443     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39020144      -345273.942    -0.997
   1   1s1/2  1/2  -1   2    -109.39013222       345274.052     0.997
                                                      0.110    -0.000

   1   2s1/2 -1/2  -1  12      -6.74216567       -23346.990    -1.000
   1   2s1/2  1/2  -1   3      -6.74208331        23346.976     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.95403722        -3546.386    -1.000
   1   2p3/2 -1/2  -2   4      -3.95400408        -1185.177    -0.330
   1   2p1/2 -1/2   1   5      -3.98631977        -6006.421     0.330
   1   2p3/2  1/2  -2   3      -3.95397100         1179.110     0.336
   1   2p1/2  1/2   1   3      -3.98635283         6012.477    -0.336
   1   2p3/2  3/2  -2   3      -3.95393799         3546.397     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.096
                                      (S)             0.096
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.64664243     -1761363.758    -0.992
   2   1s1/2  1/2  -1   2    -355.64663101      1761363.735     0.992
                                                     -0.022     0.000

   2   2s1/2 -1/2  -1   8     -38.14907740      -154146.070    -0.999
   2   2s1/2  1/2  -1   3     -38.14882982       154147.361     0.999
                                                      1.291    -0.000

   2   2p3/2 -3/2  -2  10     -31.28291576       -25850.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.28284975        -8620.158    -0.332
   2   2p1/2 -1/2   1   5     -31.70585570       -45071.527     0.332
   2   2p3/2  1/2  -2   3     -31.28278376         8613.403     0.333
   2   2p1/2  1/2   1   3     -31.70592046        45078.058    -0.332
   2   2p3/2  3/2  -2   3     -31.28271779        25850.444     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37777211       -21239.879    -1.000
   2   3s1/2  1/2  -1   3      -3.37704814        21239.757     1.000
                                                     -0.122     0.000

   2   3p3/2 -3/2  -2  14      -1.64520919        -2970.122    -1.000
   2   3p3/2 -1/2  -2   4      -1.64496725        -1002.745    -0.320
   2   3p1/2 -1/2   1   5      -1.69290358        -5180.868     0.320
   2   3p3/2  1/2  -2   3      -1.64472772          977.865     0.346
   2   3p1/2  1/2   1   3      -1.69314336         5205.776    -0.346
   2   3p3/2  3/2  -2   3      -1.64449055         2970.087     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.138
                                      (S)             1.147
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000537

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05962239     -2023743.525    -0.991
   3   1s1/2  1/2  -1   2    -392.05959965      2023743.608     0.991
                                                      0.084    -0.000

   3   2s1/2 -1/2  -1   7     -43.00530830      -180178.387    -0.998
   3   2s1/2  1/2  -1   3     -43.00466946       180181.787     0.998
                                                      3.400    -0.000

   3   2p3/2 -3/2  -2   9     -35.61057233       -30280.810    -0.998
   3   2p3/2 -1/2  -2   3     -35.61040259       -10101.984    -0.332
   3   2p1/2 -1/2   1   5     -36.13062259       -53014.164     0.331
   3   2p3/2  1/2  -2   3     -35.61023295        10085.438     0.334
   3   2p1/2  1/2   1   3     -36.13078887        53030.128    -0.333
   3   2p3/2  3/2  -2   3     -35.61006341        30281.385     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.94111640       -25412.731    -1.000
   3   3s1/2  1/2  -1   3      -3.93944395        25411.821     1.000
                                                     -0.910     0.000

   3   3p3/2 -3/2  -2  14      -2.02293856        -3604.233    -1.000
   3   3p3/2 -1/2  -2   4      -2.02238035        -1229.518    -0.309
   3   3p1/2 -1/2   1   5      -2.08337460        -6302.400     0.309
   3   3p3/2  1/2  -2   4      -2.02183221         1175.346     0.357
   3   3p1/2  1/2   1   4      -2.08392409         6356.775    -0.357
   3   3p3/2  3/2  -2   3      -2.02129359         3604.025     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.560
                                      (S)             2.574
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000505

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24948075     -2312183.011    -0.990
   4   1s1/2  1/2  -1   2    -430.24955512      2312180.968     0.990
                                                     -2.043     0.000

   4   2s1/2 -1/2  -1   7     -48.07149865      -209186.236    -0.998
   4   2s1/2  1/2  -1   3     -48.08316754       209121.476     0.998
                                                    -64.760     0.000

   4   2p3/2 -3/2  -2   9     -40.12963573       -35201.540    -0.998
   4   2p3/2 -1/2  -2   4     -40.13265747       -11593.008    -0.345
   4   2p1/2 -1/2   1   5     -40.76951360       -62033.137     0.344
   4   2p3/2  1/2  -2   3     -40.13570747        11877.067     0.320
   4   2p1/2  1/2   1   3     -40.76653079        61760.181    -0.319
   4   2p3/2  3/2  -2   3     -40.13878654        35190.602     0.998
                                                      0.165     0.000

   4   3s1/2 -1/2  -1  11      -4.47907664       -29970.084    -1.000
   4   3s1/2  1/2  -1   3      -4.50669272        29996.729     1.000
                                                     26.645    -0.000

   4   3p3/2 -3/2  -2  14      -2.37186635        -4289.607    -1.000
   4   3p3/2 -1/2  -2   4      -2.37899001        -1193.728    -0.587
   4   3p1/2 -1/2   1   5      -2.46851576        -7816.996     0.587
   4   3p3/2  1/2  -2   4      -2.38749416         2072.799    -0.018
   4   3p1/2  1/2   1   4      -2.45997302         6931.913     0.018
   4   3p3/2  3/2  -2   3      -2.39875512         4295.636     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -39.975
                                      (S)           -40.158
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002890

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39905698      -345275.020    -0.997
   5   1s1/2  1/2  -1   2    -109.39898846       345275.123     0.997
                                                      0.103    -0.000

   5   2s1/2 -1/2  -1  12      -6.74908451       -23351.076    -1.000
   5   2s1/2  1/2  -1   3      -6.74900361        23351.060     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96101753        -3547.358    -1.000
   5   2p3/2 -1/2  -2   4      -3.96098503        -1185.441    -0.331
   5   2p1/2 -1/2   1   5      -3.99331089        -6008.111     0.330
   5   2p3/2  1/2  -2   3      -3.96095260         1179.493     0.336
   5   2p1/2  1/2   1   3      -3.99334331         6014.049    -0.336
   5   2p3/2  3/2  -2   3      -3.96092024         3547.369     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65317266     -1761362.849    -0.992
   6   1s1/2  1/2  -1   2    -355.65316015      1761362.842     0.992
                                                     -0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15643235      -154145.281    -0.999
   6   2s1/2  1/2  -1   3     -38.15614297       154146.795     0.999
                                                      1.514    -0.000

   6   2p3/2 -3/2  -2  10     -31.29018506       -25849.963    -0.998
   6   2p3/2 -1/2  -2   3     -31.29010781        -8620.653    -0.332
   6   2p1/2 -1/2   1   5     -31.71309796       -45070.543     0.331
   6   2p3/2  1/2  -2   3     -31.29003059         8612.748     0.333
   6   2p1/2  1/2   1   3     -31.71317375        45078.187    -0.332
   6   2p3/2  3/2  -2   3     -31.28995339        25850.222     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38343887       -21250.014    -1.000
   6   3s1/2  1/2  -1   3      -3.38259007        21249.875     1.000
                                                     -0.139     0.000

   6   3p3/2 -3/2  -2  15      -1.65035666        -2972.449    -1.000
   6   3p3/2 -1/2  -2   4      -1.65007244        -1005.766    -0.318
   6   3p1/2 -1/2   1   5      -1.69801619        -5182.582     0.317
   6   3p3/2  1/2  -2   3      -1.64979156          976.595     0.349
   6   3p1/2  1/2   1   3      -1.69829737         5211.786    -0.348
   6   3p3/2  3/2  -2   3      -1.64951390         2972.409     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.358
                                      (S)             1.368
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000609

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06540969     -2023742.965    -0.991
   7   1s1/2  1/2  -1   2    -392.06538640      2023743.064     0.991
                                                      0.099    -0.000

   7   2s1/2 -1/2  -1   7     -43.01171054      -180177.331    -0.998
   7   2s1/2  1/2  -1   3     -43.01100204       180181.111     0.998
                                                      3.780    -0.000

   7   2p3/2 -3/2  -2   9     -35.61689904       -30280.544    -0.998
   7   2p3/2 -1/2  -2   3     -35.61671091       -10102.805    -0.332
   7   2p1/2 -1/2   1   5     -36.13690821       -53012.889     0.331
   7   2p3/2  1/2  -2   3     -35.61652291        10084.467     0.334
   7   2p1/2  1/2   1   3     -36.13709247        53030.578    -0.333
   7   2p3/2  3/2  -2   3     -35.61633505        30281.184     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94672433       -25420.093    -1.000
   7   3s1/2  1/2  -1   3      -3.94487132        25419.069     1.000
                                                     -1.024     0.000

   7   3p3/2 -3/2  -2  14      -2.02818731        -3606.038    -1.000
   7   3p3/2 -1/2  -2   4      -2.02756792        -1233.264    -0.307
   7   3p1/2 -1/2   1   5      -2.08854428        -6302.279     0.306
   7   3p3/2  1/2  -2   4      -2.02696089         1173.270     0.359
   7   3p1/2  1/2   1   4      -2.08915282         6362.503    -0.359
   7   3p3/2  3/2  -2   3      -2.02636551         3605.802     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.840
                                      (S)             2.855
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000528

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25246878     -2312183.147    -0.990
   8   1s1/2  1/2  -1   2    -430.25254833      2312181.016     0.990
                                                     -2.131     0.000

   8   2s1/2 -1/2  -1   7     -48.07444759      -209186.755    -0.998
   8   2s1/2  1/2  -1   3     -48.08660831       209119.293     0.998
                                                    -67.462     0.000

   8   2p3/2 -3/2  -2   9     -40.13259844       -35201.608    -0.998
   8   2p3/2 -1/2  -2   4     -40.13574654       -11587.215    -0.346
   8   2p1/2 -1/2   1   5     -40.77273192       -62038.369     0.345
   8   2p3/2  1/2  -2   3     -40.13892533        11883.274     0.319
   8   2p1/2  1/2   1   3     -40.76962313        61753.877    -0.318
   8   2p3/2  3/2  -2   3     -40.14213572        35190.214     0.998
                                                      0.172     0.000

   8   3s1/2 -1/2  -1  11      -4.48181763       -29972.455    -1.000
   8   3s1/2  1/2  -1   3      -4.51058405        30000.191     1.000
                                                     27.736    -0.000

   8   3p3/2 -3/2  -2  14      -2.37443848        -4290.327    -1.000
   8   3p3/2 -1/2  -2   4      -2.38179168        -1190.528    -0.595
   8   3p1/2 -1/2   1   5      -2.47200030        -7822.010     0.595
   8   3p3/2  1/2  -2   4      -2.39061311         2108.449    -0.034
   8   3p1/2  1/2   1   4      -2.46313872         6897.831     0.034
   8   3p3/2  3/2  -2   3      -2.40244944         4296.601     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -41.668
                                      (S)           -41.856
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002846


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318380322
                  INT       -0.0318380322     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003883208
                  INT       -0.0003883208     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055549
                  INT        0.0000055549     RAT   1.0000000000
 IT   2  charge   DNS       -0.0378409056
                  INT       -0.0378409056     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009491238
                  INT       -0.0009491238     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002112001
                  INT       -0.0002112001     RAT   1.0000000000
 IT   3  charge   DNS       -0.0171520869
                  INT       -0.0171520869     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029760562
                  INT       -0.0029760562     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001096132
                  INT       -0.0001096132     RAT   1.0000000000
 IT   4  charge   DNS        0.0029525709
                  INT        0.0029525709     RAT   1.0000000000
 IT   4  spin     DNS        0.0018634243
                  INT        0.0018634243     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000402067
                  INT       -0.0000402067     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321714249
                  INT       -0.0321714249     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003096692
                  INT       -0.0003096692     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000011195
                  INT       -0.0000011195     RAT   1.0000000000
 IT   6  charge   DNS       -0.0433554511
                  INT       -0.0433554511     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015405238
                  INT       -0.0015405238     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001599927
                  INT       -0.0001599927     RAT   1.0000000000
 IT   7  charge   DNS       -0.0279155482
                  INT       -0.0279155482     RAT   1.0000000000
 IT   7  spin     DNS       -0.0036168477
                  INT       -0.0036168477     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000847605
                  INT       -0.0000847605     RAT   1.0000000000
 IT   8  charge   DNS       -0.0076144251
                  INT       -0.0076144251     RAT   1.0000000000
 IT   8  spin     DNS        0.0034752290
                  INT        0.0034752290     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002009962
                  INT       -0.0002009962     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9992366670
 <SCF>:     TOTDOSEF    33.5793452288  TOTDOSEFX   33.5793452288

 <CHRDNS>:  TOTNOS       8.9992366670  DQ          -0.0007633330
 <CHRDNS>:  TOTDOS      33.5793452288  TOTDOSX     33.5793452288


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00076333 els.
 E_F CORRECTION      0.00002273
 NEW FERMI ENERGY    0.69954258


  33 E= 0.6995 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1854   1.0472    0.0016  -0.0017  -0.00000  0.00000    -4.80 s      0.10
  p    1.7365   1.5375   -0.0477  -0.0064   0.00132  0.00001     0.03 ns     0.00
  d    1.7667   0.3380   -0.0204   0.0021  -0.00586 -0.00008    -0.02 cor    0.10
  f    0.3866   0.0604   -0.0112   0.0007  -0.00132  0.00002   -0.01
 sum   4.0751   2.9830   -0.0777  -0.0054  -0.00586 -0.00006    -4.79 v+c   -4.70
 E_band         1.28693822 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2209   0.5616   -0.0031  -0.0017   0.00000  0.00000    -8.46 s      1.15
  p    2.7588   0.6844   -0.1527   0.0002   0.00177 -0.00005    -0.07 ns    -0.01
  d   15.5267   2.5963   -0.4347  -0.0195   0.02174 -0.00101    -0.16 cor    1.14
  f    0.4114   0.0671   -0.0120   0.0007  -0.00127  0.00002   -0.01
 sum  18.9179   3.9094   -0.6024  -0.0203   0.02224 -0.00105    -8.69 v+c   -7.55
 E_band         2.20054321 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2170   0.6033   -0.0024  -0.0020   0.00000  0.00000    -9.69 s      2.57
  p    2.6128   0.7478   -0.1429  -0.0010   0.00190 -0.00004    -0.03 ns    -0.01
  d   18.6847   3.5862   -0.3289  -0.0441   0.03491 -0.00026     0.07 cor    2.56
  f    0.3951   0.0639   -0.0115   0.0007  -0.00124  0.00002   -0.01
 sum  21.9095   5.0012   -0.4858  -0.0464   0.03557 -0.00028    -9.66 v+c   -7.10
 E_band         2.85045417 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   0.6350   -0.0034   0.0025   0.00000 -0.00000    16.16 s    -40.16
  p    2.5685   0.7865   -0.1528   0.0057   0.00221 -0.00009    -0.16 ns     0.18
  d   19.7113   4.5967   -1.2318   0.2904   0.16351 -0.00344    -2.50 cor  -39.97
  f    0.3800   0.0610   -0.0101   0.0008  -0.00117  0.00002   -0.01
 sum  22.8780   6.0791   -1.3980   0.2994   0.16454 -0.00351    13.49 v+c  -26.48
 E_band         3.49190797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2178   1.0454    0.0024  -0.0018  -0.00000  0.00000    -4.95 s      0.09
  p    1.7083   1.5426   -0.0438  -0.0063   0.00117  0.00001     0.03 ns     0.00
  d    1.9142   0.3517   -0.0371   0.0024  -0.00668 -0.00012    -0.02 cor    0.09
  f    0.3819   0.0613   -0.0136   0.0008  -0.00142  0.00001   -0.01
 sum   4.2223   3.0011   -0.0922  -0.0050  -0.00693 -0.00010    -4.95 v+c   -4.86
 E_band         1.28223410 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2360   0.5581   -0.0029  -0.0017   0.00000  0.00000    -8.09 s      1.37
  p    2.5780   0.7025   -0.1387  -0.0001   0.00166 -0.00004    -0.05 ns    -0.01
  d   14.1348   2.5946   -0.4145  -0.0225   0.01930 -0.00085    -0.12 cor    1.36
  f    0.4127   0.0677   -0.0146   0.0008  -0.00145  0.00001   -0.01
 sum  17.3615   3.9229   -0.5707  -0.0235   0.01951 -0.00088    -8.27 v+c   -6.91
 E_band         2.18694021 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2345   0.5992   -0.0022  -0.0019   0.00000  0.00000    -9.42 s      2.85
  p    2.4534   0.7637   -0.1288  -0.0012   0.00171 -0.00003    -0.02 ns    -0.02
  d   18.3042   3.5873   -0.2958  -0.0484   0.02607 -0.00017     0.10 cor    2.84
  f    0.3959   0.0645   -0.0141   0.0007  -0.00141  0.00001   -0.01
 sum  21.3879   5.0148   -0.4410  -0.0508   0.02637 -0.00019    -9.35 v+c   -6.51
 E_band         2.83516395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2377   0.6297   -0.0031   0.0027   0.00000 -0.00000    17.29 s    -41.86
  p    2.4230   0.7998   -0.1381   0.0058   0.00198 -0.00008    -0.15 ns     0.19
  d   20.8755   4.5983   -0.7194   0.3220   0.16816 -0.00422    -2.95 cor  -41.67
  f    0.3804   0.0616   -0.0126   0.0009  -0.00133  0.00001   -0.01
 sum  23.9167   6.0894   -0.8731   0.3314   0.16881 -0.00429    14.18 v+c  -27.49
 E_band         3.47873453 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5793   9.0000             0.1195           -0.00258
 E_band         4.90276398 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.983025437809053     
 <SCF>:   QEL    21.909365187827387     
 <SCF>:   QEL    23.001157096813735     
 <SCF>:   QEL    24.079092662159070     
 <SCF>:   QEL    13.001092318796893     
 <SCF>:   QEL    21.922927338960996     
 <SCF>:   QEL    23.014768178529678     
 <SCF>:   QEL    24.089401947943934     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98303  -0.01697  -0.00000    1  -0.00323   0.00227
       2   721  22  21.90937  -0.09063   0.00000    1  -0.00323   0.00227
       3   721  23  23.00116   0.00116   0.00000    1  -0.00323   0.00227
       4   721  24  24.07909   0.07909   0.00000    1  -0.00323   0.00227
       5   721  13  13.00109   0.00109  -0.00000    2   0.00323  -0.00227
       6   721  22  21.92293  -0.07707   0.00000    2   0.00323  -0.00227
       7   721  23  23.01477   0.01477  -0.00000    2   0.00323  -0.00227
       8   721  24  24.08940   0.08940  -0.00000    2   0.00323  -0.00227

     total energy       -3090.29812977

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750946
 *******************************************************************************

     rms-error for type  1:  V =  3.3545D-02     B =  7.2766D-04
     rms-error for type  2:  V =  1.8773D-02     B =  1.8409D-03
     rms-error for type  3:  V =  1.2495D-02     B =  3.5408D-03
     rms-error for type  4:  V =  2.9831D-02     B =  2.0783D-02
     rms-error for type  5:  V =  4.8266D-02     B =  6.9036D-04
     rms-error for type  6:  V =  1.2996D-02     B =  2.0820D-03
     rms-error for type  7:  V =  7.3993D-03     B =  3.8429D-03
     rms-error for type  8:  V =  6.1860D-02     B =  1.8743D-02
     iter.  13     average:  V =  6.1860D-02     B =  2.0783D-02

     execution time for last iteration        11.196 sec


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


 *******************************************************************************
  13 ERR 0.619E-01 0.208E-01 EF  0.69954  0.00002 D  33.579 M   0.1195  -0.0026
     ETOT      -3090.29812977    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.646

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.392483     2     2    core     -
          Al     1  13   2  s  1/2      -6.747737     2     4    core     -
          Al     1  13   2  p  1/2      -3.991594
          Al     1  13   2  p  3/2      -3.959250     6    10    core     -

          Ti     2  22   1  s  1/2    -355.642506     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148465     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704947
          Ti     2  22   2  p  3/2     -31.281905     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378817     2    12    core     -
          Ti     2  22   3  p  1/2      -1.694321
          Ti     2  22   3  p  3/2      -1.646146     6    18    core     -

          V      3  23   1  s  1/2    -392.052428     2     2    core     -
          V      3  23   2  s  1/2     -43.002240     2     4    core     -
          V      3  23   2  p  1/2     -36.127373
          V      3  23   2  p  3/2     -35.607026     6    10    core     -
          V      3  23   3  s  1/2      -3.941151     2    12    core     -
          V      3  23   3  p  1/2      -2.084493
          V      3  23   3  p  3/2      -2.022980     6    18    core     -

          Cr     4  24   1  s  1/2    -430.231725     2     2    core     -
          Cr     4  24   2  s  1/2     -48.067788     2     4    core     -
          Cr     4  24   2  p  1/2     -40.757314
          Cr     4  24   2  p  3/2     -40.123619     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493269     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462639
          Cr     4  24   3  p  3/2      -2.385826     6    18    core     -

          Al     5  13   1  s  1/2    -109.399096     2     2    core     -
          Al     5  13   2  s  1/2      -6.752768     2     4    core     -
          Al     5  13   2  p  1/2      -3.996676
          Al     5  13   2  p  3/2      -3.964324     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648480     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155206     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711602
          Ti     6  22   2  p  3/2     -31.288564     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384067     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699132
          Ti     6  22   3  p  3/2      -1.650914     6    18    core     -

          V      7  23   1  s  1/2    -392.057951     2     2    core     -
          V      7  23   2  s  1/2     -43.008214     2     4    core     -
          V      7  23   2  p  1/2     -36.133287
          V      7  23   2  p  3/2     -35.612944     6    10    core     -
          V      7  23   3  s  1/2      -3.946394     2    12    core     -
          V      7  23   3  p  1/2      -2.089440
          V      7  23   3  p  3/2      -2.027894     6    18    core     -

          Cr     8  24   1  s  1/2    -430.234917     2     2    core     -
          Cr     8  24   2  s  1/2     -48.071006     2     4    core     -
          Cr     8  24   2  p  1/2     -40.760512
          Cr     8  24   2  p  3/2     -40.126819     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496557     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465775
          Cr     8  24   3  p  3/2      -2.388945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39252016      -345273.189    -0.997
   1   1s1/2  1/2  -1   2    -109.39244498       345273.310     0.997
                                                      0.121    -0.000

   1   2s1/2 -1/2  -1  12      -6.74778208       -23345.584    -1.000
   1   2s1/2  1/2  -1   3      -6.74769278        23345.570     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.95930433        -3545.980    -1.000
   1   2p3/2 -1/2  -2   4      -3.95926832        -1185.306    -0.330
   1   2p1/2 -1/2   1   5      -3.99157660        -6005.458     0.330
   1   2p3/2  1/2  -2   3      -3.95923239         1178.716     0.336
   1   2p1/2  1/2   1   3      -3.99161252         6012.036    -0.336
   1   2p3/2  3/2  -2   3      -3.95919654         3545.993     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (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    -355.64251194     -1761359.782    -0.992
   2   1s1/2  1/2  -1   2    -355.64250097      1761359.756     0.992
                                                     -0.026     0.000

   2   2s1/2 -1/2  -1   8     -38.14861103      -154139.400    -0.999
   2   2s1/2  1/2  -1   3     -38.14831898       154140.937     0.999
                                                      1.536    -0.000

   2   2p3/2 -3/2  -2  10     -31.28202112       -25848.626    -0.998
   2   2p3/2 -1/2  -2   3     -31.28194351        -8620.227    -0.332
   2   2p1/2 -1/2   1   5     -31.70490898       -45068.217     0.331
   2   2p3/2  1/2  -2   3     -31.28186592         8612.285     0.333
   2   2p1/2  1/2   1   3     -31.70498510        45075.893    -0.332
   2   2p3/2  3/2  -2   3     -31.28178836        25848.889     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37924385       -21240.274    -1.000
   2   3s1/2  1/2  -1   3      -3.37838964        21240.126     1.000
                                                     -0.148     0.000

   2   3p3/2 -3/2  -2  14      -1.64656965        -2970.379    -1.000
   2   3p3/2 -1/2  -2   4      -1.64628378        -1005.167    -0.317
   2   3p1/2 -1/2   1   5      -1.69418300        -5178.926     0.317
   2   3p3/2  1/2  -2   3      -1.64600129          975.822     0.349
   2   3p1/2  1/2   1   3      -1.69446581         5208.306    -0.349
   2   3p3/2  3/2  -2   3      -1.64572205         2970.336     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.352
                                      (S)             1.362
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000630

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05244009     -2023738.579    -0.991
   3   1s1/2  1/2  -1   2    -392.05241674      2023738.676     0.991
                                                      0.097    -0.000

   3   2s1/2 -1/2  -1   7     -43.00262772      -180168.782    -0.998
   3   2s1/2  1/2  -1   3     -43.00185223       180172.932     0.998
                                                      4.150    -0.000

   3   2p3/2 -3/2  -2   9     -35.60733444       -30278.622    -0.998
   3   2p3/2 -1/2  -2   3     -35.60712883       -10103.028    -0.332
   3   2p1/2 -1/2   1   5     -36.12727273       -53008.784     0.331
   3   2p3/2  1/2  -2   3     -35.60692338        10082.989     0.334
   3   2p1/2  1/2   1   3     -36.12747408        53028.111    -0.333
   3   2p3/2  3/2  -2   3     -35.60671808        30279.325     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.94216304       -25408.993    -1.000
   3   3s1/2  1/2  -1   3      -3.94013914        25407.850     1.000
                                                     -1.144     0.000

   3   3p3/2 -3/2  -2  14      -2.02397480        -3603.646    -1.000
   3   3p3/2 -1/2  -2   4      -2.02329735        -1235.470    -0.304
   3   3p1/2 -1/2   1   5      -2.08417481        -6295.107     0.304
   3   3p3/2  1/2  -2   4      -2.02263468         1169.959     0.362
   3   3p1/2  1/2   1   4      -2.08483916         6360.874    -0.361
   3   3p3/2  3/2  -2   3      -2.02198587         3603.383     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.086
                                      (S)             3.103
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000602

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23169873     -2312172.258    -0.990
   4   1s1/2  1/2  -1   2    -430.23175203      2312170.406     0.990
                                                     -1.852     0.000

   4   2s1/2 -1/2  -1   7     -48.06238075      -209163.388    -0.998
   4   2s1/2  1/2  -1   3     -48.07319521       209103.225     0.998
                                                    -60.163     0.000

   4   2p3/2 -3/2  -2   9     -40.11938250       -35196.735    -0.998
   4   2p3/2 -1/2  -2   4     -40.12218283       -11601.607    -0.344
   4   2p1/2 -1/2   1   5     -40.75871980       -62015.781     0.343
   4   2p3/2  1/2  -2   3     -40.12500743        11864.667     0.321
   4   2p1/2  1/2   1   3     -40.75595765        61763.035    -0.320
   4   2p3/2  3/2  -2   3     -40.12785694        35186.575     0.998
                                                      0.154     0.000

   4   3s1/2 -1/2  -1  11      -4.48050915       -29955.333    -1.000
   4   3s1/2  1/2  -1   3      -4.50603024        29980.614     1.000
                                                     25.280    -0.000

   4   3p3/2 -3/2  -2  14      -2.37341167        -4286.963    -1.000
   4   3p3/2 -1/2  -2   4      -2.38010204        -1200.238    -0.572
   4   3p1/2 -1/2   1   5      -2.46838345        -7804.413     0.571
   4   3p3/2  1/2  -2   4      -2.38801372         2008.444     0.010
   4   3p1/2  1/2   1   4      -2.46043523         6990.504    -0.010
   4   3p3/2  3/2  -2   3      -2.39824266         4292.679     1.000
                                                      0.013    -0.000

  ---------------------------------------------------------
                                                    -36.568
                                      (S)           -36.734
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002660

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39913362      -345274.084    -0.997
   5   1s1/2  1/2  -1   2    -109.39905918       345274.198     0.997
                                                      0.114    -0.000

   5   2s1/2 -1/2  -1  12      -6.75281199       -23349.068    -1.000
   5   2s1/2  1/2  -1   3      -6.75272424        23349.051     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96437691        -3546.810    -1.000
   5   2p3/2 -1/2  -2   4      -3.96434159        -1185.519    -0.330
   5   2p1/2 -1/2   1   5      -3.99665869        -6006.913     0.330
   5   2p3/2  1/2  -2   3      -3.96430635         1179.055     0.336
   5   2p1/2  1/2   1   3      -3.99669392         6013.366    -0.336
   5   2p3/2  3/2  -2   3      -3.96427119         3546.822     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64848569     -1761358.998    -0.992
   6   1s1/2  1/2  -1   2    -355.64847353      1761358.989     0.992
                                                     -0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15537543      -154138.533    -0.999
   6   2s1/2  1/2  -1   3     -38.15503669       154140.318     0.999
                                                      1.785    -0.000

   6   2p3/2 -3/2  -2  10     -31.28869964       -25848.359    -0.998
   6   2p3/2 -1/2  -2   3     -31.28860947        -8620.788    -0.332
   6   2p1/2 -1/2   1   5     -31.71155781       -45067.162     0.331
   6   2p3/2  1/2  -2   3     -31.28851934         8611.562     0.333
   6   2p1/2  1/2   1   3     -31.71164624        45076.080    -0.332
   6   2p3/2  3/2  -2   3     -31.28842925        25848.664     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38456349       -21249.441    -1.000
   6   3s1/2  1/2  -1   3      -3.38357057        21249.269     1.000
                                                     -0.172     0.000

   6   3p3/2 -3/2  -2  14      -1.65140640        -2972.488    -1.000
   6   3p3/2 -1/2  -2   4      -1.65107343        -1008.382    -0.315
   6   3p1/2 -1/2   1   5      -1.69897238        -5179.998     0.315
   6   3p3/2  1/2  -2   3      -1.65074503          974.273     0.351
   6   3p1/2  1/2   1   3      -1.69930114         5214.149    -0.351
   6   3p3/2  3/2  -2   3      -1.65042102         2972.438     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.593
                                      (S)             1.604
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000709

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.05796317     -2023738.251    -0.991
   7   1s1/2  1/2  -1   2    -392.05793918      2023738.366     0.991
                                                      0.115    -0.000

   7   2s1/2 -1/2  -1   7     -43.00864228      -180167.853    -0.998
   7   2s1/2  1/2  -1   3     -43.00778525       180172.447     0.998
                                                      4.595    -0.000

   7   2p3/2 -3/2  -2   9     -35.61328435       -30278.396    -0.998
   7   2p3/2 -1/2  -2   3     -35.61305721       -10104.017    -0.332
   7   2p1/2 -1/2   1   5     -36.13317622       -53007.439     0.331
   7   2p3/2  1/2  -2   3     -35.61283027        10081.882     0.334
   7   2p1/2  1/2   1   3     -36.13339861        53028.786    -0.333
   7   2p3/2  3/2  -2   3     -35.61260352        30279.174     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.94751118       -25415.562    -1.000
   7   3s1/2  1/2  -1   3      -3.94527669        25414.279     1.000
                                                     -1.283     0.000

   7   3p3/2 -3/2  -2  14      -2.02899165        -3605.268    -1.000
   7   3p3/2 -1/2  -2   4      -2.02824234        -1239.734    -0.301
   7   3p1/2 -1/2   1   5      -2.08909077        -6294.087     0.301
   7   3p3/2  1/2  -2   4      -2.02751108         1167.436     0.364
   7   3p1/2  1/2   1   4      -2.08982392         6366.674    -0.364
   7   3p3/2  3/2  -2   3      -2.02679663         3604.972     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.409
                                      (S)             3.427
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000628

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23488678     -2312172.686    -0.990
   8   1s1/2  1/2  -1   2    -430.23494625      2312170.724     0.990
                                                     -1.962     0.000

   8   2s1/2 -1/2  -1   7     -48.06528606      -209164.636    -0.998
   8   2s1/2  1/2  -1   3     -48.07672735       209101.023     0.998
                                                    -63.612     0.000

   8   2p3/2 -3/2  -2   9     -40.12233595       -35196.949    -0.998
   8   2p3/2 -1/2  -2   4     -40.12529748       -11594.247    -0.345
   8   2p1/2 -1/2   1   5     -40.76200120       -62022.687     0.344
   8   2p3/2  1/2  -2   3     -40.12828616        11872.594     0.320
   8   2p1/2  1/2   1   3     -40.75907854        61755.246    -0.319
   8   2p3/2  3/2  -2   3     -40.13130275        35186.205     0.998
                                                      0.162     0.000

   8   3s1/2 -1/2  -1  11      -4.48306360       -29957.231    -1.000
   8   3s1/2  1/2  -1   3      -4.51005154        29983.922     1.000
                                                     26.691    -0.000

   8   3p3/2 -3/2  -2  14      -2.37581509        -4287.568    -1.000
   8   3p3/2 -1/2  -2   4      -2.38280770        -1195.214    -0.582
   8   3p1/2 -1/2   1   5      -2.47193304        -7811.129     0.582
   8   3p3/2  1/2  -2   4      -2.39113222         2052.582    -0.010
   8   3p1/2  1/2   1   4      -2.46356998         6947.739     0.010
   8   3p3/2  3/2  -2   3      -2.40207591         4293.601     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -38.710
                                      (S)           -38.884
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002658


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318986038
                  INT       -0.0318986038     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003621500
                  INT       -0.0003621500     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000041197
                  INT        0.0000041197     RAT   1.0000000000
 IT   2  charge   DNS       -0.0373916694
                  INT       -0.0373916694     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010092371
                  INT       -0.0010092371     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001904311
                  INT       -0.0001904311     RAT   1.0000000000
 IT   3  charge   DNS       -0.0168696905
                  INT       -0.0168696905     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029387054
                  INT       -0.0029387054     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000889973
                  INT       -0.0000889973     RAT   1.0000000000
 IT   4  charge   DNS        0.0030141979
                  INT        0.0030141979     RAT   1.0000000000
 IT   4  spin     DNS        0.0015334176
                  INT        0.0015334176     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000230439
                  INT       -0.0000230439     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322009893
                  INT       -0.0322009893     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002924713
                  INT       -0.0002924713     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000022783
                  INT       -0.0000022783     RAT   1.0000000000
 IT   6  charge   DNS       -0.0431340983
                  INT       -0.0431340983     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015272706
                  INT       -0.0015272706     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001431440
                  INT       -0.0001431440     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278301979
                  INT       -0.0278301979     RAT   1.0000000000
 IT   7  spin     DNS       -0.0034732574
                  INT       -0.0034732574     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000687078
                  INT       -0.0000687078     RAT   1.0000000000
 IT   8  charge   DNS       -0.0076029895
                  INT       -0.0076029895     RAT   1.0000000000
 IT   8  spin     DNS        0.0032236898
                  INT        0.0032236898     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001766430
                  INT       -0.0001766430     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0228084107
 <SCF>:     TOTDOSEF    33.3743596529  TOTDOSEFX   33.3743596529

 <CHRDNS>:  TOTNOS       9.0228084107  DQ           0.0228084107
 <CHRDNS>:  TOTDOS      33.3743596529  TOTDOSX     33.3743596529


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.02280841 els.
 E_F CORRECTION     -0.00068341
 NEW FERMI ENERGY    0.69885917


  33 E= 0.6989 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1848   1.0483    0.0017  -0.0016  -0.00000  0.00000    -4.39 s      0.11
  p    1.7198   1.5387   -0.0406  -0.0060   0.00121  0.00001     0.03 ns     0.00
  d    1.7669   0.3378   -0.0183   0.0018  -0.00549 -0.00008    -0.02 cor    0.11
  f    0.3850   0.0604   -0.0100   0.0006  -0.00125  0.00001   -0.01
 sum   4.0565   2.9851   -0.0674  -0.0052  -0.00552 -0.00006    -4.39 v+c   -4.28
 E_band         1.28560519 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6989 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2196   0.5612   -0.0025  -0.0016   0.00000  0.00000    -7.92 s      1.36
  p    2.7335   0.6832   -0.1383  -0.0000   0.00169 -0.00005    -0.06 ns    -0.01
  d   15.4888   2.5986   -0.4001  -0.0196   0.02223 -0.00090    -0.13 cor    1.35
  f    0.4093   0.0670   -0.0106   0.0006  -0.00121  0.00001   -0.01
 sum  18.8512   3.9101   -0.5515  -0.0207   0.02271 -0.00094    -8.12 v+c   -6.77
 E_band         2.19899994 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6989 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2157   0.6030   -0.0019  -0.0019   0.00000  0.00000    -9.31 s      3.10
  p    2.5869   0.7466   -0.1282  -0.0012   0.00179 -0.00004    -0.03 ns    -0.02
  d   18.5683   3.5884   -0.2802  -0.0456   0.03234 -0.00014     0.11 cor    3.09
  f    0.3932   0.0638   -0.0103   0.0006  -0.00118  0.00001   -0.01
 sum  21.7641   5.0018   -0.4207  -0.0481   0.03295 -0.00016    -9.24 v+c   -6.15
 E_band         2.84810497 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6989 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2170   0.6347   -0.0028   0.0022   0.00000 -0.00000    14.67 s    -36.73
  p    2.5427   0.7853   -0.1370   0.0050   0.00207 -0.00008    -0.15 ns     0.17
  d   19.5473   4.5987   -1.0999   0.2677   0.15074 -0.00316    -2.30 cor  -36.57
  f    0.3782   0.0610   -0.0090   0.0007  -0.00111  0.00002   -0.01
 sum  22.6852   6.0797   -1.2487   0.2756   0.15169 -0.00322    12.22 v+c  -24.35
 E_band         3.48899959 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6989 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2176   1.0454    0.0025  -0.0016  -0.00000  0.00000    -4.50 s      0.10
  p    1.6953   1.5409   -0.0375  -0.0058   0.00107  0.00001     0.03 ns     0.00
  d    1.9108   0.3511   -0.0343   0.0020  -0.00616 -0.00011    -0.02 cor    0.10
  f    0.3799   0.0612   -0.0123   0.0007  -0.00133  0.00001   -0.01
 sum   4.2036   2.9987   -0.0817  -0.0048  -0.00641 -0.00009    -4.50 v+c   -4.40
 E_band         1.27971993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6989 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2347   0.5577   -0.0023  -0.0015   0.00000  0.00000    -7.59 s      1.60
  p    2.5527   0.7015   -0.1246  -0.0003   0.00156 -0.00004    -0.04 ns    -0.01
  d   14.0870   2.5947   -0.3700  -0.0223   0.01897 -0.00075    -0.09 cor    1.59
  f    0.4106   0.0676   -0.0132   0.0007  -0.00136  0.00001   -0.01
 sum  17.2849   3.9215   -0.5101  -0.0235   0.01916 -0.00078    -7.73 v+c   -6.14
 E_band         2.18390769 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6989 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2332   0.5989   -0.0017  -0.0018   0.00000  0.00000    -9.08 s      3.43
  p    2.4278   0.7628   -0.1149  -0.0014   0.00159 -0.00003    -0.01 ns    -0.02
  d   18.2052   3.5865   -0.2466  -0.0496   0.02381 -0.00005     0.14 cor    3.41
  f    0.3939   0.0645   -0.0127   0.0006  -0.00132  0.00001   -0.01
 sum  21.2601   5.0127   -0.3759  -0.0522   0.02408 -0.00007    -8.95 v+c   -5.55
 E_band         2.83094015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6989 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2365   0.6295   -0.0025   0.0025   0.00000 -0.00000    16.09 s    -38.88
  p    2.3974   0.7989   -0.1234   0.0052   0.00184 -0.00008    -0.14 ns     0.17
  d   20.7323   4.6010   -0.6354   0.3022   0.15774 -0.00394    -2.75 cor  -38.71
  f    0.3786   0.0616   -0.0113   0.0008  -0.00125  0.00001   -0.01
 sum  23.7448   6.0910   -0.7726   0.3107   0.15834 -0.00400    13.19 v+c  -25.52
 E_band         3.47597083 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.3744   9.0000             0.1076           -0.00232
 E_band         4.89756884 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985080358749650     
 <SCF>:   QEL    21.910078876582748     
 <SCF>:   QEL    23.001804611669925     
 <SCF>:   QEL    24.079659653108205     
 <SCF>:   QEL    12.998665966298868     
 <SCF>:   QEL    21.921465526329388     
 <SCF>:   QEL    23.012704076808770     
 <SCF>:   QEL    24.091000429277766     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98508  -0.01492   0.00000    1  -0.00217   0.00152
       2   721  22  21.91008  -0.08992  -0.00000    1  -0.00217   0.00152
       3   721  23  23.00180   0.00180   0.00000    1  -0.00217   0.00152
       4   721  24  24.07966   0.07966  -0.00000    1  -0.00217   0.00152
       5   721  13  12.99867  -0.00133   0.00000    2   0.00217  -0.00152
       6   721  22  21.92147  -0.07853   0.00000    2   0.00217  -0.00152
       7   721  23  23.01270   0.01270   0.00000    2   0.00217  -0.00152
       8   721  24  24.09100   0.09100  -0.00000    2   0.00217  -0.00152

     total energy       -3090.29823314

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750788
 *******************************************************************************

     rms-error for type  1:  V =  1.9141D-02     B =  4.3866D-04
     rms-error for type  2:  V =  1.5402D-02     B =  1.5066D-03
     rms-error for type  3:  V =  1.0378D-02     B =  2.8395D-03
     rms-error for type  4:  V =  2.6637D-02     B =  1.7878D-02
     rms-error for type  5:  V =  2.5593D-02     B =  4.6706D-04
     rms-error for type  6:  V =  7.8735D-03     B =  1.5924D-03
     rms-error for type  7:  V =  1.3440D-02     B =  2.9985D-03
     rms-error for type  8:  V =  2.6511D-02     B =  1.6051D-02
     iter.  14     average:  V =  2.6637D-02     B =  1.7878D-02

     execution time for last iteration        11.185 sec


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


 *******************************************************************************
  14 ERR 0.266E-01 0.179E-01 EF  0.69886 -0.00068 D  33.374 M   0.1076  -0.0023
     ETOT      -3090.29823314    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.393810     2     2    core     -
          Al     1  13   2  s  1/2      -6.752409     2     4    core     -
          Al     1  13   2  p  1/2      -3.995914
          Al     1  13   2  p  3/2      -3.963575     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636984     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146534     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702562
          Ti     2  22   2  p  3/2     -31.279549     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379326     2    12    core     -
          Ti     2  22   3  p  1/2      -1.694787
          Ti     2  22   3  p  3/2      -1.646615     6    18    core     -

          V      3  23   1  s  1/2    -392.044113     2     2    core     -
          V      3  23   2  s  1/2     -42.998229     2     4    core     -
          V      3  23   2  p  1/2     -36.122786
          V      3  23   2  p  3/2     -35.602480     6    10    core     -
          V      3  23   3  s  1/2      -3.941272     2    12    core     -
          V      3  23   3  p  1/2      -2.084652
          V      3  23   3  p  3/2      -2.023158     6    18    core     -

          Cr     4  24   1  s  1/2    -430.214128     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057850     2     4    core     -
          Cr     4  24   2  p  1/2     -40.746312
          Cr     4  24   2  p  3/2     -40.112701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493186     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462673
          Cr     4  24   3  p  3/2      -2.385916     6    18    core     -

          Al     5  13   1  s  1/2    -109.398446     2     2    core     -
          Al     5  13   2  s  1/2      -6.755744     2     4    core     -
          Al     5  13   2  p  1/2      -3.999283
          Al     5  13   2  p  3/2      -3.966937     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642752     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153001     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708949
          Ti     6  22   2  p  3/2     -31.285940     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384409     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699450
          Ti     6  22   3  p  3/2      -1.651237     6    18    core     -

          V      7  23   1  s  1/2    -392.049758     2     2    core     -
          V      7  23   2  s  1/2     -43.004167     2     4    core     -
          V      7  23   2  p  1/2     -36.128683
          V      7  23   2  p  3/2     -35.608379     6    10    core     -
          V      7  23   3  s  1/2      -3.946445     2    12    core     -
          V      7  23   3  p  1/2      -2.089542
          V      7  23   3  p  3/2      -2.028016     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217735     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061290     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749758
          Cr     8  24   2  p  3/2     -40.116145     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496527     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465864
          Cr     8  24   3  p  3/2      -2.389090     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39385048      -345272.399    -0.997
   1   1s1/2  1/2  -1   2    -109.39377032       345272.530     0.997
                                                      0.131    -0.000

   1   2s1/2 -1/2  -1  12      -6.75245652       -23343.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75236143        23343.894     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.96363212        -3545.515    -1.000
   1   2p3/2 -1/2  -2   4      -3.96359371        -1185.373    -0.330
   1   2p1/2 -1/2   1   5      -3.99589449        -6004.439     0.330
   1   2p3/2  1/2  -2   3      -3.96355539         1178.344     0.336
   1   2p1/2  1/2   1   3      -3.99593279         6011.455    -0.336
   1   2p3/2  3/2  -2   3      -3.96351716         3545.529     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.117
                                      (S)             0.117
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63698965     -1761355.945    -0.992
   2   1s1/2  1/2  -1   2    -355.63697923      1761355.916     0.992
                                                     -0.029     0.000

   2   2s1/2 -1/2  -1   8     -38.14670139      -154132.491    -0.999
   2   2s1/2  1/2  -1   3     -38.14636574       154134.269     0.999
                                                      1.778    -0.000

   2   2p3/2 -3/2  -2  10     -31.27968255       -25847.004    -0.998
   2   2p3/2 -1/2  -2   3     -31.27959355        -8620.276    -0.332
   2   2p1/2 -1/2   1   5     -31.70251842       -45064.877     0.331
   2   2p3/2  1/2  -2   3     -31.27950460         8611.170     0.333
   2   2p1/2  1/2   1   3     -31.70260568        45073.676    -0.332
   2   2p3/2  3/2  -2   3     -31.27941568        25847.308     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37981684       -21238.735    -1.000
   2   3s1/2  1/2  -1   3      -3.37883470        21238.561     1.000
                                                     -0.174     0.000

   2   3p3/2 -3/2  -2  14      -1.64710183        -2970.203    -1.000
   2   3p3/2 -1/2  -2   4      -1.64677265        -1007.422    -0.315
   2   3p1/2 -1/2   1   5      -1.69462853        -5176.269     0.315
   2   3p3/2  1/2  -2   3      -1.64644795          973.689     0.351
   2   3p1/2  1/2   1   3      -1.69495360         5210.044    -0.351
   2   3p3/2  3/2  -2   3      -1.64612754         2970.153     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.562
                                      (S)             1.574
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000724

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04412456     -2023733.888    -0.991
   3   1s1/2  1/2  -1   2    -392.04410089      2023733.999     0.991
                                                      0.110    -0.000

   3   2s1/2 -1/2  -1   7     -42.99868539      -180159.058    -0.998
   3   2s1/2  1/2  -1   3     -42.99777186       180163.967     0.998
                                                      4.909    -0.000

   3   2p3/2 -3/2  -2   9     -35.60284218       -30276.442    -0.998
   3   2p3/2 -1/2  -2   3     -35.60260036       -10104.093    -0.331
   3   2p1/2 -1/2   1   5     -36.12266812       -53003.405     0.331
   3   2p3/2  1/2  -2   3     -35.60235875        10080.528     0.334
   3   2p1/2  1/2   1   3     -36.12290486        53026.128    -0.333
   3   2p3/2  3/2  -2   3     -35.60211737        30277.274     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.94246108       -25403.214    -1.000
   3   3s1/2  1/2  -1   3      -3.94008219        25401.831     1.000
                                                     -1.383     0.000

   3   3p3/2 -3/2  -2  14      -2.02432650        -3602.608    -1.000
   3   3p3/2 -1/2  -2   4      -2.02352774        -1241.428    -0.299
   3   3p1/2 -1/2   1   5      -2.08428132        -6286.880     0.299
   3   3p3/2  1/2  -2   4      -2.02274950         1164.463     0.366
   3   3p1/2  1/2   1   4      -2.08506160         6364.156    -0.366
   3   3p3/2  3/2  -2   3      -2.02199026         3602.289     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.617
                                      (S)             3.636
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000700

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21411199     -2312162.392    -0.990
   4   1s1/2  1/2  -1   2    -430.21414497      2312160.738     0.990
                                                     -1.654     0.000

   4   2s1/2 -1/2  -1   7     -48.05289586      -209141.452    -0.998
   4   2s1/2  1/2  -1   3     -48.06280419       209086.183     0.998
                                                    -55.269     0.000

   4   2p3/2 -3/2  -2   9     -40.10882200       -35192.164    -0.998
   4   2p3/2 -1/2  -2   4     -40.11138742       -11610.927    -0.343
   4   2p1/2 -1/2   1   5     -40.74759746       -61998.269     0.342
   4   2p3/2  1/2  -2   3     -40.11397321        11851.739     0.322
   4   2p1/2  1/2   1   3     -40.74506905        61766.930    -0.321
   4   2p3/2  3/2  -2   3     -40.11657986        35182.831     0.998
                                                      0.141     0.000

   4   3s1/2 -1/2  -1  11      -4.48153314       -29939.593    -1.000
   4   3s1/2  1/2  -1   3      -4.50483975        29963.371     1.000
                                                     23.778    -0.000

   4   3p3/2 -3/2  -2  14      -2.37458826        -4284.081    -1.000
   4   3p3/2 -1/2  -2   4      -2.38080361        -1208.607    -0.555
   4   3p1/2 -1/2   1   5      -2.46780362        -7789.443     0.555
   4   3p3/2  1/2  -2   4      -2.38807546         1942.618     0.040
   4   3p1/2  1/2   1   4      -2.46049749         7050.069    -0.040
   4   3p3/2  3/2  -2   3      -2.39724557         4289.453     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -32.996
                                      (S)           -33.145
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002414

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39848555      -345273.150    -0.997
   5   1s1/2  1/2  -1   2    -109.39840624       345273.274     0.997
                                                      0.124    -0.000

   5   2s1/2 -1/2  -1  12      -6.75579026       -23346.898    -1.000
   5   2s1/2  1/2  -1   3      -6.75569687        23346.882     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96699368        -3546.230    -1.000
   5   2p3/2 -1/2  -2   4      -3.96695602        -1185.542    -0.330
   5   2p1/2 -1/2   1   5      -3.99926453        -6005.705     0.330
   5   2p3/2  1/2  -2   3      -3.96691844         1178.650     0.336
   5   2p1/2  1/2   1   3      -3.99930209         6012.584    -0.336
   5   2p3/2  3/2  -2   3      -3.96688095         3546.243     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    -355.64275794     -1761355.309    -0.992
   6   1s1/2  1/2  -1   2    -355.64274627      1761355.299     0.992
                                                     -0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15319405      -154131.670    -0.999
   6   2s1/2  1/2  -1   3     -38.15280765       154133.718     0.999
                                                      2.048    -0.000

   6   2p3/2 -3/2  -2  10     -31.28609405       -25846.754    -0.998
   6   2p3/2 -1/2  -2   3     -31.28599141        -8620.899    -0.332
   6   2p1/2 -1/2   1   5     -31.70889843       -45063.801     0.331
   6   2p3/2  1/2  -2   3     -31.28588882         8610.398     0.333
   6   2p1/2  1/2   1   3     -31.70899907        45073.948    -0.333
   6   2p3/2  3/2  -2   3     -31.28578629        25847.104     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38497541       -21247.344    -1.000
   6   3s1/2  1/2  -1   3      -3.38384308        21247.140     1.000
                                                     -0.204     0.000

   6   3p3/2 -3/2  -2  15      -1.65179877        -2972.186    -1.000
   6   3p3/2 -1/2  -2   4      -1.65141845        -1010.821    -0.312
   6   3p1/2 -1/2   1   5      -1.69926872        -5176.897     0.312
   6   3p3/2  1/2  -2   3      -1.65104409          971.933     0.354
   6   3p1/2  1/2   1   3      -1.69964350         5215.834    -0.354
   6   3p3/2  3/2  -2   3      -1.65067541         2972.128     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.821
                                      (S)             1.835
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000807

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04976989     -2023733.807    -0.991
   7   1s1/2  1/2  -1   2    -392.04974554      2023733.938     0.991
                                                      0.131    -0.000

   7   2s1/2 -1/2  -1   7     -43.00467002      -180158.394    -0.998
   7   2s1/2  1/2  -1   3     -43.00366394       180163.808     0.998
                                                      5.414    -0.000

   7   2p3/2 -3/2  -2   9     -35.60877808       -30276.280    -0.998
   7   2p3/2 -1/2  -2   3     -35.60851183       -10105.247    -0.331
   7   2p1/2 -1/2   1   5     -36.12855319       -53002.043     0.330
   7   2p3/2  1/2  -2   3     -35.60824585        10079.304     0.334
   7   2p1/2  1/2   1   3     -36.12881382        53027.057    -0.333
   7   2p3/2  3/2  -2   3     -35.60798013        30277.197     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94775401       -25409.493    -1.000
   7   3s1/2  1/2  -1   3      -3.94513680        25407.948     1.000
                                                     -1.546     0.000

   7   3p3/2 -3/2  -2  14      -2.02930084        -3604.159    -1.000
   7   3p3/2 -1/2  -2   4      -2.02842017        -1246.223    -0.295
   7   3p1/2 -1/2   1   5      -2.08913653        -6285.177     0.295
   7   3p3/2  1/2  -2   4      -2.02756439         1161.577     0.370
   7   3p1/2  1/2   1   4      -2.08999459         6370.172    -0.369
   7   3p3/2  3/2  -2   3      -2.02673150         3603.801     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.978
                                      (S)             3.999
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000729

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21771527     -2312163.119    -0.990
   8   1s1/2  1/2  -1   2    -430.21775542      2312161.331     0.990
                                                     -1.788     0.000

   8   2s1/2 -1/2  -1   7     -48.05595202      -209143.552    -0.998
   8   2s1/2  1/2  -1   3     -48.06662897       209084.046     0.998
                                                    -59.506     0.000

   8   2p3/2 -3/2  -2   9     -40.11196492       -35192.543    -0.998
   8   2p3/2 -1/2  -2   4     -40.11472822       -11601.914    -0.344
   8   2p1/2 -1/2   1   5     -40.75114444       -62006.965     0.343
   8   2p3/2  1/2  -2   3     -40.11751516        11861.467     0.321
   8   2p1/2  1/2   1   3     -40.74841927        61757.614    -0.320
   8   2p3/2  3/2  -2   3     -40.12032635        35182.494     0.998
                                                      0.152     0.000

   8   3s1/2 -1/2  -1  11      -4.48397355       -29941.417    -1.000
   8   3s1/2  1/2  -1   3      -4.50907992        29966.942     1.000
                                                     25.525    -0.000

   8   3p3/2 -3/2  -2  14      -2.37688517        -4284.658    -1.000
   8   3p3/2 -1/2  -2   4      -2.38348451        -1201.214    -0.569
   8   3p1/2 -1/2   1   5      -2.47148903        -7798.590     0.568
   8   3p3/2  1/2  -2   4      -2.39127331         1995.015     0.016
   8   3p1/2  1/2   1   4      -2.46366345         6999.030    -0.015
   8   3p3/2  3/2  -2   3      -2.40129591         4290.423     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -35.610
                                      (S)           -35.769
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002458


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318686079
                  INT       -0.0318686079     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003264491
                  INT       -0.0003264491     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000034425
                  INT        0.0000034425     RAT   1.0000000000
 IT   2  charge   DNS       -0.0376573659
                  INT       -0.0376573659     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009854813
                  INT       -0.0009854813     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001708936
                  INT       -0.0001708936     RAT   1.0000000000
 IT   3  charge   DNS       -0.0170184738
                  INT       -0.0170184738     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028299358
                  INT       -0.0028299358     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000737329
                  INT       -0.0000737329     RAT   1.0000000000
 IT   4  charge   DNS        0.0031948336
                  INT        0.0031948336     RAT   1.0000000000
 IT   4  spin     DNS        0.0014279340
                  INT        0.0014279340     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000206691
                  INT       -0.0000206691     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321701813
                  INT       -0.0321701813     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002661824
                  INT       -0.0002661824     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000023006
                  INT       -0.0000023006     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432868979
                  INT       -0.0432868979     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014284862
                  INT       -0.0014284862     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001276122
                  INT       -0.0001276122     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278846438
                  INT       -0.0278846438     RAT   1.0000000000
 IT   7  spin     DNS       -0.0032579763
                  INT       -0.0032579763     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000556553
                  INT       -0.0000556553     RAT   1.0000000000
 IT   8  charge   DNS       -0.0073793356
                  INT       -0.0073793356     RAT   1.0000000000
 IT   8  spin     DNS        0.0031551194
                  INT        0.0031551194     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001624096
                  INT       -0.0001624096     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0119850029
 <SCF>:     TOTDOSEF    33.4598400853  TOTDOSEFX   33.4598400853

 <CHRDNS>:  TOTNOS       9.0119850029  DQ           0.0119850029
 <CHRDNS>:  TOTDOS      33.4598400853  TOTDOSX     33.4598400853


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01198500 els.
 E_F CORRECTION     -0.00035819
 NEW FERMI ENERGY    0.69850098


  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    0.1854   1.0491    0.0017  -0.0014  -0.00000  0.00000    -3.95 s      0.12
  p    1.7313   1.5397   -0.0343  -0.0056   0.00111  0.00001     0.03 ns     0.00
  d    1.7673   0.3378   -0.0167   0.0015  -0.00499 -0.00008    -0.02 cor    0.12
  f    0.3855   0.0603   -0.0090   0.0005  -0.00115  0.00001   -0.01
 sum   4.0694   2.9869   -0.0583  -0.0050  -0.00503 -0.00006    -3.95 v+c   -3.83
 E_band         1.28510644 [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    0.2209   0.5609   -0.0020  -0.0015   0.00000  0.00000    -7.36 s      1.57
  p    2.7489   0.6824   -0.1227  -0.0003   0.00155 -0.00004    -0.05 ns    -0.01
  d   15.5269   2.5975   -0.3633  -0.0197   0.02063 -0.00078    -0.11 cor    1.56
  f    0.4099   0.0670   -0.0095   0.0005  -0.00112  0.00001   -0.01
 sum  18.9066   3.9077   -0.4976  -0.0209   0.02107 -0.00082    -7.52 v+c   -5.96
 E_band         2.19659983 [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    0.2168   0.6029   -0.0015  -0.0018   0.00000  0.00000    -8.91 s      3.64
  p    2.6026   0.7461   -0.1133  -0.0015   0.00164 -0.00003    -0.02 ns    -0.02
  d   18.6296   3.5875   -0.2392  -0.0470   0.02839 -0.00001     0.15 cor    3.62
  f    0.3938   0.0638   -0.0092   0.0005  -0.00109  0.00001   -0.01
 sum  21.8429   5.0003   -0.3632  -0.0497   0.02894 -0.00003    -8.79 v+c   -5.17
 E_band         2.84563430 [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    0.2180   0.6348   -0.0023   0.0020   0.00000 -0.00000    13.12 s    -33.15
  p    2.5586   0.7849   -0.1212   0.0042   0.00189 -0.00008    -0.13 ns     0.15
  d   19.5842   4.6016   -0.9908   0.2435   0.13791 -0.00286    -2.08 cor  -33.00
  f    0.3788   0.0609   -0.0080   0.0006  -0.00103  0.00001   -0.01
 sum  22.7397   6.0822   -1.1223   0.2503   0.13877 -0.00292    10.90 v+c  -22.10
 E_band         3.48851816 [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    0.2183   1.0451    0.0024  -0.0015  -0.00000  0.00000    -4.02 s      0.11
  p    1.7089   1.5393   -0.0318  -0.0054   0.00098  0.00001     0.03 ns     0.00
  d    1.9094   0.3506   -0.0312   0.0017  -0.00553 -0.00010    -0.02 cor    0.11
  f    0.3805   0.0612   -0.0110   0.0006  -0.00121  0.00001   -0.01
 sum   4.2171   2.9963   -0.0716  -0.0046  -0.00576 -0.00009    -4.02 v+c   -3.91
 E_band         1.27813375 [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    0.2359   0.5574   -0.0018  -0.0014   0.00000  0.00000    -7.06 s      1.83
  p    2.5666   0.7008   -0.1101  -0.0005   0.00142 -0.00003    -0.03 ns    -0.01
  d   14.1153   2.5929   -0.3276  -0.0219   0.01726 -0.00064    -0.07 cor    1.82
  f    0.4114   0.0676   -0.0118   0.0006  -0.00124  0.00001   -0.01
 sum  17.3292   3.9187   -0.4513  -0.0234   0.01744 -0.00067    -7.17 v+c   -5.35
 E_band         2.18111225 [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    0.2343   0.5989   -0.0013  -0.0017   0.00000  0.00000    -8.70 s      4.00
  p    2.4416   0.7626   -0.1010  -0.0016   0.00144 -0.00002    -0.01 ns    -0.02
  d   18.2439   3.5857   -0.2092  -0.0507   0.02061  0.00007     0.18 cor    3.98
  f    0.3948   0.0645   -0.0114   0.0005  -0.00120  0.00001   -0.01
 sum  21.3146   5.0117   -0.3229  -0.0535   0.02085  0.00005    -8.53 v+c   -4.56
 E_band         2.82850705 [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    0.2375   0.6297   -0.0020   0.0023   0.00000 -0.00000    14.84 s    -35.77
  p    2.4114   0.7988   -0.1089   0.0045   0.00167 -0.00007    -0.12 ns     0.16
  d   20.7471   4.6058   -0.5791   0.2812   0.14659 -0.00362    -2.54 cor  -35.61
  f    0.3795   0.0616   -0.0101   0.0007  -0.00113  0.00001   -0.01
 sum  23.7754   6.0958   -0.7001   0.2887   0.14713 -0.00368    12.16 v+c  -23.45
 E_band         3.47651915 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.4598   9.0000             0.0951           -0.00204
 E_band         4.89457118 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.986941278570786     
 <SCF>:   QEL    21.907724017156383     
 <SCF>:   QEL    23.000317032799085     
 <SCF>:   QEL    24.082201931572573     
 <SCF>:   QEL    12.996331408779318     
 <SCF>:   QEL    21.918707985764023     
 <SCF>:   QEL    23.011657776418900     
 <SCF>:   QEL    24.095840729727630     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98694  -0.01306   0.00000    1  -0.00180   0.00126
       2   721  22  21.90772  -0.09228   0.00000    1  -0.00180   0.00126
       3   721  23  23.00032   0.00032   0.00000    1  -0.00180   0.00126
       4   721  24  24.08220   0.08220  -0.00000    1  -0.00180   0.00126
       5   721  13  12.99633  -0.00367   0.00000    2   0.00180  -0.00126
       6   721  22  21.91871  -0.08129   0.00000    2   0.00180  -0.00126
       7   721  23  23.01166   0.01166   0.00000    2   0.00180  -0.00126
       8   721  24  24.09584   0.09584  -0.00000    2   0.00180  -0.00126

     total energy       -3090.29828043

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750725
 *******************************************************************************

     rms-error for type  1:  V =  2.4498D-02     B =  3.3439D-04
     rms-error for type  2:  V =  1.7565D-02     B =  1.1943D-03
     rms-error for type  3:  V =  2.7070D-02     B =  2.1274D-03
     rms-error for type  4:  V =  8.6989D-03     B =  1.4989D-02
     rms-error for type  5:  V =  1.9112D-02     B =  4.5540D-04
     rms-error for type  6:  V =  2.1947D-02     B =  1.1376D-03
     rms-error for type  7:  V =  1.5879D-02     B =  2.1418D-03
     rms-error for type  8:  V =  4.5402D-02     B =  1.3374D-02
     iter.  15     average:  V =  4.5402D-02     B =  1.4989D-02

     execution time for last iteration        11.190 sec


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


 *******************************************************************************
  15 ERR 0.454E-01 0.150E-01 EF  0.69850 -0.00036 D  33.460 M   0.0951  -0.0020
     ETOT      -3090.29828043    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.393632     2     2    core     -
          Al     1  13   2  s  1/2      -6.751215     2     4    core     -
          Al     1  13   2  p  1/2      -3.994823
          Al     1  13   2  p  3/2      -3.962482     6    10    core     -

          Ti     2  22   1  s  1/2    -355.639003     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147439     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703609
          Ti     2  22   2  p  3/2     -31.280586     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379381     2    12    core     -
          Ti     2  22   3  p  1/2      -1.694843
          Ti     2  22   3  p  3/2      -1.646669     6    18    core     -

          V      3  23   1  s  1/2    -392.047142     2     2    core     -
          V      3  23   2  s  1/2     -42.999893     2     4    core     -
          V      3  23   2  p  1/2     -36.124635
          V      3  23   2  p  3/2     -35.604315     6    10    core     -
          V      3  23   3  s  1/2      -3.941480     2    12    core     -
          V      3  23   3  p  1/2      -2.084833
          V      3  23   3  p  3/2      -2.023331     6    18    core     -

          Cr     4  24   1  s  1/2    -430.220068     2     2    core     -
          Cr     4  24   2  s  1/2     -48.061383     2     4    core     -
          Cr     4  24   2  p  1/2     -40.750182
          Cr     4  24   2  p  3/2     -40.116544     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493469     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462900
          Cr     4  24   3  p  3/2      -2.386123     6    18    core     -

          Al     5  13   1  s  1/2    -109.399197     2     2    core     -
          Al     5  13   2  s  1/2      -6.755339     2     4    core     -
          Al     5  13   2  p  1/2      -3.998990
          Al     5  13   2  p  3/2      -3.966642     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644976     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154125     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710214
          Ti     6  22   2  p  3/2     -31.287196     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384604     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699635
          Ti     6  22   3  p  3/2      -1.651418     6    18    core     -

          V      7  23   1  s  1/2    -392.052806     2     2    core     -
          V      7  23   2  s  1/2     -43.005895     2     4    core     -
          V      7  23   2  p  1/2     -36.130590
          V      7  23   2  p  3/2     -35.610273     6    10    core     -
          V      7  23   3  s  1/2      -3.946696     2    12    core     -
          V      7  23   3  p  1/2      -2.089758
          V      7  23   3  p  3/2      -2.028224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.223565     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064771     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753568
          Cr     8  24   2  p  3/2     -40.119930     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496787     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466067
          Cr     8  24   3  p  3/2      -2.389272     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39367109      -345272.680    -0.997
   1   1s1/2  1/2  -1   2    -109.39359267       345272.808     0.997
                                                      0.128    -0.000

   1   2s1/2 -1/2  -1  12      -6.75126110       -23344.461    -1.000
   1   2s1/2  1/2  -1   3      -6.75116804        23344.447     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.96253825        -3545.666    -1.000
   1   2p3/2 -1/2  -2   4      -3.96250068        -1185.346    -0.330
   1   2p1/2 -1/2   1   5      -3.99480393        -6004.774     0.330
   1   2p3/2  1/2  -2   3      -3.96246318         1178.470     0.336
   1   2p1/2  1/2   1   3      -3.99484140         6011.638    -0.336
   1   2p3/2  3/2  -2   3      -3.96242578         3545.679     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.114
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63900787     -1761357.144    -0.992
   2   1s1/2  1/2  -1   2    -355.63899726      1761357.117     0.992
                                                     -0.028     0.000

   2   2s1/2 -1/2  -1   8     -38.14760061      -154134.687    -0.999
   2   2s1/2  1/2  -1   3     -38.14727725       154136.397     0.999
                                                      1.710    -0.000

   2   2p3/2 -3/2  -2  10     -31.28071504       -25847.513    -0.998
   2   2p3/2 -1/2  -2   3     -31.28062924        -8620.280    -0.332
   2   2p1/2 -1/2   1   5     -31.70356648       -45065.908     0.331
   2   2p3/2  1/2  -2   3     -31.28054348         8611.501     0.333
   2   2p1/2  1/2   1   3     -31.70365061        45074.391    -0.332
   2   2p3/2  3/2  -2   3     -31.28045775        25847.806     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37985391       -21239.554    -1.000
   2   3s1/2  1/2  -1   3      -3.37890767        21239.387     1.000
                                                     -0.167     0.000

   2   3p3/2 -3/2  -2  14      -1.64713792        -2970.337    -1.000
   2   3p3/2 -1/2  -2   4      -1.64682090        -1006.816    -0.316
   2   3p1/2 -1/2   1   5      -1.69469032        -5177.161     0.316
   2   3p3/2  1/2  -2   3      -1.64650803          974.313     0.350
   2   3p1/2  1/2   1   3      -1.69500355         5209.703    -0.350
   2   3p3/2  3/2  -2   3      -1.64619915         2970.288     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.504
                                      (S)             1.515
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000699

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04715380     -2023735.385    -0.991
   3   1s1/2  1/2  -1   2    -392.04713027      2023735.492     0.991
                                                      0.107    -0.000

   3   2s1/2 -1/2  -1   7     -43.00033160      -180162.220    -0.998
   3   2s1/2  1/2  -1   3     -42.99945489       180166.927     0.998
                                                      4.707    -0.000

   3   2p3/2 -3/2  -2   9     -35.60466309       -30277.143    -0.998
   3   2p3/2 -1/2  -2   3     -35.60443093       -10103.848    -0.332
   3   2p1/2 -1/2   1   5     -36.12452124       -53005.045     0.331
   3   2p3/2  1/2  -2   3     -35.60419897        10081.224     0.334
   3   2p1/2  1/2   1   3     -36.12474854        53026.862    -0.333
   3   2p3/2  3/2  -2   3     -35.60396721        30277.940     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.94262271       -25405.583    -1.000
   3   3s1/2  1/2  -1   3      -3.94033825        25404.263     1.000
                                                     -1.320     0.000

   3   3p3/2 -3/2  -2  14      -2.02445341        -3603.059    -1.000
   3   3p3/2 -1/2  -2   4      -2.02368701        -1239.892    -0.300
   3   3p1/2 -1/2   1   5      -2.08447642        -6289.380     0.300
   3   3p3/2  1/2  -2   4      -2.02293950         1165.974     0.365
   3   3p1/2  1/2   1   4      -2.08522587         6363.594    -0.365
   3   3p3/2  3/2  -2   3      -2.02220956         3602.754     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.475
                                      (S)             3.494
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000674

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22004884     -2312165.462    -0.990
   4   1s1/2  1/2  -1   2    -430.22008739      2312163.759     0.990
                                                     -1.702     0.000

   4   2s1/2 -1/2  -1   7     -48.05632315      -209148.254    -0.998
   4   2s1/2  1/2  -1   3     -48.06644320       209091.847     0.998
                                                    -56.406     0.000

   4   2p3/2 -3/2  -2   9     -40.11258145       -35193.581    -0.998
   4   2p3/2 -1/2  -2   4     -40.11520190       -11608.858    -0.344
   4   2p1/2 -1/2   1   5     -40.75149529       -62002.975     0.342
   4   2p3/2  1/2  -2   3     -40.11784359        11854.878     0.322
   4   2p1/2  1/2   1   3     -40.74891214        61766.624    -0.321
   4   2p3/2  3/2  -2   3     -40.12050706        35184.056     0.998
                                                      0.144     0.000

   4   3s1/2 -1/2  -1  11      -4.48155425       -29945.296    -1.000
   4   3s1/2  1/2  -1   3      -4.50538401        29969.392     1.000
                                                     24.095    -0.000

   4   3p3/2 -3/2  -2  14      -2.37453810        -4285.161    -1.000
   4   3p3/2 -1/2  -2   4      -2.38086767        -1206.600    -0.559
   4   3p1/2 -1/2   1   5      -2.46817467        -7793.828     0.559
   4   3p3/2  1/2  -2   4      -2.38829230         1958.104     0.033
   4   3p1/2  1/2   1   4      -2.46071528         7036.889    -0.033
   4   3p3/2  3/2  -2   3      -2.39770997         4290.606     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -33.860
                                      (S)           -34.013
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002474

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39923591      -345273.507    -0.997
   5   1s1/2  1/2  -1   2    -109.39915835       345273.627     0.997
                                                      0.120    -0.000

   5   2s1/2 -1/2  -1  12      -6.75538437       -23347.686    -1.000
   5   2s1/2  1/2  -1   3      -6.75529299        23347.670     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96669670        -3546.436    -1.000
   5   2p3/2 -1/2  -2   4      -3.96665987        -1185.534    -0.330
   5   2p1/2 -1/2   1   5      -3.99897139        -6006.133     0.330
   5   2p3/2  1/2  -2   3      -3.96662312         1178.793     0.336
   5   2p1/2  1/2   1   3      -3.99900813         6012.862    -0.336
   5   2p3/2  3/2  -2   3      -3.96658645         3546.449     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (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    -355.64498219     -1761356.469    -0.992
   6   1s1/2  1/2  -1   2    -355.64497038      1761356.460     0.992
                                                     -0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15431112      -154133.891    -0.999
   6   2s1/2  1/2  -1   3     -38.15393851       154135.863     0.999
                                                      1.972    -0.000

   6   2p3/2 -3/2  -2  10     -31.28734431       -25847.265    -0.998
   6   2p3/2 -1/2  -2   3     -31.28724528        -8620.883    -0.332
   6   2p1/2 -1/2   1   5     -31.71016508       -45064.853     0.331
   6   2p3/2  1/2  -2   3     -31.28714629         8610.750     0.333
   6   2p1/2  1/2   1   3     -31.71026219        45074.646    -0.333
   6   2p3/2  3/2  -2   3     -31.28704735        25847.602     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38514964       -21248.488    -1.000
   6   3s1/2  1/2  -1   3      -3.38405747        21248.293     1.000
                                                     -0.194     0.000

   6   3p3/2 -3/2  -2  15      -1.65195969        -2972.394    -1.000
   6   3p3/2 -1/2  -2   4      -1.65159301        -1010.158    -0.313
   6   3p1/2 -1/2   1   5      -1.69945929        -5177.999     0.313
   6   3p3/2  1/2  -2   3      -1.65123187          972.645     0.353
   6   3p1/2  1/2   1   3      -1.69982083         5215.559    -0.353
   6   3p3/2  3/2  -2   3      -1.65087603         2972.338     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.756
                                      (S)             1.769
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000779

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.05281825     -2023735.230    -0.991
   7   1s1/2  1/2  -1   2    -392.05279408      2023735.357     0.991
                                                      0.127    -0.000

   7   2s1/2 -1/2  -1   7     -43.00637763      -180161.500    -0.998
   7   2s1/2  1/2  -1   3     -43.00541183       180166.694     0.998
                                                      5.194    -0.000

   7   2p3/2 -3/2  -2   9     -35.61065636       -30276.965    -0.998
   7   2p3/2 -1/2  -2   3     -35.61040069       -10104.952    -0.331
   7   2p1/2 -1/2   1   5     -36.13046516       -53003.697     0.330
   7   2p3/2  1/2  -2   3     -35.61014526        10080.038     0.334
   7   2p1/2  1/2   1   3     -36.13071545        53027.719    -0.333
   7   2p3/2  3/2  -2   3     -35.60989007        30277.844     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.94795314       -25412.060    -1.000
   7   3s1/2  1/2  -1   3      -3.94543909        25410.585     1.000
                                                     -1.475     0.000

   7   3p3/2 -3/2  -2  14      -2.02945802        -3604.656    -1.000
   7   3p3/2 -1/2  -2   4      -2.02861286        -1244.529    -0.297
   7   3p1/2 -1/2   1   5      -2.08936808        -6287.932     0.297
   7   3p3/2  1/2  -2   4      -2.02779064         1163.212     0.368
   7   3p1/2  1/2   1   4      -2.09019247         6369.581    -0.368
   7   3p3/2  3/2  -2   3      -2.02698959         3604.315     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.825
                                      (S)             3.845
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000701

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22354243     -2312166.097    -0.990
   8   1s1/2  1/2  -1   2    -430.22358788      2312164.267     0.990
                                                     -1.831     0.000

   8   2s1/2 -1/2  -1   7     -48.05934471      -209150.133    -0.998
   8   2s1/2  1/2  -1   3     -48.07019869       209089.683     0.998
                                                    -60.451     0.000

   8   2p3/2 -3/2  -2   9     -40.11567934       -35193.916    -0.998
   8   2p3/2 -1/2  -2   4     -40.11848868       -11600.249    -0.344
   8   2p1/2 -1/2   1   5     -40.75497853       -62011.226     0.343
   8   2p3/2  1/2  -2   3     -40.12132244        11864.164     0.321
   8   2p1/2  1/2   1   3     -40.75220751        61757.675    -0.320
   8   2p3/2  3/2  -2   3     -40.12418129        35183.707     0.998
                                                      0.154     0.000

   8   3s1/2 -1/2  -1  11      -4.48401305       -29947.215    -1.000
   8   3s1/2  1/2  -1   3      -4.50956134        29972.975     1.000
                                                     25.760    -0.000

   8   3p3/2 -3/2  -2  14      -2.37684915        -4285.763    -1.000
   8   3p3/2 -1/2  -2   4      -2.38354238        -1199.827    -0.572
   8   3p1/2 -1/2   1   5      -2.47181581        -7802.375     0.572
   8   3p3/2  1/2  -2   4      -2.39145833         2008.545     0.010
   8   3p1/2  1/2   1   4      -2.46386271         6987.846    -0.009
   8   3p3/2  3/2  -2   3      -2.40169551         4291.582     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -36.358
                                      (S)           -36.521
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002506


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318307767
                  INT       -0.0318307767     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003317984
                  INT       -0.0003317984     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000039652
                  INT        0.0000039652     RAT   1.0000000000
 IT   2  charge   DNS       -0.0378572682
                  INT       -0.0378572682     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009588018
                  INT       -0.0009588018     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001770339
                  INT       -0.0001770339     RAT   1.0000000000
 IT   3  charge   DNS       -0.0171192960
                  INT       -0.0171192960     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028315892
                  INT       -0.0028315892     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000801361
                  INT       -0.0000801361     RAT   1.0000000000
 IT   4  charge   DNS        0.0032212117
                  INT        0.0032212117     RAT   1.0000000000
 IT   4  spin     DNS        0.0015441725
                  INT        0.0015441725     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000270912
                  INT       -0.0000270912     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321477402
                  INT       -0.0321477402     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002688847
                  INT       -0.0002688847     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000018331
                  INT       -0.0000018331     RAT   1.0000000000
 IT   6  charge   DNS       -0.0433740211
                  INT       -0.0433740211     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014237002
                  INT       -0.0014237002     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001324461
                  INT       -0.0001324461     RAT   1.0000000000
 IT   7  charge   DNS       -0.0279256282
                  INT       -0.0279256282     RAT   1.0000000000
 IT   7  spin     DNS       -0.0032892422
                  INT       -0.0032892422     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000604541
                  INT       -0.0000604541     RAT   1.0000000000
 IT   8  charge   DNS       -0.0073713208
                  INT       -0.0073713208     RAT   1.0000000000
 IT   8  spin     DNS        0.0032456308
                  INT        0.0032456308     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001709820
                  INT       -0.0001709820     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0008097410
 <SCF>:     TOTDOSEF    33.5800011937  TOTDOSEFX   33.5800011937

 <CHRDNS>:  TOTNOS       9.0008097410  DQ           0.0008097410
 <CHRDNS>:  TOTDOS      33.5800011937  TOTDOSX     33.5800011937


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00080974 els.
 E_F CORRECTION     -0.00002411
 NEW FERMI ENERGY    0.69847686


  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    0.1858   1.0489    0.0016  -0.0015  -0.00000  0.00000    -4.06 s      0.11
  p    1.7419   1.5392   -0.0362  -0.0057   0.00114  0.00001     0.03 ns     0.00
  d    1.7671   0.3377   -0.0172   0.0016  -0.00509 -0.00008    -0.02 cor    0.11
  f    0.3863   0.0603   -0.0093   0.0006  -0.00116  0.00001   -0.01
 sum   4.0811   2.9861   -0.0611  -0.0050  -0.00511 -0.00006    -4.05 v+c   -3.94
 E_band         1.28483758 [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    0.2219   0.5610   -0.0022  -0.0015   0.00000  0.00000    -7.49 s      1.52
  p    2.7631   0.6824   -0.1263  -0.0002   0.00156 -0.00005    -0.05 ns    -0.01
  d   15.5589   2.5978   -0.3725  -0.0196   0.02030 -0.00082    -0.11 cor    1.50
  f    0.4109   0.0670   -0.0099   0.0006  -0.00113  0.00001   -0.01
 sum  18.9548   3.9081   -0.5108  -0.0208   0.02073 -0.00085    -7.67 v+c   -6.16
 E_band         2.19670181 [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    0.2178   0.6028   -0.0016  -0.0018   0.00000  0.00000    -9.00 s      3.49
  p    2.6180   0.7460   -0.1171  -0.0014   0.00167 -0.00003    -0.02 ns    -0.02
  d   18.6980   3.5882   -0.2531  -0.0466   0.02898 -0.00005     0.14 cor    3.48
  f    0.3947   0.0638   -0.0095   0.0005  -0.00110  0.00001   -0.01
 sum  21.9285   5.0008   -0.3814  -0.0493   0.02954 -0.00007    -8.89 v+c   -5.41
 E_band         2.84590649 [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    0.2190   0.6346   -0.0025   0.0020   0.00000 -0.00000    13.50 s    -34.01
  p    2.5746   0.7846   -0.1253   0.0044   0.00192 -0.00008    -0.13 ns     0.15
  d   19.6748   4.6012   -1.0305   0.2493   0.14164 -0.00293    -2.14 cor  -33.86
  f    0.3796   0.0609   -0.0083   0.0007  -0.00104  0.00002   -0.01
 sum  22.8481   6.0814   -1.1666   0.2565   0.14252 -0.00299    11.22 v+c  -22.64
 E_band         3.48811193 [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    0.2186   1.0454    0.0024  -0.0015  -0.00000  0.00000    -4.13 s      0.10
  p    1.7177   1.5401   -0.0335  -0.0055   0.00101  0.00001     0.03 ns     0.00
  d    1.9110   0.3508   -0.0319   0.0018  -0.00567 -0.00010    -0.02 cor    0.10
  f    0.3815   0.0612   -0.0114   0.0006  -0.00123  0.00001   -0.01
 sum   4.2288   2.9974   -0.0744  -0.0046  -0.00589 -0.00009    -4.13 v+c   -4.03
 E_band         1.27835108 [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    0.2368   0.5575   -0.0020  -0.0015   0.00000  0.00000    -7.18 s      1.77
  p    2.5804   0.7008   -0.1136  -0.0005   0.00144 -0.00003    -0.04 ns    -0.01
  d   14.1477   2.5942   -0.3399  -0.0220   0.01723 -0.00067    -0.08 cor    1.76
  f    0.4125   0.0676   -0.0122   0.0006  -0.00126  0.00001   -0.01
 sum  17.3775   3.9201   -0.4676  -0.0233   0.01741 -0.00069    -7.30 v+c   -5.55
 E_band         2.18188984 [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    0.2352   0.5988   -0.0014  -0.0018   0.00000  0.00000    -8.78 s      3.84
  p    2.4564   0.7623   -0.1046  -0.0015   0.00147 -0.00002    -0.01 ns    -0.02
  d   18.2996   3.5865   -0.2239  -0.0504   0.02114  0.00004     0.17 cor    3.82
  f    0.3958   0.0645   -0.0118   0.0006  -0.00122  0.00001   -0.01
 sum  21.3869   5.0121   -0.3417  -0.0531   0.02139  0.00002    -8.63 v+c   -4.80
 E_band         2.82884263 [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    0.2384   0.6295   -0.0022   0.0024   0.00000 -0.00000    15.14 s    -36.52
  p    2.4267   0.7984   -0.1128   0.0047   0.00171 -0.00007    -0.13 ns     0.16
  d   20.8249   4.6044   -0.6049   0.2863   0.14955 -0.00370    -2.60 cor  -36.36
  f    0.3804   0.0616   -0.0105   0.0007  -0.00115  0.00001   -0.01
 sum  23.8704   6.0938   -0.7303   0.2941   0.15011 -0.00376    12.41 v+c  -23.95
 E_band         3.47554797 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5800   9.0000             0.0982           -0.00211
 E_band         4.89459530 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.986102442707191     
 <SCF>:   QEL    21.908101879763691     
 <SCF>:   QEL    23.000844777141626     
 <SCF>:   QEL    24.081415386433182     
 <SCF>:   QEL    12.997405415879651     
 <SCF>:   QEL    21.920121859117568     
 <SCF>:   QEL    23.012101022849208     
 <SCF>:   QEL    24.093804013568676     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98610  -0.01390  -0.00000    1  -0.00205   0.00144
       2   721  22  21.90810  -0.09190  -0.00000    1  -0.00205   0.00144
       3   721  23  23.00084   0.00084  -0.00000    1  -0.00205   0.00144
       4   721  24  24.08142   0.08142  -0.00000    1  -0.00205   0.00144
       5   721  13  12.99741  -0.00259  -0.00000    2   0.00205  -0.00144
       6   721  22  21.92012  -0.07988  -0.00000    2   0.00205  -0.00144
       7   721  23  23.01210   0.01210  -0.00000    2   0.00205  -0.00144
       8   721  24  24.09380   0.09380  -0.00000    2   0.00205  -0.00144

     total energy       -3090.29825847

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750698
 *******************************************************************************

     rms-error for type  1:  V =  1.9854D-02     B =  3.2222D-04
     rms-error for type  2:  V =  9.7242D-03     B =  1.2446D-03
     rms-error for type  3:  V =  1.9294D-02     B =  2.2900D-03
     rms-error for type  4:  V =  6.4130D-03     B =  1.5710D-02
     rms-error for type  5:  V =  1.2930D-02     B =  4.2250D-04
     rms-error for type  6:  V =  7.3162D-03     B =  1.2318D-03
     rms-error for type  7:  V =  1.4966D-02     B =  2.3456D-03
     rms-error for type  8:  V =  1.6293D-02     B =  1.4035D-02
     iter.  16     average:  V =  1.9854D-02     B =  1.5710D-02

     execution time for last iteration        11.202 sec


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


 *******************************************************************************
  16 ERR 0.199E-01 0.157E-01 EF  0.69848 -0.00002 D  33.580 M   0.0982  -0.0021
     ETOT      -3090.29825847    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.393902     2     2    core     -
          Al     1  13   2  s  1/2      -6.751923     2     4    core     -
          Al     1  13   2  p  1/2      -3.995482
          Al     1  13   2  p  3/2      -3.963142     6    10    core     -

          Ti     2  22   1  s  1/2    -355.638580     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147444     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703560
          Ti     2  22   2  p  3/2     -31.280541     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379634     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695083
          Ti     2  22   3  p  3/2      -1.646908     6    18    core     -

          V      3  23   1  s  1/2    -392.046489     2     2    core     -
          V      3  23   2  s  1/2     -42.999715     2     4    core     -
          V      3  23   2  p  1/2     -36.124393
          V      3  23   2  p  3/2     -35.604078     6    10    core     -
          V      3  23   3  s  1/2      -3.941680     2    12    core     -
          V      3  23   3  p  1/2      -2.085027
          V      3  23   3  p  3/2      -2.023526     6    18    core     -

          Cr     4  24   1  s  1/2    -430.218424     2     2    core     -
          Cr     4  24   2  s  1/2     -48.060565     2     4    core     -
          Cr     4  24   2  p  1/2     -40.749250
          Cr     4  24   2  p  3/2     -40.115621     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493646     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463077
          Cr     4  24   3  p  3/2      -2.386304     6    18    core     -

          Al     5  13   1  s  1/2    -109.399573     2     2    core     -
          Al     5  13   2  s  1/2      -6.756128     2     4    core     -
          Al     5  13   2  p  1/2      -3.999732
          Al     5  13   2  p  3/2      -3.967384     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644618     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154178     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710214
          Ti     6  22   2  p  3/2     -31.287200     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384875     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699892
          Ti     6  22   3  p  3/2      -1.651675     6    18    core     -

          V      7  23   1  s  1/2    -392.052237     2     2    core     -
          V      7  23   2  s  1/2     -43.005775     2     4    core     -
          V      7  23   2  p  1/2     -36.130410
          V      7  23   2  p  3/2     -35.610098     6    10    core     -
          V      7  23   3  s  1/2      -3.946910     2    12    core     -
          V      7  23   3  p  1/2      -2.089965
          V      7  23   3  p  3/2      -2.028431     6    18    core     -

          Cr     8  24   1  s  1/2    -430.222006     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064012     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752699
          Cr     8  24   2  p  3/2     -40.119069     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496972     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466249
          Cr     8  24   3  p  3/2      -2.389458     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39394144      -345272.618    -0.997
   1   1s1/2  1/2  -1   2    -109.39386281       345272.746     0.997
                                                      0.129    -0.000

   1   2s1/2 -1/2  -1  12      -6.75196944       -23344.255    -1.000
   1   2s1/2  1/2  -1   3      -6.75187614        23344.242     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.96319808        -3545.609    -1.000
   1   2p3/2 -1/2  -2   4      -3.96316038        -1185.338    -0.330
   1   2p1/2 -1/2   1   5      -3.99546288        -6004.665     0.330
   1   2p3/2  1/2  -2   3      -3.96312278         1178.440     0.336
   1   2p1/2  1/2   1   3      -3.99550047         6011.550    -0.336
   1   2p3/2  3/2  -2   3      -3.96308526         3545.622     1.000
                                                      0.000     0.000

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


          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    -355.63858513     -1761356.707    -0.992
   2   1s1/2  1/2  -1   2    -355.63857459      1761356.680     0.992
                                                     -0.027     0.000

   2   2s1/2 -1/2  -1   8     -38.14760939      -154133.888    -0.999
   2   2s1/2  1/2  -1   3     -38.14727956       154135.633     0.999
                                                      1.746    -0.000

   2   2p3/2 -3/2  -2  10     -31.28067229       -25847.322    -0.998
   2   2p3/2 -1/2  -2   3     -31.28058480        -8620.304    -0.332
   2   2p1/2 -1/2   1   5     -31.70351690       -45065.498     0.331
   2   2p3/2  1/2  -2   3     -31.28049734         8611.351     0.333
   2   2p1/2  1/2   1   3     -31.70360269        45074.148    -0.332
   2   2p3/2  3/2  -2   3     -31.28040991        25847.621     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38011651       -21239.552    -1.000
   2   3s1/2  1/2  -1   3      -3.37915107        21239.381     1.000
                                                     -0.171     0.000

   2   3p3/2 -3/2  -2  14      -1.64738719        -2970.361    -1.000
   2   3p3/2 -1/2  -2   4      -1.64706365        -1007.173    -0.315
   2   3p1/2 -1/2   1   5      -1.69492744        -5176.848     0.315
   2   3p3/2  1/2  -2   3      -1.64674443          974.010     0.351
   2   3p1/2  1/2   1   3      -1.69524702         5210.051    -0.351
   2   3p3/2  3/2  -2   3      -1.64642937         2970.312     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.536
                                      (S)             1.548
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000714

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04650069     -2023734.892    -0.991
   3   1s1/2  1/2  -1   2    -392.04647721      2023735.002     0.991
                                                      0.110    -0.000

   3   2s1/2 -1/2  -1   7     -43.00016548      -180161.180    -0.998
   3   2s1/2  1/2  -1   3     -42.99926512       180166.018     0.998
                                                      4.838    -0.000

   3   2p3/2 -3/2  -2   9     -35.60443546       -30276.904    -0.998
   3   2p3/2 -1/2  -2   3     -35.60419710       -10104.075    -0.332
   3   2p1/2 -1/2   1   5     -36.12427695       -53004.359     0.331
   3   2p3/2  1/2  -2   3     -35.60395896        10080.848     0.334
   3   2p1/2  1/2   1   3     -36.12451030        53026.756    -0.333
   3   2p3/2  3/2  -2   3     -35.60372103        30277.724     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.94285240       -25405.255    -1.000
   3   3s1/2  1/2  -1   3      -3.94050687        25403.892     1.000
                                                     -1.362     0.000

   3   3p3/2 -3/2  -2  14      -2.02467778        -3603.017    -1.000
   3   3p3/2 -1/2  -2   4      -2.02389047        -1240.967    -0.299
   3   3p1/2 -1/2   1   5      -2.08466109        -6288.198     0.299
   3   3p3/2  1/2  -2   4      -2.02312309         1165.080     0.366
   3   3p1/2  1/2   1   4      -2.08543047         6364.391    -0.366
   3   3p3/2  3/2  -2   3      -2.02237421         3602.702     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.567
                                      (S)             3.586
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000691

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21840630     -2312164.382    -0.990
   4   1s1/2  1/2  -1   2    -430.21844165      2312162.719     0.990
                                                     -1.662     0.000

   4   2s1/2 -1/2  -1   7     -48.05560447      -209145.668    -0.998
   4   2s1/2  1/2  -1   3     -48.06552701       209090.338     0.998
                                                    -55.330     0.000

   4   2p3/2 -3/2  -2   9     -40.11173676       -35193.048    -0.998
   4   2p3/2 -1/2  -2   4     -40.11430614       -11611.040    -0.343
   4   2p1/2 -1/2   1   5     -40.75053770       -61999.969     0.342
   4   2p3/2  1/2  -2   3     -40.11689593        11852.225     0.322
   4   2p1/2  1/2   1   3     -40.74800534        61768.268    -0.321
   4   2p3/2  3/2  -2   3     -40.11950665        35183.705     0.998
                                                      0.141     0.000

   4   3s1/2 -1/2  -1  11      -4.48196902       -29944.103    -1.000
   4   3s1/2  1/2  -1   3      -4.50532364        29967.823     1.000
                                                     23.721    -0.000

   4   3p3/2 -3/2  -2  14      -2.37495157        -4284.973    -1.000
   4   3p3/2 -1/2  -2   4      -2.38117822        -1208.650    -0.555
   4   3p1/2 -1/2   1   5      -2.46822150        -7791.242     0.555
   4   3p3/2  1/2  -2   4      -2.38846493         1944.333     0.039
   4   3p1/2  1/2   1   4      -2.46090057         7050.209    -0.039
   4   3p3/2  3/2  -2   3      -2.39765848         4290.332     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -33.121
                                      (S)           -33.271
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002422

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39961228      -345273.462    -0.997
   5   1s1/2  1/2  -1   2    -109.39953455       345273.583     0.997
                                                      0.121    -0.000

   5   2s1/2 -1/2  -1  12      -6.75617421       -23347.512    -1.000
   5   2s1/2  1/2  -1   3      -6.75608264        23347.497     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96743930        -3546.387    -1.000
   5   2p3/2 -1/2  -2   4      -3.96740237        -1185.526    -0.330
   5   2p1/2 -1/2   1   5      -3.99971324        -6006.039     0.330
   5   2p3/2  1/2  -2   3      -3.96736553         1178.769     0.336
   5   2p1/2  1/2   1   3      -3.99975007         6012.784    -0.336
   5   2p3/2  3/2  -2   3      -3.96732877         3546.400     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64462388     -1761356.057    -0.992
   6   1s1/2  1/2  -1   2    -355.64461216      1761356.049     0.992
                                                     -0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15436715      -154133.134    -0.999
   6   2s1/2  1/2  -1   3     -38.15398797       154135.144     0.999
                                                      2.009    -0.000

   6   2p3/2 -3/2  -2  10     -31.28735080       -25847.083    -0.998
   6   2p3/2 -1/2  -2   3     -31.28725005        -8620.911    -0.332
   6   2p1/2 -1/2   1   5     -31.71016485       -45064.457     0.331
   6   2p3/2  1/2  -2   3     -31.28714934         8610.602     0.333
   6   2p1/2  1/2   1   3     -31.71026365        45074.419    -0.333
   6   2p3/2  3/2  -2   3     -31.28704868        25847.426     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38543131       -21248.549    -1.000
   6   3s1/2  1/2  -1   3      -3.38431969        21248.350     1.000
                                                     -0.199     0.000

   6   3p3/2 -3/2  -2  14      -1.65222613        -2972.432    -1.000
   6   3p3/2 -1/2  -2   4      -1.65185283        -1010.526    -0.313
   6   3p1/2 -1/2   1   5      -1.69971368        -5177.703     0.313
   6   3p3/2  1/2  -2   3      -1.65148526          972.345     0.353
   6   3p1/2  1/2   1   3      -1.70008166         5215.931    -0.353
   6   3p3/2  3/2  -2   3      -1.65112318         2972.375     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.789
                                      (S)             1.802
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000794

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.05224868     -2023734.770    -0.991
   7   1s1/2  1/2  -1   2    -392.05222458      2023734.900     0.991
                                                      0.130    -0.000

   7   2s1/2 -1/2  -1   7     -43.00627026      -180160.527    -0.998
   7   2s1/2  1/2  -1   3     -43.00527972       180165.858     0.998
                                                      5.331    -0.000

   7   2p3/2 -3/2  -2   9     -35.61049057       -30276.740    -0.998
   7   2p3/2 -1/2  -2   3     -35.61022841       -10105.198    -0.331
   7   2p1/2 -1/2   1   5     -36.13028240       -53003.021     0.330
   7   2p3/2  1/2  -2   3     -35.60996651        10079.653     0.334
   7   2p1/2  1/2   1   3     -36.13053903        53027.651    -0.333
   7   2p3/2  3/2  -2   3     -35.60970487        30277.643     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94819932       -25411.827    -1.000
   7   3s1/2  1/2  -1   3      -3.94562143        25410.307     1.000
                                                     -1.521     0.000

   7   3p3/2 -3/2  -2  14      -2.02969650        -3604.634    -1.000
   7   3p3/2 -1/2  -2   4      -2.02882939        -1245.671    -0.296
   7   3p1/2 -1/2   1   5      -2.08956556        -6286.723     0.296
   7   3p3/2  1/2  -2   4      -2.02798641         1162.295     0.369
   7   3p1/2  1/2   1   4      -2.09041078         6370.442    -0.369
   7   3p3/2  3/2  -2   3      -2.02716566         3604.283     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.920
                                      (S)             3.940
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000718

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22198454     -2312165.055    -0.990
   8   1s1/2  1/2  -1   2    -430.22202697      2312163.259     0.990
                                                     -1.796     0.000

   8   2s1/2 -1/2  -1   7     -48.05867000      -209147.707    -0.998
   8   2s1/2  1/2  -1   3     -48.06935549       209088.172     0.998
                                                    -59.536     0.000

   8   2p3/2 -3/2  -2   9     -40.11488526       -35193.412    -0.998
   8   2p3/2 -1/2  -2   4     -40.11765104       -11602.090    -0.344
   8   2p1/2 -1/2   1   5     -40.75408701       -62008.580     0.343
   8   2p3/2  1/2  -2   3     -40.12044049        11861.877     0.321
   8   2p1/2  1/2   1   3     -40.75135936        61758.999    -0.320
   8   2p3/2  3/2  -2   3     -40.12325425        35183.358     0.998
                                                      0.152     0.000

   8   3s1/2 -1/2  -1  11      -4.48440180       -29946.107    -1.000
   8   3s1/2  1/2  -1   3      -4.50954338        29971.562     1.000
                                                     25.455    -0.000

   8   3p3/2 -3/2  -2  14      -2.37723506        -4285.592    -1.000
   8   3p3/2 -1/2  -2   4      -2.38384272        -1201.346    -0.569
   8   3p1/2 -1/2   1   5      -2.47188474        -7800.380     0.569
   8   3p3/2  1/2  -2   4      -2.39164253         1996.405     0.015
   8   3p1/2  1/2   1   4      -2.46404823         6999.580    -0.015
   8   3p3/2  3/2  -2   3      -2.40168298         4291.341     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -35.716
                                      (S)           -35.876
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002464


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318380529
                  INT       -0.0318380529     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003258408
                  INT       -0.0003258408     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000037153
                  INT        0.0000037153     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377655155
                  INT       -0.0377655155     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009642974
                  INT       -0.0009642974     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001728397
                  INT       -0.0001728397     RAT   1.0000000000
 IT   3  charge   DNS       -0.0170639516
                  INT       -0.0170639516     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028152029
                  INT       -0.0028152029     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000762474
                  INT       -0.0000762474     RAT   1.0000000000
 IT   4  charge   DNS        0.0032362757
                  INT        0.0032362757     RAT   1.0000000000
 IT   4  spin     DNS        0.0014797732
                  INT        0.0014797732     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000241737
                  INT       -0.0000241737     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321522321
                  INT       -0.0321522321     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002646479
                  INT       -0.0002646479     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000020196
                  INT       -0.0000020196     RAT   1.0000000000
 IT   6  charge   DNS       -0.0433221092
                  INT       -0.0433221092     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014160860
                  INT       -0.0014160860     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001289880
                  INT       -0.0001289880     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278975685
                  INT       -0.0278975685     RAT   1.0000000000
 IT   7  spin     DNS       -0.0032519222
                  INT       -0.0032519222     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000574355
                  INT       -0.0000574355     RAT   1.0000000000
 IT   8  charge   DNS       -0.0073706850
                  INT       -0.0073706850     RAT   1.0000000000
 IT   8  spin     DNS        0.0032002252
                  INT        0.0032002252     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001666354
                  INT       -0.0001666354     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0050930820
 <SCF>:     TOTDOSEF    33.5473188618  TOTDOSEFX   33.5473188618

 <CHRDNS>:  TOTNOS       9.0050930820  DQ           0.0050930820
 <CHRDNS>:  TOTDOS      33.5473188618  TOTDOSX     33.5473188618


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00509308 els.
 E_F CORRECTION     -0.00015182
 NEW FERMI ENERGY    0.69832504


  33 E= 0.6983 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   1.0489    0.0016  -0.0014  -0.00000  0.00000    -3.97 s      0.12
  p    1.7394   1.5391   -0.0349  -0.0056   0.00112  0.00001     0.03 ns     0.00
  d    1.7669   0.3376   -0.0168   0.0015  -0.00500 -0.00008    -0.02 cor    0.12
  f    0.3860   0.0603   -0.0091   0.0005  -0.00115  0.00001   -0.01
 sum   4.0780   2.9860   -0.0591  -0.0049  -0.00503 -0.00006    -3.96 v+c   -3.85
 E_band         1.28439562 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2216   0.5609   -0.0021  -0.0015   0.00000  0.00000    -7.37 s      1.55
  p    2.7587   0.6822   -0.1232  -0.0002   0.00155 -0.00004    -0.05 ns    -0.01
  d   15.5509   2.5982   -0.3652  -0.0195   0.02030 -0.00079    -0.11 cor    1.54
  f    0.4106   0.0670   -0.0096   0.0005  -0.00111  0.00001   -0.01
 sum  18.9418   3.9083   -0.5001  -0.0208   0.02073 -0.00083    -7.54 v+c   -6.00
 E_band         2.19633417 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2176   0.6028   -0.0015  -0.0018   0.00000  0.00000    -8.90 s      3.59
  p    2.6136   0.7458   -0.1141  -0.0014   0.00164 -0.00003    -0.02 ns    -0.02
  d   18.6763   3.5885   -0.2439  -0.0468   0.02840 -0.00002     0.15 cor    3.57
  f    0.3944   0.0638   -0.0093   0.0005  -0.00109  0.00001   -0.01
 sum  21.9018   5.0009   -0.3688  -0.0495   0.02896 -0.00004    -8.79 v+c   -5.22
 E_band         2.84530132 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2188   0.6345   -0.0024   0.0020   0.00000 -0.00000    13.18 s    -33.27
  p    2.5705   0.7843   -0.1221   0.0043   0.00189 -0.00008    -0.13 ns     0.15
  d   19.6477   4.6015   -1.0039   0.2443   0.13889 -0.00287    -2.09 cor  -33.12
  f    0.3793   0.0609   -0.0081   0.0006  -0.00102  0.00002   -0.01
 sum  22.8164   6.0813   -1.1364   0.2512   0.13976 -0.00293    10.95 v+c  -22.17
 E_band         3.48736536 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2185   1.0455    0.0024  -0.0015  -0.00000  0.00000    -4.03 s      0.11
  p    1.7152   1.5401   -0.0322  -0.0054   0.00098  0.00001     0.03 ns     0.00
  d    1.9107   0.3507   -0.0313   0.0017  -0.00556 -0.00010    -0.02 cor    0.11
  f    0.3812   0.0612   -0.0111   0.0006  -0.00121  0.00001   -0.01
 sum   4.2256   2.9974   -0.0722  -0.0046  -0.00578 -0.00009    -4.03 v+c   -3.92
 E_band         1.27794901 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2366   0.5574   -0.0018  -0.0014   0.00000  0.00000    -7.07 s      1.80
  p    2.5762   0.7006   -0.1107  -0.0005   0.00142 -0.00003    -0.03 ns    -0.01
  d   14.1410   2.5948   -0.3304  -0.0219   0.01709 -0.00065    -0.07 cor    1.79
  f    0.4121   0.0676   -0.0119   0.0006  -0.00124  0.00001   -0.01
 sum  17.3659   3.9204   -0.4548  -0.0233   0.01726 -0.00067    -7.18 v+c   -5.39
 E_band         2.18159501 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5987   -0.0013  -0.0017   0.00000  0.00000    -8.69 s      3.94
  p    2.4522   0.7621   -0.1018  -0.0016   0.00144 -0.00002    -0.01 ns    -0.02
  d   18.2845   3.5869   -0.2140  -0.0505   0.02062  0.00006     0.18 cor    3.92
  f    0.3954   0.0645   -0.0115   0.0005  -0.00120  0.00001   -0.01
 sum  21.3672   5.0122   -0.3286  -0.0533   0.02087  0.00004    -8.53 v+c   -4.61
 E_band         2.82830095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2382   0.6294   -0.0021   0.0023   0.00000 -0.00000    14.89 s    -35.88
  p    2.4229   0.7980   -0.1098   0.0046   0.00168 -0.00007    -0.13 ns     0.16
  d   20.8070   4.6045   -0.5885   0.2820   0.14732 -0.00364    -2.56 cor  -35.72
  f    0.3800   0.0616   -0.0102   0.0007  -0.00113  0.00001   -0.01
 sum  23.8481   6.0935   -0.7106   0.2896   0.14787 -0.00370    12.20 v+c  -23.52
 E_band         3.47472781 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5473   9.0000             0.0958           -0.00206
 E_band         4.89354260 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985951192240286     
 <SCF>:   QEL    21.908282792496301     
 <SCF>:   QEL    23.000869607253790     
 <SCF>:   QEL    24.081254348876648     
 <SCF>:   QEL    12.997427239482910     
 <SCF>:   QEL    21.920420628432399     
 <SCF>:   QEL    23.012213929015456     
 <SCF>:   QEL    24.093483509992879     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98595  -0.01405  -0.00000    1  -0.00210   0.00147
       2   721  22  21.90828  -0.09172   0.00000    1  -0.00210   0.00147
       3   721  23  23.00087   0.00087  -0.00000    1  -0.00210   0.00147
       4   721  24  24.08125   0.08125  -0.00000    1  -0.00210   0.00147
       5   721  13  12.99743  -0.00257  -0.00000    2   0.00210  -0.00147
       6   721  22  21.92042  -0.07958   0.00000    2   0.00210  -0.00147
       7   721  23  23.01221   0.01221   0.00000    2   0.00210  -0.00147
       8   721  24  24.09348   0.09348  -0.00000    2   0.00210  -0.00147

     total energy       -3090.29826879

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750658
 *******************************************************************************

     rms-error for type  1:  V =  1.8350D-02     B =  3.1019D-04
     rms-error for type  2:  V =  6.4470D-03     B =  1.1693D-03
     rms-error for type  3:  V =  1.7573D-02     B =  2.1398D-03
     rms-error for type  4:  V =  6.0627D-03     B =  1.5167D-02
     rms-error for type  5:  V =  1.1553D-02     B =  4.2097D-04
     rms-error for type  6:  V =  3.8456D-03     B =  1.1392D-03
     rms-error for type  7:  V =  1.3228D-02     B =  2.1728D-03
     rms-error for type  8:  V =  1.1418D-02     B =  1.3531D-02
     iter.  17     average:  V =  1.8350D-02     B =  1.5167D-02

     execution time for last iteration        11.192 sec


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


 *******************************************************************************
  17 ERR 0.183E-01 0.152E-01 EF  0.69833 -0.00015 D  33.547 M   0.0958  -0.0021
     ETOT      -3090.29826879    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394152     2     2    core     -
          Al     1  13   2  s  1/2      -6.753556     2     4    core     -
          Al     1  13   2  p  1/2      -3.996965
          Al     1  13   2  p  3/2      -3.964628     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636337     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146530     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702472
          Ti     2  22   2  p  3/2     -31.279465     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379831     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695279
          Ti     2  22   3  p  3/2      -1.647108     6    18    core     -

          V      3  23   1  s  1/2    -392.043544     2     2    core     -
          V      3  23   2  s  1/2     -42.998237     2     4    core     -
          V      3  23   2  p  1/2     -36.122714
          V      3  23   2  p  3/2     -35.602413     6    10    core     -
          V      3  23   3  s  1/2      -3.941775     2    12    core     -
          V      3  23   3  p  1/2      -2.085144
          V      3  23   3  p  3/2      -2.023651     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212841     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057357     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745708
          Cr     4  24   2  p  3/2     -40.112104     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493739     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463203
          Cr     4  24   3  p  3/2      -2.386449     6    18    core     -

          Al     5  13   1  s  1/2    -109.399946     2     2    core     -
          Al     5  13   2  s  1/2      -6.757836     2     4    core     -
          Al     5  13   2  p  1/2      -4.001292
          Al     5  13   2  p  3/2      -3.968947     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642541     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709244
          Ti     6  22   2  p  3/2     -31.286240     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385101     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700112
          Ti     6  22   3  p  3/2      -1.651897     6    18    core     -

          V      7  23   1  s  1/2    -392.049527     2     2    core     -
          V      7  23   2  s  1/2     -43.004452     2     4    core     -
          V      7  23   2  p  1/2     -36.128898
          V      7  23   2  p  3/2     -35.608598     6    10    core     -
          V      7  23   3  s  1/2      -3.947029     2    12    core     -
          V      7  23   3  p  1/2      -2.090099
          V      7  23   3  p  3/2      -2.028572     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216695     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060993     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749358
          Cr     8  24   2  p  3/2     -40.115753     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497096     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466399
          Cr     8  24   3  p  3/2      -2.389625     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39419153      -345272.381    -0.997
   1   1s1/2  1/2  -1   2    -109.39411265       345272.511     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.75360296       -23343.461    -1.000
   1   2s1/2  1/2  -1   3      -6.75350939        23343.449     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.96468431        -3545.397    -1.000
   1   2p3/2 -1/2  -2   4      -3.96464647        -1185.281    -0.330
   1   2p1/2 -1/2   1   5      -3.99694650        -6004.288     0.330
   1   2p3/2  1/2  -2   3      -3.96460871         1178.356     0.336
   1   2p1/2  1/2   1   3      -3.99698424         6011.201    -0.336
   1   2p3/2  3/2  -2   3      -3.96457104         3545.411     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.118
                                      (S)             0.118
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63634231     -1761355.386    -0.992
   2   1s1/2  1/2  -1   2    -355.63633206      1761355.361     0.992
                                                     -0.025     0.000

   2   2s1/2 -1/2  -1   8     -38.14670396      -154131.209    -0.999
   2   2s1/2  1/2  -1   3     -38.14635524       154133.060     0.999
                                                      1.851    -0.000

   2   2p3/2 -3/2  -2  10     -31.27960361       -25846.702    -0.998
   2   2p3/2 -1/2  -2   3     -31.27951117        -8620.354    -0.332
   2   2p1/2 -1/2   1   5     -31.70242721       -45064.194     0.331
   2   2p3/2  1/2  -2   3     -31.27941876         8610.895     0.333
   2   2p1/2  1/2   1   3     -31.70251785        45073.333    -0.332
   2   2p3/2  3/2  -2   3     -31.27932639        25847.018     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38034209       -21238.367    -1.000
   2   3s1/2  1/2  -1   3      -3.37932058        21238.184     1.000
                                                     -0.182     0.000

   2   3p3/2 -3/2  -2  14      -1.64761456        -2970.173    -1.000
   2   3p3/2 -1/2  -2   4      -1.64727197        -1008.130    -0.314
   2   3p1/2 -1/2   1   5      -1.69511498        -5175.487     0.314
   2   3p3/2  1/2  -2   3      -1.64693422          973.041     0.352
   2   3p1/2  1/2   1   3      -1.69545311         5210.619    -0.352
   2   3p3/2  3/2  -2   3      -1.64660111         2970.121     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.631
                                      (S)             1.644
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000759

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04355525     -2023733.416    -0.991
   3   1s1/2  1/2  -1   2    -392.04353207      2023733.535     0.991
                                                      0.119    -0.000

   3   2s1/2 -1/2  -1   7     -42.99872300      -180157.714    -0.998
   3   2s1/2  1/2  -1   3     -42.99775183       180162.946     0.998
                                                      5.232    -0.000

   3   2p3/2 -3/2  -2   9     -35.60279833       -30276.134    -0.998
   3   2p3/2 -1/2  -2   3     -35.60254143       -10104.736    -0.331
   3   2p1/2 -1/2   1   5     -36.12258896       -53002.207     0.330
   3   2p3/2  1/2  -2   3     -35.60228477        10079.703     0.334
   3   2p1/2  1/2   1   3     -36.12284043        53026.342    -0.333
   3   2p3/2  3/2  -2   3     -35.60202837        30277.020     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94303952       -25402.800    -1.000
   3   3s1/2  1/2  -1   3      -3.94051122        25401.309     1.000
                                                     -1.491     0.000

   3   3p3/2 -3/2  -2  14      -2.02489234        -3602.571    -1.000
   3   3p3/2 -1/2  -2   4      -2.02404231        -1244.095    -0.297
   3   3p1/2 -1/2   1   5      -2.08475143        -6284.090     0.296
   3   3p3/2  1/2  -2   4      -2.02321550         1162.312     0.368
   3   3p1/2  1/2   1   4      -2.08558044         6366.207    -0.368
   3   3p3/2  3/2  -2   3      -2.02241010         3602.227     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.839
                                      (S)             3.860
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000742

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21282787     -2312161.364    -0.990
   4   1s1/2  1/2  -1   2    -430.21285401      2312159.823     0.990
                                                     -1.541     0.000

   4   2s1/2 -1/2  -1   7     -48.05269939      -209137.838    -0.998
   4   2s1/2  1/2  -1   3     -48.06201465       209085.825     0.998
                                                    -52.013     0.000

   4   2p3/2 -3/2  -2   9     -40.10845900       -35191.458    -0.998
   4   2p3/2 -1/2  -2   4     -40.11087132       -11617.772    -0.343
   4   2p1/2 -1/2   1   5     -40.74691418       -61990.810     0.342
   4   2p3/2  1/2  -2   3     -40.11330164        11844.101     0.322
   4   2p1/2  1/2   1   3     -40.74453786        61773.396    -0.321
   4   2p3/2  3/2  -2   3     -40.11575037        35182.675     0.998
                                                      0.133     0.000

   4   3s1/2 -1/2  -1  11      -4.48279255       -29939.107    -1.000
   4   3s1/2  1/2  -1   3      -4.50468649        29961.665     1.000
                                                     22.558    -0.000

   4   3p3/2 -3/2  -2  14      -2.37581090        -4284.096    -1.000
   4   3p3/2 -1/2  -2   4      -2.38171571        -1215.346    -0.544
   4   3p1/2 -1/2   1   5      -2.46795388        -7782.284     0.544
   4   3p3/2  1/2  -2   4      -2.38857457         1902.615     0.059
   4   3p1/2  1/2   1   4      -2.46106253         7089.927    -0.059
   4   3p3/2  3/2  -2   3      -2.39708862         4289.191     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -30.857
                                      (S)           -30.996
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002264

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39998491      -345273.263    -0.997
   5   1s1/2  1/2  -1   2    -109.39990711       345273.385     0.997
                                                      0.123    -0.000

   5   2s1/2 -1/2  -1  12      -6.75788198       -23346.773    -1.000
   5   2s1/2  1/2  -1   3      -6.75779031        23346.758     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96900237        -3546.189    -1.000
   5   2p3/2 -1/2  -2   4      -3.96896535        -1185.468    -0.330
   5   2p1/2 -1/2   1   5      -4.00127397        -6005.691     0.330
   5   2p3/2  1/2  -2   3      -3.96892843         1178.695     0.336
   5   2p1/2  1/2   1   3      -4.00131088         6012.452    -0.336
   5   2p3/2  3/2  -2   3      -3.96889158         3546.202     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    -355.64254644     -1761354.816    -0.992
   6   1s1/2  1/2  -1   2    -355.64253508      1761354.810     0.992
                                                     -0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15357186      -154130.591    -0.999
   6   2s1/2  1/2  -1   3     -38.15317380       154132.706     0.999
                                                      2.115    -0.000

   6   2p3/2 -3/2  -2  10     -31.28639862       -25846.491    -0.998
   6   2p3/2 -1/2  -2   3     -31.28629293        -8620.970    -0.332
   6   2p1/2 -1/2   1   5     -31.70919218       -45063.202     0.331
   6   2p3/2  1/2  -2   3     -31.28618728         8610.156     0.333
   6   2p1/2  1/2   1   3     -31.70929582        45073.651    -0.333
   6   2p3/2  3/2  -2   3     -31.28608169        25846.852     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38568461       -21247.528    -1.000
   6   3s1/2  1/2  -1   3      -3.38451705        21247.317     1.000
                                                     -0.212     0.000

   6   3p3/2 -3/2  -2  15      -1.65247607        -2972.279    -1.000
   6   3p3/2 -1/2  -2   4      -1.65208369        -1011.501    -0.312
   6   3p1/2 -1/2   1   5      -1.69992455        -5176.397     0.311
   6   3p3/2  1/2  -2   3      -1.65169764          971.398     0.354
   6   3p1/2  1/2   1   3      -1.70031103         5216.550    -0.354
   6   3p3/2  3/2  -2   3      -1.65131764         2972.219     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.883
                                      (S)             1.897
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000838

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04953857     -2023733.401    -0.991
   7   1s1/2  1/2  -1   2    -392.04951484      2023733.540     0.991
                                                      0.139    -0.000

   7   2s1/2 -1/2  -1   7     -43.00498430      -180157.271    -0.998
   7   2s1/2  1/2  -1   3     -43.00392002       180163.012     0.998
                                                      5.742    -0.000

   7   2p3/2 -3/2  -2   9     -35.60901980       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60873834       -10105.911    -0.331
   7   2p1/2 -1/2   1   5     -36.12876011       -53000.910     0.330
   7   2p3/2  1/2  -2   3     -35.60845717        10078.487     0.334
   7   2p1/2  1/2   1   3     -36.12903559        53027.348    -0.333
   7   2p3/2  3/2  -2   3     -35.60817630        30276.985     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.94841256       -25409.654    -1.000
   7   3s1/2  1/2  -1   3      -3.94564463        25407.996     1.000
                                                     -1.658     0.000

   7   3p3/2 -3/2  -2  14      -2.02993043        -3604.247    -1.000
   7   3p3/2 -1/2  -2   4      -2.02899782        -1248.980    -0.293
   7   3p1/2 -1/2   1   5      -2.08967205        -6282.552     0.293
   7   3p3/2  1/2  -2   4      -2.02809310         1159.476     0.372
   7   3p1/2  1/2   1   4      -2.09057922         6372.430    -0.371
   7   3p3/2  3/2  -2   3      -2.02721390         3603.864     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.201
                                      (S)             4.223
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000768

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21667794     -2312162.152    -0.990
   8   1s1/2  1/2  -1   2    -430.21671170      2312160.462     0.990
                                                     -1.689     0.000

   8   2s1/2 -1/2  -1   7     -48.05590979      -209140.378    -0.998
   8   2s1/2  1/2  -1   3     -48.06607771       209083.659     0.998
                                                    -56.718     0.000

   8   2p3/2 -3/2  -2   9     -40.11177313       -35191.914    -0.998
   8   2p3/2 -1/2  -2   4     -40.11440512       -11607.767    -0.344
   8   2p1/2 -1/2   1   5     -40.75067691       -62000.535     0.343
   8   2p3/2  1/2  -2   3     -40.11705853        11854.880     0.322
   8   2p1/2  1/2   1   3     -40.74808238        61763.145    -0.321
   8   2p3/2  3/2  -2   3     -40.11973391        35182.336     0.998
                                                      0.145     0.000

   8   3s1/2 -1/2  -1  11      -4.48514982       -29941.381    -1.000
   8   3s1/2  1/2  -1   3      -4.50904208        29965.889     1.000
                                                     24.507    -0.000

   8   3p3/2 -3/2  -2  14      -2.37801400        -4284.769    -1.000
   8   3p3/2 -1/2  -2   4      -2.38435496        -1206.259    -0.559
   8   3p1/2 -1/2   1   5      -2.47168866        -7793.392     0.559
   8   3p3/2  1/2  -2   4      -2.39179501         1959.517     0.032
   8   3p1/2  1/2   1   4      -2.46421332         7034.606    -0.032
   8   3p3/2  3/2  -2   3      -2.40123818         4290.303     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -33.750
                                      (S)           -33.901
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002335


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318350672
                  INT       -0.0318350672     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003055148
                  INT       -0.0003055148     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000031855
                  INT        0.0000031855     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377344528
                  INT       -0.0377344528     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009555979
                  INT       -0.0009555979     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001605132
                  INT       -0.0001605132     RAT   1.0000000000
 IT   3  charge   DNS       -0.0170315787
                  INT       -0.0170315787     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027455421
                  INT       -0.0027455421     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000660922
                  INT       -0.0000660922     RAT   1.0000000000
 IT   4  charge   DNS        0.0033249885
                  INT        0.0033249885     RAT   1.0000000000
 IT   4  spin     DNS        0.0013536008
                  INT        0.0013536008     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000199678
                  INT       -0.0000199678     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321496917
                  INT       -0.0321496917     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002495313
                  INT       -0.0002495313     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000022431
                  INT       -0.0000022431     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432943057
                  INT       -0.0432943057     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013667205
                  INT       -0.0013667205     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001189128
                  INT       -0.0001189128     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278779176
                  INT       -0.0278779176     RAT   1.0000000000
 IT   7  spin     DNS       -0.0031175533
                  INT       -0.0031175533     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000492056
                  INT       -0.0000492056     RAT   1.0000000000
 IT   8  charge   DNS       -0.0073144204
                  INT       -0.0073144204     RAT   1.0000000000
 IT   8  spin     DNS        0.0031110271
                  INT        0.0031110271     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001565572
                  INT       -0.0001565572     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0064504604
 <SCF>:     TOTDOSEF    33.5314488095  TOTDOSEFX   33.5314488095

 <CHRDNS>:  TOTNOS       9.0064504604  DQ           0.0064504604
 <CHRDNS>:  TOTDOS      33.5314488095  TOTDOSX     33.5314488095


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00645046 els.
 E_F CORRECTION     -0.00019237
 NEW FERMI ENERGY    0.69813267


  33 E= 0.6981 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1858   1.0491    0.0016  -0.0013  -0.00000  0.00000    -3.68 s      0.12
  p    1.7398   1.5390   -0.0311  -0.0053   0.00105  0.00001     0.03 ns     0.00
  d    1.7664   0.3374   -0.0156   0.0014  -0.00471 -0.00007    -0.01 cor    0.12
  f    0.3858   0.0603   -0.0084   0.0005  -0.00109  0.00001   -0.01
 sum   4.0778   2.9858   -0.0534  -0.0048  -0.00475 -0.00006    -3.68 v+c   -3.56
 E_band         1.28386209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2217   0.5609   -0.0018  -0.0014   0.00000  0.00000    -7.00 s      1.64
  p    2.7581   0.6820   -0.1139  -0.0004   0.00147 -0.00004    -0.05 ns    -0.01
  d   15.5501   2.5982   -0.3424  -0.0193   0.01965 -0.00072    -0.10 cor    1.63
  f    0.4104   0.0670   -0.0088   0.0005  -0.00106  0.00001   -0.01
 sum  18.9403   3.9079   -0.4669  -0.0207   0.02006 -0.00076    -7.14 v+c   -5.51
 E_band         2.19551993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2176   0.6028   -0.0013  -0.0017   0.00000  0.00000    -8.62 s      3.86
  p    2.6128   0.7457   -0.1049  -0.0015   0.00155 -0.00003    -0.02 ns    -0.02
  d   18.6664   3.5888   -0.2183  -0.0472   0.02623  0.00005     0.17 cor    3.84
  f    0.3942   0.0638   -0.0086   0.0005  -0.00103  0.00001   -0.01
 sum  21.8910   5.0010   -0.3331  -0.0500   0.02675  0.00003    -8.47 v+c   -4.63
 E_band         2.84446773 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2188   0.6345   -0.0021   0.0018   0.00000 -0.00000    12.22 s    -31.00
  p    2.5702   0.7840   -0.1124   0.0038   0.00179 -0.00007    -0.12 ns     0.14
  d   19.6281   4.6025   -0.9304   0.2285   0.13047 -0.00269    -1.96 cor  -30.86
  f    0.3792   0.0609   -0.0075   0.0006  -0.00097  0.00001   -0.01
 sum  22.7963   6.0818   -1.0523   0.2348   0.13128 -0.00274    10.14 v+c  -20.72
 E_band         3.48684217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2185   1.0457    0.0024  -0.0014  -0.00000  0.00000    -3.72 s      0.11
  p    1.7155   1.5400   -0.0286  -0.0051   0.00092  0.00001     0.03 ns     0.00
  d    1.9105   0.3506   -0.0294   0.0015  -0.00518 -0.00010    -0.02 cor    0.11
  f    0.3810   0.0612   -0.0103   0.0005  -0.00114  0.00001   -0.01
 sum   4.2255   2.9974   -0.0660  -0.0044  -0.00540 -0.00008    -3.71 v+c   -3.60
 E_band         1.27743571 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2366   0.5573   -0.0015  -0.0014   0.00000  0.00000    -6.71 s      1.90
  p    2.5754   0.7004   -0.1018  -0.0006   0.00133 -0.00003    -0.03 ns    -0.01
  d   14.1383   2.5949   -0.3026  -0.0214   0.01621 -0.00058    -0.06 cor    1.88
  f    0.4119   0.0676   -0.0110   0.0005  -0.00116  0.00001   -0.01
 sum  17.3622   3.9202   -0.4170  -0.0229   0.01638 -0.00061    -6.80 v+c   -4.92
 E_band         2.18085733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5987   -0.0010  -0.0017   0.00000  0.00000    -8.42 s      4.22
  p    2.4513   0.7620   -0.0932  -0.0017   0.00135 -0.00002    -0.00 ns    -0.02
  d   18.2747   3.5870   -0.1880  -0.0506   0.01879  0.00012     0.20 cor    4.20
  f    0.3953   0.0645   -0.0107   0.0005  -0.00113  0.00001   -0.01
 sum  21.3562   5.0121   -0.2930  -0.0535   0.01901  0.00011    -8.23 v+c   -4.03
 E_band         2.82736364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6292   -0.0018   0.0022   0.00000 -0.00000    14.11 s    -33.90
  p    2.4224   0.7976   -0.1009   0.0042   0.00158 -0.00006    -0.12 ns     0.15
  d   20.7921   4.6052   -0.5467   0.2683   0.14015 -0.00346    -2.43 cor  -33.75
  f    0.3799   0.0616   -0.0095   0.0006  -0.00107  0.00001   -0.01
 sum  23.8327   6.0937   -0.6588   0.2753   0.14066 -0.00351    11.56 v+c  -22.19
 E_band         3.47400396 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5314   9.0000             0.0881           -0.00189
 E_band         4.89214079 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985806710662075     
 <SCF>:   QEL    21.907947804592361     
 <SCF>:   QEL    23.000970168685008     
 <SCF>:   QEL    24.081814142005602     
 <SCF>:   QEL    12.997387291216622     
 <SCF>:   QEL    21.920204746795985     
 <SCF>:   QEL    23.012108323266460     
 <SCF>:   QEL    24.093664433326115     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98581  -0.01419  -0.00000    1  -0.00204   0.00143
       2   721  22  21.90795  -0.09205   0.00000    1  -0.00204   0.00143
       3   721  23  23.00097   0.00097   0.00000    1  -0.00204   0.00143
       4   721  24  24.08181   0.08181   0.00000    1  -0.00204   0.00143
       5   721  13  12.99739  -0.00261  -0.00000    2   0.00204  -0.00143
       6   721  22  21.92020  -0.07980  -0.00000    2   0.00204  -0.00143
       7   721  23  23.01211   0.01211  -0.00000    2   0.00204  -0.00143
       8   721  24  24.09366   0.09366   0.00000    2   0.00204  -0.00143

     total energy       -3090.29829435

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750623
 *******************************************************************************

     rms-error for type  1:  V =  1.3339D-02     B =  3.2712D-04
     rms-error for type  2:  V =  8.7821D-03     B =  9.5013D-04
     rms-error for type  3:  V =  1.3773D-02     B =  1.6903D-03
     rms-error for type  4:  V =  4.0913D-03     B =  1.3565D-02
     rms-error for type  5:  V =  7.8429D-03     B =  4.4818D-04
     rms-error for type  6:  V =  3.9218D-03     B =  8.7425D-04
     rms-error for type  7:  V =  1.1275D-02     B =  1.6539D-03
     rms-error for type  8:  V =  1.2857D-02     B =  1.2053D-02
     iter.  18     average:  V =  1.3773D-02     B =  1.3565D-02

     execution time for last iteration        11.202 sec


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


 *******************************************************************************
  18 ERR 0.138E-01 0.136E-01 EF  0.69813 -0.00019 D  33.531 M   0.0881  -0.0019
     ETOT      -3090.29829435    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394352     2     2    core     -
          Al     1  13   2  s  1/2      -6.755583     2     4    core     -
          Al     1  13   2  p  1/2      -3.998792
          Al     1  13   2  p  3/2      -3.966458     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700931
          Ti     2  22   2  p  3/2     -31.277937     6    10    core     -
          Ti     2  22   3  s  1/2      -3.380048     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695505
          Ti     2  22   3  p  3/2      -1.647339     6    18    core     -

          V      3  23   1  s  1/2    -392.039805     2     2    core     -
          V      3  23   2  s  1/2     -42.996281     2     4    core     -
          V      3  23   2  p  1/2     -36.120510
          V      3  23   2  p  3/2     -35.600226     6    10    core     -
          V      3  23   3  s  1/2      -3.941863     2    12    core     -
          V      3  23   3  p  1/2      -2.085265
          V      3  23   3  p  3/2      -2.023784     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206227     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053477     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741439
          Cr     4  24   2  p  3/2     -40.107866     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493877     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463380
          Cr     4  24   3  p  3/2      -2.386649     6    18    core     -

          Al     5  13   1  s  1/2    -109.400628     2     2    core     -
          Al     5  13   2  s  1/2      -6.760223     2     4    core     -
          Al     5  13   2  p  1/2      -4.003486
          Al     5  13   2  p  3/2      -3.971144     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639831     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152254     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707916
          Ti     6  22   2  p  3/2     -31.284925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385369     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700379
          Ti     6  22   3  p  3/2      -1.652168     6    18    core     -

          V      7  23   1  s  1/2    -392.046200     2     2    core     -
          V      7  23   2  s  1/2     -43.002797     2     4    core     -
          V      7  23   2  p  1/2     -36.127011
          V      7  23   2  p  3/2     -35.606727     6    10    core     -
          V      7  23   3  s  1/2      -3.947194     2    12    core     -
          V      7  23   3  p  1/2      -2.090286
          V      7  23   3  p  3/2      -2.028769     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210487     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057414     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745406
          Cr     8  24   2  p  3/2     -40.111830     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497293     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466624
          Cr     8  24   3  p  3/2      -2.389871     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39439083      -345272.118    -0.997
   1   1s1/2  1/2  -1   2    -109.39431279       345272.250     0.997
                                                      0.131    -0.000

   1   2s1/2 -1/2  -1  12      -6.75562947       -23342.360    -1.000
   1   2s1/2  1/2  -1   3      -6.75553692        23342.349     1.000
                                                     -0.011    -0.000

   1   2p3/2 -3/2  -2  18      -3.96651396        -3545.107    -1.000
   1   2p3/2 -1/2  -2   4      -3.96647645        -1185.153    -0.330
   1   2p1/2 -1/2   1   5      -3.99877369        -6003.823     0.330
   1   2p3/2  1/2  -2   3      -3.96643904         1178.290     0.336
   1   2p1/2  1/2   1   3      -3.99881108         6010.673    -0.336
   1   2p3/2  3/2  -2   3      -3.96640171         3545.121     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.121
                                      (S)             0.120
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63334830     -1761353.781    -0.992
   2   1s1/2  1/2  -1   2    -355.63333847      1761353.761     0.992
                                                     -0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.14539458      -154127.756    -0.999
   2   2s1/2  1/2  -1   3     -38.14502082       154129.748     0.999
                                                      1.992    -0.000

   2   2p3/2 -3/2  -2  10     -31.27808582       -25845.907    -0.998
   2   2p3/2 -1/2  -2   3     -31.27798679        -8620.430    -0.332
   2   2p1/2 -1/2   1   5     -31.70088206       -45062.514     0.331
   2   2p3/2  1/2  -2   3     -31.27788781         8610.298     0.333
   2   2p1/2  1/2   1   3     -31.70097914        45072.302    -0.333
   2   2p3/2  3/2  -2   3     -31.27778888        25846.248     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38059646       -21236.461    -1.000
   2   3s1/2  1/2  -1   3      -3.37950014        21236.263     1.000
                                                     -0.198     0.000

   2   3p3/2 -3/2  -2  14      -1.64788300        -2969.852    -1.000
   2   3p3/2 -1/2  -2   4      -1.64751491        -1009.391    -0.313
   2   3p1/2 -1/2   1   5      -1.69532910        -5173.544     0.313
   2   3p3/2  1/2  -2   3      -1.64715241          971.728     0.353
   2   3p1/2  1/2   1   3      -1.69569201         5211.254    -0.353
   2   3p3/2  3/2  -2   3      -1.64679525         2969.796     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.760
                                      (S)             1.774
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000822

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03981636     -2023731.708    -0.991
   3   1s1/2  1/2  -1   2    -392.03979385      2023731.841     0.991
                                                      0.132    -0.000

   3   2s1/2 -1/2  -1   7     -42.99681667      -180153.393    -0.998
   3   2s1/2  1/2  -1   3     -42.99574436       180159.189     0.998
                                                      5.796    -0.000

   3   2p3/2 -3/2  -2   9     -35.60065075       -30275.179    -0.998
   3   2p3/2 -1/2  -2   3     -35.60036738       -10105.727    -0.331
   3   2p1/2 -1/2   1   5     -36.12037158       -52999.387     0.330
   3   2p3/2  1/2  -2   3     -35.60008431        10078.119     0.334
   3   2p1/2  1/2   1   3     -36.12064891        53026.001    -0.333
   3   2p3/2  3/2  -2   3     -35.59980155        30276.161     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94325735       -25399.406    -1.000
   3   3s1/2  1/2  -1   3      -3.94046775        25397.728     1.000
                                                     -1.678     0.000

   3   3p3/2 -3/2  -2  14      -2.02515257        -3601.949    -1.000
   3   3p3/2 -1/2  -2   4      -2.02421249        -1248.613    -0.293
   3   3p1/2 -1/2   1   5      -2.08483483        -6278.201     0.293
   3   3p3/2  1/2  -2   4      -2.02330077         1158.404     0.372
   3   3p1/2  1/2   1   4      -2.08574902         6368.789    -0.372
   3   3p3/2  3/2  -2   3      -2.02241499         3601.561     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.228
                                      (S)             4.251
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000815

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20622051     -2312157.924    -0.990
   4   1s1/2  1/2  -1   2    -430.20623404      2312156.567     0.990
                                                     -1.357     0.000

   4   2s1/2 -1/2  -1   7     -48.04929422      -209128.016    -0.998
   4   2s1/2  1/2  -1   3     -48.05766084       209081.200     0.998
                                                    -46.817     0.000

   4   2p3/2 -3/2  -2   9     -40.10459438       -35189.492    -0.998
   4   2p3/2 -1/2  -2   4     -40.10676128       -11628.484    -0.342
   4   2p1/2 -1/2   1   5     -40.74252058       -61977.385     0.341
   4   2p3/2  1/2  -2   3     -40.10894269        11831.628     0.324
   4   2p1/2  1/2   1   3     -40.74038777        61782.264    -0.322
   4   2p3/2  3/2  -2   3     -40.11113892        35181.588     0.998
                                                      0.120     0.000

   4   3s1/2 -1/2  -1  11      -4.48406698       -29933.136    -1.000
   4   3s1/2  1/2  -1   3      -4.50368783        29953.816     1.000
                                                     20.681    -0.000

   4   3p3/2 -3/2  -2  14      -2.37712215        -4283.068    -1.000
   4   3p3/2 -1/2  -2   4      -2.38251006        -1227.389    -0.525
   4   3p1/2 -1/2   1   5      -2.46753542        -7767.407     0.525
   4   3p3/2  1/2  -2   4      -2.38869250         1840.024     0.089
   4   3p1/2  1/2   1   4      -2.46132323         7150.106    -0.089
   4   3p3/2  3/2  -2   3      -2.39617764         4287.737     1.000
                                                      0.004    -0.000

  ---------------------------------------------------------
                                                    -27.370
                                      (S)           -27.493
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40066590      -345273.084    -0.997
   5   1s1/2  1/2  -1   2    -109.40058924       345273.207     0.997
                                                      0.123    -0.000

   5   2s1/2 -1/2  -1  12      -6.76026840       -23345.833    -1.000
   5   2s1/2  1/2  -1   3      -6.76017804        23345.821     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.97119841        -3545.938    -1.000
   5   2p3/2 -1/2  -2   4      -3.97116186        -1185.343    -0.330
   5   2p1/2 -1/2   1   5      -4.00346818        -6005.303     0.330
   5   2p3/2  1/2  -2   3      -3.97112539         1178.653     0.336
   5   2p1/2  1/2   1   3      -4.00350463         6011.980    -0.336
   5   2p3/2  3/2  -2   3      -3.97108900         3545.951     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63983625     -1761353.324    -0.992
   6   1s1/2  1/2  -1   2    -355.63982548      1761353.322     0.992
                                                     -0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15246496      -154127.357    -0.999
   6   2s1/2  1/2  -1   3     -38.15204296       154129.608     0.999
                                                      2.251    -0.000

   6   2p3/2 -3/2  -2  10     -31.28509310       -25845.741    -0.998
   6   2p3/2 -1/2  -2   3     -31.28498114        -8621.045    -0.332
   6   2p1/2 -1/2   1   5     -31.70786072       -45061.613     0.331
   6   2p3/2  1/2  -2   3     -31.28486923         8609.590     0.333
   6   2p1/2  1/2   1   3     -31.70797048        45072.680    -0.333
   6   2p3/2  3/2  -2   3     -31.28475738        25846.125     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38598875       -21245.974    -1.000
   6   3s1/2  1/2  -1   3      -3.38474977        21245.746     1.000
                                                     -0.228     0.000

   6   3p3/2 -3/2  -2  15      -1.65278296        -2972.034    -1.000
   6   3p3/2 -1/2  -2   4      -1.65236615        -1012.735    -0.310
   6   3p1/2 -1/2   1   5      -1.70018072        -5174.637     0.310
   6   3p3/2  1/2  -2   4      -1.65195649          970.176     0.356
   6   3p1/2  1/2   1   4      -1.70059084         5217.250    -0.355
   6   3p3/2  3/2  -2   3      -1.65155362         2971.970     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      2.005
                                      (S)             2.020
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000896

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04621108     -2023731.830    -0.991
   7   1s1/2  1/2  -1   2    -392.04618819      2023731.983     0.991
                                                      0.153    -0.000

   7   2s1/2 -1/2  -1   7     -43.00338138      -180153.264    -0.998
   7   2s1/2  1/2  -1   3     -43.00221336       180159.586     0.998
                                                      6.322    -0.000

   7   2p3/2 -3/2  -2   9     -35.60718971       -30275.121    -0.998
   7   2p3/2 -1/2  -2   3     -35.60688111       -10106.956    -0.331
   7   2p1/2 -1/2   1   5     -36.12686012       -52998.170     0.330
   7   2p3/2  1/2  -2   3     -35.60657287        10076.893     0.334
   7   2p1/2  1/2   1   3     -36.12716210        53027.149    -0.333
   7   2p3/2  3/2  -2   3     -35.60626498        30276.191     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94871146       -25406.805    -1.000
   7   3s1/2  1/2  -1   3      -3.94567590        25404.952     1.000
                                                     -1.854     0.000

   7   3p3/2 -3/2  -2  14      -2.03025753        -3603.741    -1.000
   7   3p3/2 -1/2  -2   4      -2.02923226        -1253.699    -0.289
   7   3p1/2 -1/2   1   5      -2.08982085        -6276.699     0.289
   7   3p3/2  1/2  -2   4      -2.02824065         1155.565     0.375
   7   3p1/2  1/2   1   4      -2.09081519         6375.253    -0.375
   7   3p3/2  3/2  -2   3      -2.02727958         3603.312     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.597
                                      (S)             4.621
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000839

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21047584     -2312158.854    -0.990
   8   1s1/2  1/2  -1   2    -430.21049779      2312157.326     0.990
                                                     -1.528     0.000

   8   2s1/2 -1/2  -1   7     -48.05273580      -209131.284    -0.998
   8   2s1/2  1/2  -1   3     -48.06209331       209078.992     0.998
                                                    -52.292     0.000

   8   2p3/2 -3/2  -2   9     -40.10816928       -35190.080    -0.998
   8   2p3/2 -1/2  -2   4     -40.11059175       -11616.841    -0.343
   8   2p1/2 -1/2   1   5     -40.74661740       -61988.820     0.342
   8   2p3/2  1/2  -2   3     -40.11303238        11844.131     0.322
   8   2p1/2  1/2   1   3     -40.74423106        61770.493    -0.321
   8   2p3/2  3/2  -2   3     -40.11549157        35181.251     0.998
                                                      0.134     0.000

   8   3s1/2 -1/2  -1  11      -4.48632032       -29935.871    -1.000
   8   3s1/2  1/2  -1   3      -4.50826532        29958.832     1.000
                                                     22.962    -0.000

   8   3p3/2 -3/2  -2  14      -2.37921201        -4283.836    -1.000
   8   3p3/2 -1/2  -2   4      -2.38512607        -1215.068    -0.544
   8   3p1/2 -1/2   1   5      -2.47138629        -7782.060     0.544
   8   3p3/2  1/2  -2   4      -2.39199723         1903.691     0.058
   8   3p1/2  1/2   1   4      -2.46448211         7088.257    -0.058
   8   3p3/2  3/2  -2   3      -2.40053066         4289.019     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -30.722
                                      (S)           -30.858
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002133


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318295053
                  INT       -0.0318295053     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002741098
                  INT       -0.0002741098     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000024050
                  INT        0.0000024050     RAT   1.0000000000
 IT   2  charge   DNS       -0.0376759790
                  INT       -0.0376759790     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009368681
                  INT       -0.0009368681     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001416003
                  INT       -0.0001416003     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169875913
                  INT       -0.0169875913     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026306646
                  INT       -0.0026306646     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000508408
                  INT       -0.0000508408     RAT   1.0000000000
 IT   4  charge   DNS        0.0034447137
                  INT        0.0034447137     RAT   1.0000000000
 IT   4  spin     DNS        0.0011632280
                  INT        0.0011632280     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000142750
                  INT       -0.0000142750     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321464855
                  INT       -0.0321464855     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002260315
                  INT       -0.0002260315     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000025411
                  INT       -0.0000025411     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432474921
                  INT       -0.0432474921     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012858579
                  INT       -0.0012858579     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001035250
                  INT       -0.0001035250     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278376223
                  INT       -0.0278376223     RAT   1.0000000000
 IT   7  spin     DNS       -0.0029031299
                  INT       -0.0029031299     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000369640
                  INT       -0.0000369640     RAT   1.0000000000
 IT   8  charge   DNS       -0.0072348074
                  INT       -0.0072348074     RAT   1.0000000000
 IT   8  spin     DNS        0.0029757046
                  INT        0.0029757046     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001415684
                  INT       -0.0001415684     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0083601172
 <SCF>:     TOTDOSEF    33.5090633161  TOTDOSEFX   33.5090633161

 <CHRDNS>:  TOTNOS       9.0083601172  DQ           0.0083601172
 <CHRDNS>:  TOTDOS      33.5090633161  TOTDOSX     33.5090633161


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00836012 els.
 E_F CORRECTION     -0.00024949
 NEW FERMI ENERGY    0.69788318


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1858   1.0492    0.0016  -0.0012  -0.00000  0.00000    -3.25 s      0.12
  p    1.7403   1.5386   -0.0253  -0.0048   0.00095  0.00001     0.03 ns     0.00
  d    1.7657   0.3372   -0.0137   0.0011  -0.00426 -0.00007    -0.01 cor    0.12
  f    0.3855   0.0603   -0.0073   0.0004  -0.00099  0.00001   -0.01
 sum   4.0773   2.9853   -0.0447  -0.0044  -0.00430 -0.00005    -3.24 v+c   -3.12
 E_band         1.28310684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2216   0.5608   -0.0014  -0.0013   0.00000  0.00000    -6.41 s      1.77
  p    2.7571   0.6817   -0.0996  -0.0006   0.00134 -0.00004    -0.04 ns    -0.01
  d   15.5471   2.5984   -0.3075  -0.0189   0.01857 -0.00062    -0.08 cor    1.76
  f    0.4102   0.0670   -0.0077   0.0004  -0.00097  0.00001   -0.01
 sum  18.9360   3.9079   -0.4161  -0.0204   0.01895 -0.00065    -6.53 v+c   -4.77
 E_band         2.19463383 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2175   0.6028   -0.0009  -0.0016   0.00000  0.00000    -8.16 s      4.25
  p    2.6115   0.7455   -0.0910  -0.0017   0.00141 -0.00003    -0.01 ns    -0.02
  d   18.6507   3.5889   -0.1801  -0.0477   0.02287  0.00015     0.20 cor    4.23
  f    0.3941   0.0638   -0.0075   0.0004  -0.00095  0.00001   -0.01
 sum  21.8737   5.0010   -0.2795  -0.0506   0.02334  0.00013    -7.98 v+c   -3.75
 E_band         2.84330288 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2189   0.6344   -0.0016   0.0016   0.00000 -0.00000    10.75 s    -27.49
  p    2.5697   0.7835   -0.0977   0.0032   0.00162 -0.00006    -0.10 ns     0.12
  d   19.6022   4.6034   -0.8179   0.2041   0.11738 -0.00240    -1.75 cor  -27.37
  f    0.3789   0.0609   -0.0065   0.0005  -0.00089  0.00001   -0.01
 sum  22.7697   6.0822   -0.9236   0.2094   0.11811 -0.00245     8.89 v+c  -18.48
 E_band         3.48601390 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2185   1.0460    0.0023  -0.0012  -0.00000  0.00000    -3.23 s      0.11
  p    1.7153   1.5401   -0.0232  -0.0046   0.00082  0.00001     0.02 ns     0.00
  d    1.9104   0.3504   -0.0264   0.0012  -0.00460 -0.00009    -0.01 cor    0.11
  f    0.3808   0.0612   -0.0091   0.0004  -0.00102  0.00000   -0.01
 sum   4.2251   2.9977   -0.0564  -0.0041  -0.00481 -0.00008    -3.22 v+c   -3.11
 E_band         1.27686278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2365   0.5573   -0.0011  -0.0013   0.00000  0.00000    -6.14 s      2.02
  p    2.5742   0.7001   -0.0884  -0.0008   0.00120 -0.00003    -0.02 ns    -0.01
  d   14.1338   2.5951   -0.2599  -0.0207   0.01480 -0.00049    -0.04 cor    2.01
  f    0.4117   0.0676   -0.0097   0.0004  -0.00105  0.00000   -0.01
 sum  17.3562   3.9201   -0.3590  -0.0223   0.01496 -0.00051    -6.21 v+c   -4.21
 E_band         2.17998969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5987   -0.0006  -0.0016   0.00000  0.00000    -7.97 s      4.62
  p    2.4500   0.7618   -0.0803  -0.0018   0.00121 -0.00002     0.00 ns    -0.02
  d   18.2606   3.5875   -0.1488  -0.0506   0.01594  0.00022     0.23 cor    4.60
  f    0.3952   0.0645   -0.0094   0.0004  -0.00102  0.00000   -0.01
 sum  21.3406   5.0124   -0.2391  -0.0537   0.01613  0.00021    -7.75 v+c   -3.15
 E_band         2.82639324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2382   0.6291   -0.0013   0.0020   0.00000 -0.00000    12.93 s    -30.86
  p    2.4220   0.7971   -0.0874   0.0036   0.00142 -0.00006    -0.10 ns     0.14
  d   20.7742   4.6058   -0.4832   0.2471   0.12897 -0.00317    -2.23 cor  -30.72
  f    0.3796   0.0616   -0.0083   0.0005  -0.00096  0.00001   -0.01
 sum  23.8141   6.0936   -0.5802   0.2533   0.12943 -0.00322    10.59 v+c  -20.13
 E_band         3.47298145 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5091   9.0000             0.0764           -0.00164
 E_band         4.89036860 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985333111614882     
 <SCF>:   QEL    21.907859650027380     
 <SCF>:   QEL    23.001013396131846     
 <SCF>:   QEL    24.082175780679975     
 <SCF>:   QEL    12.997654520540060     
 <SCF>:   QEL    21.920072329694388     
 <SCF>:   QEL    23.012379992172001     
 <SCF>:   QEL    24.093551189622534     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98533  -0.01467   0.00000    1  -0.00210   0.00147
       2   721  22  21.90786  -0.09214  -0.00000    1  -0.00210   0.00147
       3   721  23  23.00101   0.00101  -0.00000    1  -0.00210   0.00147
       4   721  24  24.08218   0.08218  -0.00000    1  -0.00210   0.00147
       5   721  13  12.99765  -0.00235   0.00000    2   0.00210  -0.00147
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00210  -0.00147
       7   721  23  23.01238   0.01238  -0.00000    2   0.00210  -0.00147
       8   721  24  24.09355   0.09355  -0.00000    2   0.00210  -0.00147

     total energy       -3090.29832637

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750581
 *******************************************************************************

     rms-error for type  1:  V =  4.4869D-03     B =  4.4042D-04
     rms-error for type  2:  V =  6.0119D-03     B =  6.5464D-04
     rms-error for type  3:  V =  7.9663D-03     B =  1.0170D-03
     rms-error for type  4:  V =  8.5720D-03     B =  1.1213D-02
     rms-error for type  5:  V =  2.9032D-03     B =  5.3468D-04
     rms-error for type  6:  V =  3.6935D-03     B =  5.6808D-04
     rms-error for type  7:  V =  5.1938D-03     B =  8.9148D-04
     rms-error for type  8:  V =  9.1967D-03     B =  9.8951D-03
     iter.  19     average:  V =  9.1967D-03     B =  1.1213D-02

     execution time for last iteration        11.205 sec


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


 *******************************************************************************
  19 ERR 0.920E-02 0.112E-01 EF  0.69788 -0.00025 D  33.509 M   0.0764  -0.0016
     ETOT      -3090.29832637    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394229     2     2    core     -
          Al     1  13   2  s  1/2      -6.755598     2     4    core     -
          Al     1  13   2  p  1/2      -3.998790
          Al     1  13   2  p  3/2      -3.966456     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632977     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144893     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700606
          Ti     2  22   2  p  3/2     -31.277613     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379945     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695416
          Ti     2  22   3  p  3/2      -1.647252     6    18    core     -

          V      3  23   1  s  1/2    -392.039570     2     2    core     -
          V      3  23   2  s  1/2     -42.996041     2     4    core     -
          V      3  23   2  p  1/2     -36.120267
          V      3  23   2  p  3/2     -35.599984     6    10    core     -
          V      3  23   3  s  1/2      -3.941786     2    12    core     -
          V      3  23   3  p  1/2      -2.085200
          V      3  23   3  p  3/2      -2.023721     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206313     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053404     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741384
          Cr     4  24   2  p  3/2     -40.107810     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493848     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463355
          Cr     4  24   3  p  3/2      -2.386625     6    18    core     -

          Al     5  13   1  s  1/2    -109.400711     2     2    core     -
          Al     5  13   2  s  1/2      -6.760404     2     4    core     -
          Al     5  13   2  p  1/2      -4.003652
          Al     5  13   2  p  3/2      -3.971310     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639538     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152003     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707656
          Ti     6  22   2  p  3/2     -31.284666     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385290     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700310
          Ti     6  22   3  p  3/2      -1.652101     6    18    core     -

          V      7  23   1  s  1/2    -392.046020     2     2    core     -
          V      7  23   2  s  1/2     -43.002607     2     4    core     -
          V      7  23   2  p  1/2     -36.126819
          V      7  23   2  p  3/2     -35.606535     6    10    core     -
          V      7  23   3  s  1/2      -3.947129     2    12    core     -
          V      7  23   3  p  1/2      -2.090229
          V      7  23   3  p  3/2      -2.028713     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210609     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057377     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745386
          Cr     8  24   2  p  3/2     -40.111810     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497272     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466604
          Cr     8  24   3  p  3/2      -2.389852     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39426721      -345272.145    -0.997
   1   1s1/2  1/2  -1   2    -109.39419051       345272.274     0.997
                                                      0.129    -0.000

   1   2s1/2 -1/2  -1  12      -6.75564353       -23342.220    -1.000
   1   2s1/2  1/2  -1   3      -6.75555255        23342.210     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96651120        -3545.074    -1.000
   1   2p3/2 -1/2  -2   4      -3.96647432        -1185.085    -0.330
   1   2p1/2 -1/2   1   5      -3.99877182        -6003.824     0.330
   1   2p3/2  1/2  -2   3      -3.96643752         1178.335     0.336
   1   2p1/2  1/2   1   3      -3.99880860         6010.561    -0.336
   1   2p3/2  3/2  -2   3      -3.96640080         3545.088     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    -355.63298161     -1761353.793    -0.992
   2   1s1/2  1/2  -1   2    -355.63297187      1761353.775     0.992
                                                     -0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.14508043      -154127.556    -0.999
   2   2s1/2  1/2  -1   3     -38.14470507       154129.558     0.999
                                                      2.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27776217       -25845.868    -0.998
   2   2p3/2 -1/2  -2   3     -31.27766272        -8620.440    -0.332
   2   2p1/2 -1/2   1   5     -31.70055688       -45062.427     0.331
   2   2p3/2  1/2  -2   3     -31.27756331         8610.264     0.333
   2   2p1/2  1/2   1   3     -31.70065439        45072.257    -0.333
   2   2p3/2  3/2  -2   3     -31.27746394        25846.210     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38049568       -21235.893    -1.000
   2   3s1/2  1/2  -1   3      -3.37939417        21235.694     1.000
                                                     -0.199     0.000

   2   3p3/2 -3/2  -2  14      -1.64779816        -2969.736    -1.000
   2   3p3/2 -1/2  -2   4      -1.64742828        -1009.449    -0.313
   2   3p1/2 -1/2   1   5      -1.69523888        -5173.247     0.313
   2   3p3/2  1/2  -2   3      -1.64706403          971.605     0.353
   2   3p1/2  1/2   1   3      -1.69560354         5211.138    -0.353
   2   3p3/2  3/2  -2   3      -1.64670518         2969.680     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.771
                                      (S)             1.785
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000829

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03958068     -2023731.798    -0.991
   3   1s1/2  1/2  -1   2    -392.03955853      2023731.933     0.991
                                                      0.135    -0.000

   3   2s1/2 -1/2  -1   7     -42.99658446      -180153.268    -0.998
   3   2s1/2  1/2  -1   3     -42.99549772       180159.147     0.998
                                                      5.879    -0.000

   3   2p3/2 -3/2  -2   9     -35.60041383       -30275.159    -0.998
   3   2p3/2 -1/2  -2   3     -35.60012670       -10105.906    -0.331
   3   2p1/2 -1/2   1   5     -36.12012699       -52999.188     0.330
   3   2p3/2  1/2  -2   3     -35.59983989        10077.932     0.334
   3   2p1/2  1/2   1   3     -36.12040798        53026.154    -0.333
   3   2p3/2  3/2  -2   3     -35.59955338        30276.155     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94319977       -25398.878    -1.000
   3   3s1/2  1/2  -1   3      -3.94037264        25397.171     1.000
                                                     -1.708     0.000

   3   3p3/2 -3/2  -2  14      -2.02510773        -3601.842    -1.000
   3   3p3/2 -1/2  -2   4      -2.02415472        -1249.259    -0.292
   3   3p1/2 -1/2   1   5      -2.08476440        -6277.324     0.292
   3   3p3/2  1/2  -2   4      -2.02323083         1157.842     0.372
   3   3p1/2  1/2   1   4      -2.08569080         6369.126    -0.372
   3   3p3/2  3/2  -2   3      -2.02233356         3601.447     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.283
                                      (S)             4.306
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000825

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20630658     -2312158.167    -0.990
   4   1s1/2  1/2  -1   2    -430.20631875      2312156.850     0.990
                                                     -1.318     0.000

   4   2s1/2 -1/2  -1   7     -48.04933236      -209127.662    -0.998
   4   2s1/2  1/2  -1   3     -48.05747646       209082.079     0.998
                                                    -45.583     0.000

   4   2p3/2 -3/2  -2   9     -40.10462489       -35189.453    -0.998
   4   2p3/2 -1/2  -2   4     -40.10673439       -11631.133    -0.341
   4   2p1/2 -1/2   1   5     -40.74243595       -61974.977     0.340
   4   2p3/2  1/2  -2   3     -40.10885764        11828.859     0.324
   4   2p1/2  1/2   1   3     -40.74036003        61785.062    -0.323
   4   2p3/2  3/2  -2   3     -40.11099492        35181.757     0.998
                                                      0.116     0.000

   4   3s1/2 -1/2  -1  11      -4.48430071       -29933.075    -1.000
   4   3s1/2  1/2  -1   3      -4.50339544        29953.259     1.000
                                                     20.184    -0.000

   4   3p3/2 -3/2  -2  14      -2.37735381        -4283.070    -1.000
   4   3p3/2 -1/2  -2   4      -2.38261957        -1230.516    -0.521
   4   3p1/2 -1/2   1   5      -2.46737519        -7764.109     0.521
   4   3p3/2  1/2  -2   4      -2.38864414         1826.044     0.096
   4   3p1/2  1/2   1   4      -2.46132160         7164.028    -0.096
   4   3p3/2  3/2  -2   3      -2.39589661         4287.627     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -26.597
                                      (S)           -26.717
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001960

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40074894      -345273.135    -0.997
   5   1s1/2  1/2  -1   2    -109.40067371       345273.256     0.997
                                                      0.122    -0.000

   5   2s1/2 -1/2  -1  12      -6.76044802       -23345.756    -1.000
   5   2s1/2  1/2  -1   3      -6.76035932        23345.744     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.97136339        -3545.920    -1.000
   5   2p3/2 -1/2  -2   4      -3.97132749        -1185.277    -0.330
   5   2p1/2 -1/2   1   5      -4.00363425        -6005.333     0.330
   5   2p3/2  1/2  -2   3      -3.97129166         1178.706     0.336
   5   2p1/2  1/2   1   3      -4.00367006         6011.891    -0.336
   5   2p3/2  3/2  -2   3      -3.97125592         3545.933     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63954297     -1761353.346    -0.992
   6   1s1/2  1/2  -1   2    -355.63953236      1761353.345     0.992
                                                     -0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15221371      -154127.198    -0.999
   6   2s1/2  1/2  -1   3     -38.15179141       154129.452     0.999
                                                      2.254    -0.000

   6   2p3/2 -3/2  -2  10     -31.28483393       -25845.709    -0.998
   6   2p3/2 -1/2  -2   3     -31.28472188        -8621.039    -0.332
   6   2p1/2 -1/2   1   5     -31.70760083       -45061.555     0.331
   6   2p3/2  1/2  -2   3     -31.28460990         8609.575     0.333
   6   2p1/2  1/2   1   3     -31.70771067        45072.630    -0.333
   6   2p3/2  3/2  -2   3     -31.28449797        25846.093     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38590992       -21245.525    -1.000
   6   3s1/2  1/2  -1   3      -3.38466951        21245.297     1.000
                                                     -0.229     0.000

   6   3p3/2 -3/2  -2  15      -1.65271594        -2971.944    -1.000
   6   3p3/2 -1/2  -2   4      -1.65229861        -1012.733    -0.310
   6   3p1/2 -1/2   1   5      -1.70011121        -5174.454     0.310
   6   3p3/2  1/2  -2   4      -1.65188845          970.122     0.356
   6   3p1/2  1/2   1   4      -1.70052183         5217.118    -0.355
   6   3p3/2  3/2  -2   3      -1.65148510         2971.881     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.010
                                      (S)             2.025
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000900

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04603120     -2023731.924    -0.991
   7   1s1/2  1/2  -1   2    -392.04600875      2023732.079     0.991
                                                      0.155    -0.000

   7   2s1/2 -1/2  -1   7     -43.00319794      -180153.177    -0.998
   7   2s1/2  1/2  -1   3     -43.00201679       180159.575     0.998
                                                      6.398    -0.000

   7   2p3/2 -3/2  -2   9     -35.60700282       -30275.107    -0.998
   7   2p3/2 -1/2  -2   3     -35.60669082       -10107.120    -0.331
   7   2p1/2 -1/2   1   5     -36.12666637       -52997.998     0.330
   7   2p3/2  1/2  -2   3     -35.60637919        10076.726     0.334
   7   2p1/2  1/2   1   3     -36.12697167        53027.295    -0.333
   7   2p3/2  3/2  -2   3     -35.60606792        30276.191     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94866334       -25406.399    -1.000
   7   3s1/2  1/2  -1   3      -3.94559370        25404.517     1.000
                                                     -1.882     0.000

   7   3p3/2 -3/2  -2  14      -2.03021861        -3603.660    -1.000
   7   3p3/2 -1/2  -2   4      -2.02918154        -1254.297    -0.289
   7   3p1/2 -1/2   1   5      -2.08975906        -6275.925     0.288
   7   3p3/2  1/2  -2   4      -2.02817890         1155.066     0.376
   7   3p1/2  1/2   1   4      -2.09076447         6375.581    -0.375
   7   3p3/2  3/2  -2   3      -2.02720747         3603.225     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.646
                                      (S)             4.670
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000849

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21059860     -2312159.098    -0.990
   8   1s1/2  1/2  -1   2    -430.21061934      2312157.605     0.990
                                                     -1.494     0.000

   8   2s1/2 -1/2  -1   7     -48.05279431      -209131.035    -0.998
   8   2s1/2  1/2  -1   3     -48.06196015       209079.804     0.998
                                                    -51.231     0.000

   8   2p3/2 -3/2  -2   9     -40.10822396       -35190.058    -0.998
   8   2p3/2 -1/2  -2   4     -40.11059705       -11619.119    -0.343
   8   2p1/2 -1/2   1   5     -40.74657303       -61986.774     0.341
   8   2p3/2  1/2  -2   3     -40.11298756        11841.741     0.323
   8   2p1/2  1/2   1   3     -40.74423570        61772.933    -0.322
   8   2p3/2  3/2  -2   3     -40.11539588        35181.408     0.998
                                                      0.131     0.000

   8   3s1/2 -1/2  -1  11      -4.48652589       -29935.872    -1.000
   8   3s1/2  1/2  -1   3      -4.50801756        29958.413     1.000
                                                     22.541    -0.000

   8   3p3/2 -3/2  -2  14      -2.37941390        -4283.851    -1.000
   8   3p3/2 -1/2  -2   4      -2.38522692        -1217.373    -0.540
   8   3p1/2 -1/2   1   5      -2.47124635        -7779.639     0.540
   8   3p3/2  1/2  -2   4      -2.39196468         1891.082     0.064
   8   3p1/2  1/2   1   4      -2.46447618         7100.844    -0.064
   8   3p3/2  3/2  -2   3      -2.40029056         4288.939     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -30.050
                                      (S)           -30.184
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002089


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318018896
                  INT       -0.0318018896     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002658013
                  INT       -0.0002658013     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000024413
                  INT        0.0000024413     RAT   1.0000000000
 IT   2  charge   DNS       -0.0378441725
                  INT       -0.0378441725     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009122365
                  INT       -0.0009122365     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001382793
                  INT       -0.0001382793     RAT   1.0000000000
 IT   3  charge   DNS       -0.0170762621
                  INT       -0.0170762621     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025896001
                  INT       -0.0025896001     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000490788
                  INT       -0.0000490788     RAT   1.0000000000
 IT   4  charge   DNS        0.0035122052
                  INT        0.0035122052     RAT   1.0000000000
 IT   4  spin     DNS        0.0011664686
                  INT        0.0011664686     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000164807
                  INT       -0.0000164807     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321284162
                  INT       -0.0321284162     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002191361
                  INT       -0.0002191361     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000023369
                  INT       -0.0000023369     RAT   1.0000000000
 IT   6  charge   DNS       -0.0433252404
                  INT       -0.0433252404     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012503739
                  INT       -0.0012503739     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001007626
                  INT       -0.0001007626     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278694074
                  INT       -0.0278694074     RAT   1.0000000000
 IT   7  spin     DNS       -0.0028414456
                  INT       -0.0028414456     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000353374
                  INT       -0.0000353374     RAT   1.0000000000
 IT   8  charge   DNS       -0.0071753365
                  INT       -0.0071753365     RAT   1.0000000000
 IT   8  spin     DNS        0.0029791577
                  INT        0.0029791577     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001411143
                  INT       -0.0001411143     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9992908581
 <SCF>:     TOTDOSEF    33.5888962063  TOTDOSEFX   33.5888962063

 <CHRDNS>:  TOTNOS       8.9992908581  DQ          -0.0007091419
 <CHRDNS>:  TOTDOS      33.5888962063  TOTDOSX     33.5888962063


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00070914 els.
 E_F CORRECTION      0.00002111
 NEW FERMI ENERGY    0.69790430


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1861   1.0492    0.0016  -0.0012  -0.00000  0.00000    -3.15 s      0.12
  p    1.7481   1.5385   -0.0244  -0.0047   0.00093  0.00001     0.02 ns     0.00
  d    1.7656   0.3372   -0.0134   0.0011  -0.00414 -0.00007    -0.01 cor    0.12
  f    0.3861   0.0603   -0.0071   0.0004  -0.00097  0.00001   -0.01
 sum   4.0859   2.9852   -0.0433  -0.0043  -0.00418 -0.00005    -3.14 v+c   -3.02
 E_band         1.28314475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2224   0.5608   -0.0013  -0.0013   0.00000  0.00000    -6.28 s      1.78
  p    2.7682   0.6818   -0.0965  -0.0006   0.00130 -0.00004    -0.04 ns    -0.01
  d   15.5706   2.5982   -0.3001  -0.0187   0.01790 -0.00060    -0.07 cor    1.77
  f    0.4109   0.0670   -0.0075   0.0004  -0.00095  0.00001   -0.01
 sum  18.9720   3.9078   -0.4054  -0.0202   0.01826 -0.00063    -6.39 v+c   -4.62
 E_band         2.19464211 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   0.6028   -0.0008  -0.0016   0.00000  0.00000    -8.04 s      4.31
  p    2.6229   0.7457   -0.0882  -0.0017   0.00137 -0.00002    -0.01 ns    -0.02
  d   18.6997   3.5889   -0.1748  -0.0476   0.02194  0.00017     0.20 cor    4.28
  f    0.3947   0.0638   -0.0073   0.0004  -0.00092  0.00001   -0.01
 sum  21.9355   5.0012   -0.2711  -0.0505   0.02239  0.00015    -7.85 v+c   -3.57
 E_band         2.84344624 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2195   0.6344   -0.0015   0.0016   0.00000 -0.00000    10.43 s    -26.72
  p    2.5815   0.7836   -0.0948   0.0031   0.00158 -0.00006    -0.10 ns     0.12
  d   19.6601   4.6034   -0.8000   0.1985   0.11464 -0.00233    -1.70 cor  -26.60
  f    0.3795   0.0609   -0.0063   0.0005  -0.00087  0.00001   -0.01
 sum  22.8407   6.0822   -0.9026   0.2036   0.11535 -0.00238     8.63 v+c  -17.97
 E_band         3.48620698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2187   1.0460    0.0022  -0.0011  -0.00000  0.00000    -3.12 s      0.11
  p    1.7225   1.5402   -0.0223  -0.0045   0.00080  0.00001     0.02 ns     0.00
  d    1.9112   0.3505   -0.0257   0.0012  -0.00447 -0.00009    -0.01 cor    0.11
  f    0.3816   0.0612   -0.0089   0.0004  -0.00099  0.00000   -0.01
 sum   4.2340   2.9979   -0.0546  -0.0041  -0.00466 -0.00007    -3.11 v+c   -3.00
 E_band         1.27699359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2372   0.5573   -0.0010  -0.0012   0.00000  0.00000    -6.01 s      2.02
  p    2.5847   0.7002   -0.0856  -0.0008   0.00117 -0.00002    -0.02 ns    -0.01
  d   14.1541   2.5951   -0.2516  -0.0204   0.01421 -0.00047    -0.04 cor    2.01
  f    0.4126   0.0676   -0.0095   0.0004  -0.00102  0.00000   -0.01
 sum  17.3885   3.9201   -0.3476  -0.0220   0.01436 -0.00049    -6.07 v+c   -4.06
 E_band         2.18006268 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2355   0.5987   -0.0006  -0.0016   0.00000  0.00000    -7.85 s      4.67
  p    2.4607   0.7619   -0.0777  -0.0018   0.00118 -0.00001     0.00 ns    -0.02
  d   18.2952   3.5874   -0.1436  -0.0504   0.01518  0.00024     0.23 cor    4.65
  f    0.3959   0.0645   -0.0092   0.0004  -0.00099  0.00000   -0.01
 sum  21.3872   5.0124   -0.2311  -0.0534   0.01537  0.00023    -7.62 v+c   -2.98
 E_band         2.82646377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2389   0.6290   -0.0012   0.0020   0.00000 -0.00000    12.68 s    -30.18
  p    2.4330   0.7971   -0.0847   0.0035   0.00138 -0.00006    -0.10 ns     0.13
  d   20.8170   4.6056   -0.4757   0.2422   0.12641 -0.00311    -2.19 cor  -30.05
  f    0.3804   0.0616   -0.0081   0.0005  -0.00093  0.00001   -0.01
 sum  23.8692   6.0933   -0.5697   0.2482   0.12686 -0.00315    10.39 v+c  -19.66
 E_band         3.47305346 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5889   9.0000             0.0740           -0.00159
 E_band         4.89054896 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985193451787296     
 <SCF>:   QEL    21.907811645131478     
 <SCF>:   QEL    23.001195433830304     
 <SCF>:   QEL    24.082209609539095     
 <SCF>:   QEL    12.997880433369437     
 <SCF>:   QEL    21.920095522210985     
 <SCF>:   QEL    23.012385905320158     
 <SCF>:   QEL    24.093330460738386     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98519  -0.01481   0.00000    1  -0.00210   0.00147
       2   721  22  21.90781  -0.09219   0.00000    1  -0.00210   0.00147
       3   721  23  23.00120   0.00120  -0.00000    1  -0.00210   0.00147
       4   721  24  24.08221   0.08221   0.00000    1  -0.00210   0.00147
       5   721  13  12.99788  -0.00212  -0.00000    2   0.00210  -0.00147
       6   721  22  21.92010  -0.07990   0.00000    2   0.00210  -0.00147
       7   721  23  23.01239   0.01239   0.00000    2   0.00210  -0.00147
       8   721  24  24.09333   0.09333  -0.00000    2   0.00210  -0.00147

     total energy       -3090.29832612

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750592
 *******************************************************************************

     rms-error for type  1:  V =  2.2782D-03     B =  4.4634D-04
     rms-error for type  2:  V =  5.6847D-03     B =  5.8041D-04
     rms-error for type  3:  V =  5.0465D-03     B =  8.7378D-04
     rms-error for type  4:  V =  8.6069D-03     B =  1.0786D-02
     rms-error for type  5:  V =  4.2599D-03     B =  5.3058D-04
     rms-error for type  6:  V =  2.9572D-03     B =  5.1274D-04
     rms-error for type  7:  V =  4.6775D-03     B =  7.3830D-04
     rms-error for type  8:  V =  5.7715D-03     B =  9.5136D-03
     iter.  20     average:  V =  8.6069D-03     B =  1.0786D-02

     execution time for last iteration        11.193 sec


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


 *******************************************************************************
  20 ERR 0.861E-02 0.108E-01 EF  0.69790  0.00002 D  33.589 M   0.0740  -0.0016
     ETOT      -3090.29832612    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394154     2     2    core     -
          Al     1  13   2  s  1/2      -6.755746     2     4    core     -
          Al     1  13   2  p  1/2      -3.998910
          Al     1  13   2  p  3/2      -3.966576     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632481     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144493     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700189
          Ti     2  22   2  p  3/2     -31.277198     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379838     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695326
          Ti     2  22   3  p  3/2      -1.647164     6    18    core     -

          V      3  23   1  s  1/2    -392.039198     2     2    core     -
          V      3  23   2  s  1/2     -42.995698     2     4    core     -
          V      3  23   2  p  1/2     -36.119915
          V      3  23   2  p  3/2     -35.599632     6    10    core     -
          V      3  23   3  s  1/2      -3.941691     2    12    core     -
          V      3  23   3  p  1/2      -2.085119
          V      3  23   3  p  3/2      -2.023642     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206246     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053196     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741189
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493812     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463325
          Cr     4  24   3  p  3/2      -2.386597     6    18    core     -

          Al     5  13   1  s  1/2    -109.400745     2     2    core     -
          Al     5  13   2  s  1/2      -6.760632     2     4    core     -
          Al     5  13   2  p  1/2      -4.003854
          Al     5  13   2  p  3/2      -3.971512     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639084     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151638     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707276
          Ti     6  22   2  p  3/2     -31.284287     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385188     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700221
          Ti     6  22   3  p  3/2      -1.652015     6    18    core     -

          V      7  23   1  s  1/2    -392.045707     2     2    core     -
          V      7  23   2  s  1/2     -43.002319     2     4    core     -
          V      7  23   2  p  1/2     -36.126522
          V      7  23   2  p  3/2     -35.606240     6    10    core     -
          V      7  23   3  s  1/2      -3.947054     2    12    core     -
          V      7  23   3  p  1/2      -2.090166
          V      7  23   3  p  3/2      -2.028653     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210570     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057200     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745223
          Cr     8  24   2  p  3/2     -40.111645     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497251     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466588
          Cr     8  24   3  p  3/2      -2.389837     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39419163      -345272.191    -0.997
   1   1s1/2  1/2  -1   2    -109.39411725       345272.317     0.997
                                                      0.127    -0.000

   1   2s1/2 -1/2  -1  12      -6.75578990       -23342.020    -1.000
   1   2s1/2  1/2  -1   3      -6.75570165        23342.011     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96662956        -3545.027    -1.000
   1   2p3/2 -1/2  -2   4      -3.96659376        -1184.970    -0.330
   1   2p1/2 -1/2   1   5      -3.99889183        -6003.843     0.330
   1   2p3/2  1/2  -2   3      -3.96655803         1178.417     0.336
   1   2p1/2  1/2   1   3      -3.99892753         6010.382    -0.336
   1   2p3/2  3/2  -2   3      -3.96652238         3545.040     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.118
                                      (S)             0.117
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63248549     -1761353.788    -0.992
   2   1s1/2  1/2  -1   2    -355.63247591      1761353.774     0.992
                                                     -0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.14468185      -154127.244    -0.999
   2   2s1/2  1/2  -1   3     -38.14430445       154129.259     0.999
                                                      2.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.27734751       -25845.804    -0.998
   2   2p3/2 -1/2  -2   3     -31.27724750        -8620.447    -0.332
   2   2p1/2 -1/2   1   5     -31.70014000       -45062.291     0.331
   2   2p3/2  1/2  -2   3     -31.27714754         8610.214     0.333
   2   2p1/2  1/2   1   3     -31.70023805        45072.175    -0.333
   2   2p3/2  3/2  -2   3     -31.27704762        25846.148     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38039254       -21235.159    -1.000
   2   3s1/2  1/2  -1   3      -3.37928416        21234.958     1.000
                                                     -0.200     0.000

   2   3p3/2 -3/2  -2  14      -1.64771416        -2969.589    -1.000
   2   3p3/2 -1/2  -2   4      -1.64734189        -1009.528    -0.313
   2   3p1/2 -1/2   1   5      -1.69514786        -5172.864     0.313
   2   3p3/2  1/2  -2   3      -1.64697534          971.443     0.353
   2   3p1/2  1/2   1   3      -1.69551482         5210.995    -0.353
   2   3p3/2  3/2  -2   3      -1.64661424         2969.533     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.786
                                      (S)             1.800
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000839

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03920861     -2023731.891    -0.991
   3   1s1/2  1/2  -1   2    -392.03918709      2023732.030     0.991
                                                      0.140    -0.000

   3   2s1/2 -1/2  -1   7     -42.99625322      -180153.023    -0.998
   3   2s1/2  1/2  -1   3     -42.99514355       180159.034     0.998
                                                      6.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.60007138       -30275.113    -0.998
   3   2p3/2 -1/2  -2   3     -35.59977829       -10106.186    -0.331
   3   2p1/2 -1/2   1   5     -36.11977210       -52998.850     0.330
   3   2p3/2  1/2  -2   3     -35.59948553        10077.632     0.334
   3   2p1/2  1/2   1   3     -36.12005891        53026.372    -0.333
   3   2p3/2  3/2  -2   3     -35.59919309        30276.131     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94313410       -25398.145    -1.000
   3   3s1/2  1/2  -1   3      -3.94024733        25396.389     1.000
                                                     -1.756     0.000

   3   3p3/2 -3/2  -2  14      -2.02505847        -3601.695    -1.000
   3   3p3/2 -1/2  -2   4      -2.02408486        -1250.295    -0.291
   3   3p1/2 -1/2   1   5      -2.08467491        -6275.968     0.291
   3   3p3/2  1/2  -2   4      -2.02314165         1156.959     0.373
   3   3p1/2  1/2   1   4      -2.08562070         6369.700    -0.373
   3   3p3/2  3/2  -2   3      -2.02222616         3601.290     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.371
                                      (S)             4.395
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000842

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20624088     -2312158.402    -0.990
   4   1s1/2  1/2  -1   2    -430.20625074      2312157.151     0.990
                                                     -1.251     0.000

   4   2s1/2 -1/2  -1   7     -48.04931509      -209126.763    -0.998
   4   2s1/2  1/2  -1   3     -48.05707653       209083.302     0.998
                                                    -43.461     0.000

   4   2p3/2 -3/2  -2   9     -40.10457891       -35189.320    -0.998
   4   2p3/2 -1/2  -2   4     -40.10658964       -11635.673    -0.341
   4   2p1/2 -1/2   1   5     -40.74219072       -61970.718     0.340
   4   2p3/2  1/2  -2   3     -40.10861286        11824.082     0.324
   4   2p1/2  1/2   1   3     -40.74021261        61789.756    -0.323
   4   2p3/2  3/2  -2   3     -40.11064882        35181.983     0.998
                                                      0.111     0.000

   4   3s1/2 -1/2  -1  11      -4.48471764       -29932.882    -1.000
   4   3s1/2  1/2  -1   3      -4.50290726        29952.210     1.000
                                                     19.327    -0.000

   4   3p3/2 -3/2  -2  14      -2.37776719        -4283.057    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282019        -1236.143    -0.513
   4   3p1/2 -1/2   1   5      -2.46711681        -7758.155     0.513
   4   3p3/2  1/2  -2   4      -2.38857164         1802.342     0.108
   4   3p1/2  1/2   1   4      -2.46133757         7187.595    -0.108
   4   3p3/2  3/2  -2   3      -2.39542807         4287.421     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -25.271
                                      (S)           -25.384
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001865

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40078121      -345273.198    -0.997
   5   1s1/2  1/2  -1   2    -109.40070846       345273.317     0.997
                                                      0.119    -0.000

   5   2s1/2 -1/2  -1  12      -6.76067527       -23345.596    -1.000
   5   2s1/2  1/2  -1   3      -6.76058944        23345.586     1.000
                                                     -0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97156402        -3545.882    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152925        -1185.160    -0.330
   5   2p1/2 -1/2   1   5      -4.00383673        -6005.372     0.330
   5   2p3/2  1/2  -2   3      -3.97149456         1178.795     0.336
   5   2p1/2  1/2   1   3      -4.00387141         6011.724    -0.336
   5   2p3/2  3/2  -2   3      -3.97145993         3545.895     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    -355.63908935     -1761353.351    -0.992
   6   1s1/2  1/2  -1   2    -355.63907900      1761353.353     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15184952      -154126.921    -0.999
   6   2s1/2  1/2  -1   3     -38.15142746       154129.177     0.999
                                                      2.255    -0.000

   6   2p3/2 -3/2  -2  10     -31.28445486       -25845.651    -0.998
   6   2p3/2 -1/2  -2   3     -31.28434289        -8621.016    -0.332
   6   2p1/2 -1/2   1   5     -31.70722087       -45061.459     0.331
   6   2p3/2  1/2  -2   3     -31.28423097         8609.559     0.333
   6   2p1/2  1/2   1   3     -31.70733064        45072.527    -0.333
   6   2p3/2  3/2  -2   3     -31.28411910        25846.035     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38580808       -21244.881    -1.000
   6   3s1/2  1/2  -1   3      -3.38456751        21244.652     1.000
                                                     -0.229     0.000

   6   3p3/2 -3/2  -2  15      -1.65263009        -2971.817    -1.000
   6   3p3/2 -1/2  -2   4      -1.65221266        -1012.697    -0.310
   6   3p1/2 -1/2   1   5      -1.70002303        -5174.228     0.310
   6   3p3/2  1/2  -2   4      -1.65180240          970.075     0.356
   6   3p1/2  1/2   1   4      -1.70043375         5216.902    -0.355
   6   3p3/2  3/2  -2   3      -1.65139895         2971.754     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.014
                                      (S)             2.028
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000905

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04571745     -2023732.021    -0.991
   7   1s1/2  1/2  -1   2    -392.04569575      2023732.179     0.991
                                                      0.158    -0.000

   7   2s1/2 -1/2  -1   7     -43.00292016      -180152.966    -0.998
   7   2s1/2  1/2  -1   3     -43.00171874       180159.482     0.998
                                                      6.516    -0.000

   7   2p3/2 -3/2  -2   9     -35.60671486       -30275.067    -0.998
   7   2p3/2 -1/2  -2   3     -35.60639761       -10107.367    -0.331
   7   2p1/2 -1/2   1   5     -36.12636746       -52997.700     0.330
   7   2p3/2  1/2  -2   3     -35.60608073        10076.462     0.334
   7   2p1/2  1/2   1   3     -36.12667788        53027.487    -0.333
   7   2p3/2  3/2  -2   3     -35.60576424        30276.170     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94861544       -25405.774    -1.000
   7   3s1/2  1/2  -1   3      -3.94549313        25403.847     1.000
                                                     -1.927     0.000

   7   3p3/2 -3/2  -2  14      -2.03018385        -3603.538    -1.000
   7   3p3/2 -1/2  -2   4      -2.02912853        -1255.222    -0.288
   7   3p1/2 -1/2   1   5      -2.08968902        -6274.730     0.288
   7   3p3/2  1/2  -2   4      -2.02810886         1154.298     0.376
   7   3p1/2  1/2   1   4      -2.09071152         6376.089    -0.376
   7   3p3/2  3/2  -2   3      -2.02712144         3603.092     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.722
                                      (S)             4.747
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000863

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21056101     -2312159.331    -0.990
   8   1s1/2  1/2  -1   2    -430.21057969      2312157.896     0.990
                                                     -1.435     0.000

   8   2s1/2 -1/2  -1   7     -48.05278223      -209130.289    -0.998
   8   2s1/2  1/2  -1   3     -48.06161836       209080.884     0.998
                                                    -49.405     0.000

   8   2p3/2 -3/2  -2   9     -40.10818869       -35189.951    -0.998
   8   2p3/2 -1/2  -2   4     -40.11047681       -11623.019    -0.342
   8   2p1/2 -1/2   1   5     -40.74636603       -61983.130     0.341
   8   2p3/2  1/2  -2   3     -40.11278112        11837.610     0.323
   8   2p1/2  1/2   1   3     -40.74411301        61777.006    -0.322
   8   2p3/2  3/2  -2   3     -40.11510197        35181.609     0.998
                                                      0.126     0.000

   8   3s1/2 -1/2  -1  11      -4.48689532       -29935.683    -1.000
   8   3s1/2  1/2  -1   3      -4.50760670        29957.497     1.000
                                                     21.814    -0.000

   8   3p3/2 -3/2  -2  14      -2.37977962        -4283.839    -1.000
   8   3p3/2 -1/2  -2   4      -2.38541684        -1221.501    -0.534
   8   3p1/2 -1/2   1   5      -2.47102494        -7775.230     0.534
   8   3p3/2  1/2  -2   4      -2.39192376         1869.618     0.075
   8   3p1/2  1/2   1   4      -2.46448666         7122.191    -0.075
   8   3p3/2  3/2  -2   3      -2.39989560         4288.763     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -28.898
                                      (S)           -29.026
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002012


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318004507
                  INT       -0.0318004507     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002539271
                  INT       -0.0002539271     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000021895
                  INT        0.0000021895     RAT   1.0000000000
 IT   2  charge   DNS       -0.0378255580
                  INT       -0.0378255580     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008959546
                  INT       -0.0008959546     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001313811
                  INT       -0.0001313811     RAT   1.0000000000
 IT   3  charge   DNS       -0.0170650546
                  INT       -0.0170650546     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025340842
                  INT       -0.0025340842     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000438592
                  INT       -0.0000438592     RAT   1.0000000000
 IT   4  charge   DNS        0.0035522074
                  INT        0.0035522074     RAT   1.0000000000
 IT   4  spin     DNS        0.0010896022
                  INT        0.0010896022     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000146938
                  INT       -0.0000146938     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321274946
                  INT       -0.0321274946     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002100401
                  INT       -0.0002100401     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000023974
                  INT       -0.0000023974     RAT   1.0000000000
 IT   6  charge   DNS       -0.0433088429
                  INT       -0.0433088429     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012127658
                  INT       -0.0012127658     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000951435
                  INT       -0.0000951435     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278544168
                  INT       -0.0278544168     RAT   1.0000000000
 IT   7  spin     DNS       -0.0027475264
                  INT       -0.0027475264     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000313677
                  INT       -0.0000313677     RAT   1.0000000000
 IT   8  charge   DNS       -0.0071469734
                  INT       -0.0071469734     RAT   1.0000000000
 IT   8  spin     DNS        0.0029200995
                  INT        0.0029200995     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001355617
                  INT       -0.0001355617     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9994495865
 <SCF>:     TOTDOSEF    33.5811464032  TOTDOSEFX   33.5811464032

 <CHRDNS>:  TOTNOS       8.9994495865  DQ          -0.0005504135
 <CHRDNS>:  TOTDOS      33.5811464032  TOTDOSX     33.5811464032


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00055041 els.
 E_F CORRECTION      0.00001639
 NEW FERMI ENERGY    0.69792069


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1861   1.0492    0.0016  -0.0011  -0.00000  0.00000    -2.98 s      0.12
  p    1.7478   1.5385   -0.0224  -0.0045   0.00089  0.00001     0.02 ns     0.00
  d    1.7655   0.3372   -0.0127   0.0010  -0.00397 -0.00007    -0.01 cor    0.12
  f    0.3860   0.0603   -0.0067   0.0004  -0.00093  0.00001   -0.01
 sum   4.0853   2.9851   -0.0403  -0.0042  -0.00400 -0.00005    -2.97 v+c   -2.86
 E_band         1.28318674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2223   0.5609   -0.0011  -0.0012   0.00000  0.00000    -6.04 s      1.80
  p    2.7679   0.6819   -0.0914  -0.0007   0.00125 -0.00003    -0.03 ns    -0.01
  d   15.5679   2.5982   -0.2873  -0.0184   0.01741 -0.00056    -0.07 cor    1.79
  f    0.4108   0.0670   -0.0071   0.0004  -0.00091  0.00001   -0.01
 sum  18.9689   3.9080   -0.3868  -0.0199   0.01776 -0.00059    -6.15 v+c   -4.36
 E_band         2.19475776 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2181   0.6029   -0.0007  -0.0016   0.00000  0.00000    -7.84 s      4.39
  p    2.6224   0.7458   -0.0832  -0.0017   0.00132 -0.00002    -0.01 ns    -0.02
  d   18.6949   3.5888   -0.1624  -0.0474   0.02070  0.00020     0.21 cor    4.37
  f    0.3947   0.0638   -0.0069   0.0004  -0.00089  0.00001   -0.01
 sum  21.9301   5.0013   -0.2531  -0.0503   0.02113  0.00018    -7.64 v+c   -3.27
 E_band         2.84349594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2195   0.6344   -0.0014   0.0015   0.00000 -0.00000     9.89 s    -25.38
  p    2.5812   0.7836   -0.0895   0.0028   0.00151 -0.00006    -0.10 ns     0.11
  d   19.6548   4.6032   -0.7581   0.1889   0.10945 -0.00222    -1.62 cor  -25.27
  f    0.3795   0.0609   -0.0059   0.0005  -0.00084  0.00001   -0.00
 sum  22.8349   6.0821   -0.8549   0.1937   0.11013 -0.00227     8.17 v+c  -17.10
 E_band         3.48632092 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2187   1.0460    0.0022  -0.0011  -0.00000  0.00000    -2.93 s      0.11
  p    1.7220   1.5403   -0.0205  -0.0043   0.00076  0.00001     0.02 ns     0.00
  d    1.9113   0.3505   -0.0246   0.0011  -0.00424 -0.00008    -0.01 cor    0.11
  f    0.3815   0.0612   -0.0084   0.0004  -0.00095  0.00000   -0.01
 sum   4.2335   2.9979   -0.0513  -0.0039  -0.00443 -0.00007    -2.92 v+c   -2.81
 E_band         1.27707334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2371   0.5573   -0.0008  -0.0012   0.00000  0.00000    -5.77 s      2.03
  p    2.5844   0.7003   -0.0807  -0.0009   0.00112 -0.00002    -0.02 ns    -0.01
  d   14.1508   2.5949   -0.2355  -0.0199   0.01361 -0.00043    -0.04 cor    2.01
  f    0.4125   0.0676   -0.0090   0.0003  -0.00097  0.00000   -0.00
 sum  17.3848   3.9201   -0.3260  -0.0216   0.01375 -0.00045    -5.83 v+c   -3.82
 E_band         2.18008614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5988   -0.0004  -0.0015   0.00000  0.00000    -7.64 s      4.75
  p    2.4601   0.7620   -0.0731  -0.0019   0.00112 -0.00001     0.00 ns    -0.02
  d   18.2899   3.5874   -0.1297  -0.0499   0.01413  0.00026     0.24 cor    4.72
  f    0.3959   0.0645   -0.0087   0.0003  -0.00094  0.00000   -0.00
 sum  21.3813   5.0125   -0.2119  -0.0529   0.01431  0.00025    -7.40 v+c   -2.68
 E_band         2.82658944 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2388   0.6290   -0.0011   0.0019   0.00000 -0.00000    12.24 s    -29.03
  p    2.4326   0.7971   -0.0798   0.0033   0.00132 -0.00005    -0.10 ns     0.13
  d   20.8117   4.6055   -0.4524   0.2337   0.12191 -0.00299    -2.11 cor  -28.90
  f    0.3803   0.0616   -0.0077   0.0004  -0.00089  0.00001   -0.00
 sum  23.8634   6.0932   -0.5411   0.2395   0.12233 -0.00304    10.04 v+c  -18.86
 E_band         3.47319275 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5811   9.0000             0.0697           -0.00150
 E_band         4.89071599 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985114235277482     
 <SCF>:   QEL    21.907966560196055     
 <SCF>:   QEL    23.001250989757562     
 <SCF>:   QEL    24.082063637322047     
 <SCF>:   QEL    12.997940077995610     
 <SCF>:   QEL    21.920063582407209     
 <SCF>:   QEL    23.012543544295426     
 <SCF>:   QEL    24.093217355884992     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98511  -0.01489  -0.00000    1  -0.00211   0.00148
       2   721  22  21.90797  -0.09203  -0.00000    1  -0.00211   0.00148
       3   721  23  23.00125   0.00125  -0.00000    1  -0.00211   0.00148
       4   721  24  24.08206   0.08206   0.00000    1  -0.00211   0.00148
       5   721  13  12.99794  -0.00206   0.00000    2   0.00211  -0.00148
       6   721  22  21.92006  -0.07994   0.00000    2   0.00211  -0.00148
       7   721  23  23.01254   0.01254  -0.00000    2   0.00211  -0.00148
       8   721  24  24.09322   0.09322  -0.00000    2   0.00211  -0.00148

     total energy       -3090.29833566

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750607
 *******************************************************************************

     rms-error for type  1:  V =  1.4512D-03     B =  4.6006D-04
     rms-error for type  2:  V =  2.7957D-03     B =  4.7688D-04
     rms-error for type  3:  V =  3.1430D-03     B =  6.4100D-04
     rms-error for type  4:  V =  6.5030D-03     B =  1.0067D-02
     rms-error for type  5:  V =  3.6395D-03     B =  5.2730D-04
     rms-error for type  6:  V =  2.6559D-03     B =  4.5613D-04
     rms-error for type  7:  V =  2.3044D-03     B =  4.9954D-04
     rms-error for type  8:  V =  3.4723D-03     B =  8.8743D-03
     iter.  21     average:  V =  6.5030D-03     B =  1.0067D-02

     execution time for last iteration        11.198 sec


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


 *******************************************************************************
  21 ERR 0.650E-02 0.101E-01 EF  0.69792  0.00002 D  33.581 M   0.0697  -0.0015
     ETOT      -3090.29833566    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394132     2     2    core     -
          Al     1  13   2  s  1/2      -6.755965     2     4    core     -
          Al     1  13   2  p  1/2      -3.999094
          Al     1  13   2  p  3/2      -3.966761     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631920     2     2    core     -
          Ti     2  22   2  s  1/2     -38.143966     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699650
          Ti     2  22   2  p  3/2     -31.276659     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379663     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695174
          Ti     2  22   3  p  3/2      -1.647016     6    18    core     -

          V      3  23   1  s  1/2    -392.038934     2     2    core     -
          V      3  23   2  s  1/2     -42.995349     2     4    core     -
          V      3  23   2  p  1/2     -36.119569
          V      3  23   2  p  3/2     -35.599286     6    10    core     -
          V      3  23   3  s  1/2      -3.941570     2    12    core     -
          V      3  23   3  p  1/2      -2.085017
          V      3  23   3  p  3/2      -2.023544     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206628     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053157     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741199
          Cr     4  24   2  p  3/2     -40.107620     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493783     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463301
          Cr     4  24   3  p  3/2      -2.386575     6    18    core     -

          Al     5  13   1  s  1/2    -109.400778     2     2    core     -
          Al     5  13   2  s  1/2      -6.760888     2     4    core     -
          Al     5  13   2  p  1/2      -4.004076
          Al     5  13   2  p  3/2      -3.971734     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638575     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151162     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706788
          Ti     6  22   2  p  3/2     -31.283800     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385032     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700087
          Ti     6  22   3  p  3/2      -1.651883     6    18    core     -

          V      7  23   1  s  1/2    -392.045456     2     2    core     -
          V      7  23   2  s  1/2     -43.001992     2     4    core     -
          V      7  23   2  p  1/2     -36.126197
          V      7  23   2  p  3/2     -35.605914     6    10    core     -
          V      7  23   3  s  1/2      -3.946939     2    12    core     -
          V      7  23   3  p  1/2      -2.090067
          V      7  23   3  p  3/2      -2.028556     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210931     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057158     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745227
          Cr     8  24   2  p  3/2     -40.111646     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497229     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466571
          Cr     8  24   3  p  3/2      -2.389822     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39416696      -345272.308    -0.997
   1   1s1/2  1/2  -1   2    -109.39409713       345272.428     0.997
                                                      0.120    -0.000

   1   2s1/2 -1/2  -1  12      -6.75600661       -23341.781    -1.000
   1   2s1/2  1/2  -1   3      -6.75592369        23341.774     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.96681146        -3544.972    -1.000
   1   2p3/2 -1/2  -2   4      -3.96677777        -1184.756    -0.330
   1   2p1/2 -1/2   1   5      -3.99907735        -6003.944     0.330
   1   2p3/2  1/2  -2   3      -3.96674415         1178.590     0.336
   1   2p1/2  1/2   1   3      -3.99911095         6010.097    -0.336
   1   2p3/2  3/2  -2   3      -3.96671061         3544.985     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.113
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63192453     -1761353.910    -0.992
   2   1s1/2  1/2  -1   2    -355.63191521      1761353.902     0.992
                                                     -0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.14415496      -154127.005    -0.999
   2   2s1/2  1/2  -1   3     -38.14377689       154129.026     0.999
                                                      2.021    -0.000

   2   2p3/2 -3/2  -2  10     -31.27680970       -25845.759    -0.998
   2   2p3/2 -1/2  -2   3     -31.27670949        -8620.443    -0.332
   2   2p1/2 -1/2   1   5     -31.69960103       -45062.206     0.331
   2   2p3/2  1/2  -2   3     -31.27660932         8610.189     0.333
   2   2p1/2  1/2   1   3     -31.69969928        45072.110    -0.333
   2   2p3/2  3/2  -2   3     -31.27650920        25846.104     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38021845       -21234.149    -1.000
   2   3s1/2  1/2  -1   3      -3.37910659        21233.948     1.000
                                                     -0.201     0.000

   2   3p3/2 -3/2  -2  14      -1.64756795        -2969.384    -1.000
   2   3p3/2 -1/2  -2   4      -1.64719441        -1009.528    -0.313
   2   3p1/2 -1/2   1   5      -1.69499581        -5172.443     0.312
   2   3p3/2  1/2  -2   3      -1.64682663          971.316     0.353
   2   3p1/2  1/2   1   3      -1.69536400         5210.701    -0.353
   2   3p3/2  3/2  -2   3      -1.64646434         2969.329     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.799
                                      (S)             1.813
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000851

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894406     -2023732.182    -0.991
   3   1s1/2  1/2  -1   2    -392.03892369      2023732.329     0.991
                                                      0.147    -0.000

   3   2s1/2 -1/2  -1   7     -42.99592010      -180152.955    -0.998
   3   2s1/2  1/2  -1   3     -42.99477761       180159.157     0.998
                                                      6.202    -0.000

   3   2p3/2 -3/2  -2   9     -35.59973755       -30275.111    -0.998
   3   2p3/2 -1/2  -2   3     -35.59943595       -10106.607    -0.331
   3   2p1/2 -1/2   1   5     -36.11942172       -52998.475     0.330
   3   2p3/2  1/2  -2   3     -35.59913470        10077.225     0.334
   3   2p1/2  1/2   1   3     -36.11971683        53026.793    -0.333
   3   2p3/2  3/2  -2   3     -35.59883379        30276.161     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94305666       -25397.285    -1.000
   3   3s1/2  1/2  -1   3      -3.94008433        25395.457     1.000
                                                     -1.828     0.000

   3   3p3/2 -3/2  -2  14      -2.02500139        -3601.523    -1.000
   3   3p3/2 -1/2  -2   4      -2.02399824        -1251.797    -0.290
   3   3p1/2 -1/2   1   5      -2.08456090        -6274.086     0.290
   3   3p3/2  1/2  -2   4      -2.02302736         1155.710     0.374
   3   3p1/2  1/2   1   4      -2.08553447         6370.585    -0.374
   3   3p3/2  3/2  -2   3      -2.02208580         3601.102     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.496
                                      (S)             4.520
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000867

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20662457     -2312159.016    -0.990
   4   1s1/2  1/2  -1   2    -430.20663110      2312157.880     0.990
                                                     -1.136     0.000

   4   2s1/2 -1/2  -1   7     -48.04960835      -209125.684    -0.998
   4   2s1/2  1/2  -1   3     -48.05670541       209085.915     0.998
                                                    -39.769     0.000

   4   2p3/2 -3/2  -2   9     -40.10484562       -35189.191    -0.998
   4   2p3/2 -1/2  -2   4     -40.10668483       -11643.598    -0.340
   4   2p1/2 -1/2   1   5     -40.74211385       -61963.490     0.339
   4   2p3/2  1/2  -2   3     -40.10853449        11815.842     0.325
   4   2p1/2  1/2   1   3     -40.74030547        61798.061    -0.324
   4   2p3/2  3/2  -2   3     -40.11039479        35182.477     0.998
                                                      0.101     0.000

   4   3s1/2 -1/2  -1  11      -4.48547263       -29933.122    -1.000
   4   3s1/2  1/2  -1   3      -4.50209368        29950.933     1.000
                                                     17.811    -0.000

   4   3p3/2 -3/2  -2  14      -2.37850850        -4283.143    -1.000
   4   3p3/2 -1/2  -2   4      -2.38318492        -1246.695    -0.500
   4   3p1/2 -1/2   1   5      -2.46670460        -7747.252     0.499
   4   3p3/2  1/2  -2   4      -2.38845890         1762.395     0.129
   4   3p1/2  1/2   1   4      -2.46140501         7227.533    -0.129
   4   3p3/2  3/2  -2   3      -2.39464189         4287.165     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -22.991
                                      (S)           -23.094
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001701

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40081161      -345273.328    -0.997
   5   1s1/2  1/2  -1   2    -109.40074369       345273.441     0.997
                                                      0.113    -0.000

   5   2s1/2 -1/2  -1  12      -6.76092790       -23345.384    -1.000
   5   2s1/2  1/2  -1   3      -6.76084763        23345.377     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97178275        -3545.835    -1.000
   5   2p3/2 -1/2  -2   4      -3.97175019        -1184.940    -0.331
   5   2p1/2 -1/2   1   5      -4.00405934        -6005.493     0.330
   5   2p3/2  1/2  -2   3      -3.97171769         1178.979     0.336
   5   2p1/2  1/2   1   3      -4.00409183         6011.442    -0.336
   5   2p3/2  3/2  -2   3      -3.97168526         3545.847     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    -355.63858035     -1761353.477    -0.992
   6   1s1/2  1/2  -1   2    -355.63857046      1761353.484     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15137141      -154126.713    -0.999
   6   2s1/2  1/2  -1   3     -38.15095322       154128.951     0.999
                                                      2.238    -0.000

   6   2p3/2 -3/2  -2  10     -31.28396658       -25845.611    -0.998
   6   2p3/2 -1/2  -2   3     -31.28385562        -8620.950    -0.332
   6   2p1/2 -1/2   1   5     -31.70673390       -45061.439     0.331
   6   2p3/2  1/2  -2   3     -31.28374472         8609.598     0.333
   6   2p1/2  1/2   1   3     -31.70684268        45072.406    -0.333
   6   2p3/2  3/2  -2   3     -31.28363388        25845.992     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38564785       -21243.972    -1.000
   6   3s1/2  1/2  -1   3      -3.38441707        21243.746     1.000
                                                     -0.227     0.000

   6   3p3/2 -3/2  -2  15      -1.65249393        -2971.635    -1.000
   6   3p3/2 -1/2  -2   4      -1.65207975        -1012.461    -0.310
   6   3p1/2 -1/2   1   5      -1.69989003        -5174.091     0.310
   6   3p3/2  1/2  -2   4      -1.65167263          970.166     0.355
   6   3p1/2  1/2   1   4      -1.70029760         5216.437    -0.355
   6   3p3/2  3/2  -2   3      -1.65127222         2971.574     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      2.004
                                      (S)             2.019
  *********************************************************


          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   6    -392.04546617     -2023732.302    -0.991
   7   1s1/2  1/2  -1   2    -392.04544585      2023732.466     0.991
                                                      0.164    -0.000

   7   2s1/2 -1/2  -1   7     -43.00260572      -180152.911    -0.998
   7   2s1/2  1/2  -1   3     -43.00137753       180159.586     0.998
                                                      6.675    -0.000

   7   2p3/2 -3/2  -2   9     -35.60639953       -30275.065    -0.998
   7   2p3/2 -1/2  -2   3     -35.60607540       -10107.707    -0.331
   7   2p1/2 -1/2   1   5     -36.12603876       -52997.398     0.330
   7   2p3/2  1/2  -2   3     -35.60575165        10076.132     0.334
   7   2p1/2  1/2   1   3     -36.12635589        53027.828    -0.333
   7   2p3/2  3/2  -2   3     -35.60542830        30276.195     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94853497       -25404.983    -1.000
   7   3s1/2  1/2  -1   3      -3.94534298        25402.991     1.000
                                                     -1.992     0.000

   7   3p3/2 -3/2  -2  14      -2.03012140        -3603.381    -1.000
   7   3p3/2 -1/2  -2   4      -2.02904197        -1256.449    -0.287
   7   3p1/2 -1/2   1   5      -2.08958013        -6273.158     0.287
   7   3p3/2  1/2  -2   4      -2.02799981         1153.289     0.377
   7   3p1/2  1/2   1   4      -2.09062520         6376.767    -0.377
   7   3p3/2  3/2  -2   3      -2.02699132         3602.921     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.822
                                      (S)             4.847
  *********************************************************


          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    -430.21092267     -2312159.930    -0.990
   8   1s1/2  1/2  -1   2    -430.21093843      2312158.595     0.990
                                                     -1.335     0.000

   8   2s1/2 -1/2  -1   7     -48.05302684      -209129.425    -0.998
   8   2s1/2  1/2  -1   3     -48.06128949       209083.203     0.998
                                                    -46.222     0.000

   8   2p3/2 -3/2  -2   9     -40.10841432       -35189.855    -0.998
   8   2p3/2 -1/2  -2   4     -40.11055463       -11629.838    -0.342
   8   2p1/2 -1/2   1   5     -40.74629509       -61976.945     0.340
   8   2p3/2  1/2  -2   3     -40.11270911        11830.473     0.324
   8   2p1/2  1/2   1   3     -40.74418860        61784.232    -0.323
   8   2p3/2  3/2  -2   3     -40.11487803        35182.052     0.998
                                                      0.118     0.000

   8   3s1/2 -1/2  -1  11      -4.48755080       -29935.811    -1.000
   8   3s1/2  1/2  -1   3      -4.50690774        29956.334     1.000
                                                     20.522    -0.000

   8   3p3/2 -3/2  -2  14      -2.38042397        -4283.901    -1.000
   8   3p3/2 -1/2  -2   4      -2.38575050        -1229.226    -0.523
   8   3p1/2 -1/2   1   5      -2.47065799        -7767.183     0.523
   8   3p3/2  1/2  -2   4      -2.39185332         1833.170     0.093
   8   3p1/2  1/2   1   4      -2.46452568         7158.607    -0.093
   8   3p3/2  3/2  -2   3      -2.39922039         4288.534     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.915
                                      (S)           -27.035
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001880


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317973115
                  INT       -0.0317973115     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002334038
                  INT       -0.0002334038     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000017802
                  INT        0.0000017802     RAT   1.0000000000
 IT   2  charge   DNS       -0.0378167054
                  INT       -0.0378167054     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008632675
                  INT       -0.0008632675     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001196828
                  INT       -0.0001196828     RAT   1.0000000000
 IT   3  charge   DNS       -0.0170497251
                  INT       -0.0170497251     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024336560
                  INT       -0.0024336560     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000351318
                  INT       -0.0000351318     RAT   1.0000000000
 IT   4  charge   DNS        0.0036241939
                  INT        0.0036241939     RAT   1.0000000000
 IT   4  spin     DNS        0.0009581317
                  INT        0.0009581317     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000117636
                  INT       -0.0000117636     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321248483
                  INT       -0.0321248483     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001942014
                  INT       -0.0001942014     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000024749
                  INT       -0.0000024749     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432916530
                  INT       -0.0432916530     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011450759
                  INT       -0.0011450759     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000855577
                  INT       -0.0000855577     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278428251
                  INT       -0.0278428251     RAT   1.0000000000
 IT   7  spin     DNS       -0.0025807886
                  INT       -0.0025807886     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000248125
                  INT       -0.0000248125     RAT   1.0000000000
 IT   8  charge   DNS       -0.0071013137
                  INT       -0.0071013137     RAT   1.0000000000
 IT   8  spin     DNS        0.0028187252
                  INT        0.0028187252     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001261263
                  INT       -0.0001261263     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9990650625
 <SCF>:     TOTDOSEF    33.5752550691  TOTDOSEFX   33.5752550691

 <CHRDNS>:  TOTNOS       8.9990650625  DQ          -0.0009349375
 <CHRDNS>:  TOTDOS      33.5752550691  TOTDOSX     33.5752550691


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00093494 els.
 E_F CORRECTION      0.00002785
 NEW FERMI ENERGY    0.69794853


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1860   1.0492    0.0015  -0.0010  -0.00000  0.00000    -2.69 s      0.11
  p    1.7477   1.5385   -0.0192  -0.0041   0.00083  0.00001     0.02 ns     0.00
  d    1.7654   0.3372   -0.0115   0.0009  -0.00366 -0.00006    -0.01 cor    0.11
  f    0.3860   0.0603   -0.0060   0.0003  -0.00087  0.00001   -0.00
 sum   4.0850   2.9851   -0.0352  -0.0039  -0.00370 -0.00005    -2.69 v+c   -2.57
 E_band         1.28329202 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2222   0.5609   -0.0009  -0.0011   0.00000  0.00000    -5.63 s      1.81
  p    2.7682   0.6821   -0.0826  -0.0007   0.00117 -0.00003    -0.03 ns    -0.01
  d   15.5656   2.5979   -0.2655  -0.0177   0.01653 -0.00050    -0.05 cor    1.80
  f    0.4108   0.0670   -0.0063   0.0003  -0.00085  0.00001   -0.00
 sum  18.9669   3.9079   -0.3553  -0.0193   0.01685 -0.00053    -5.72 v+c   -3.92
 E_band         2.19477831 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2181   0.6030   -0.0005  -0.0015   0.00000  0.00000    -7.47 s      4.52
  p    2.6224   0.7460   -0.0747  -0.0018   0.00122 -0.00002    -0.00 ns    -0.02
  d   18.6920   3.5887   -0.1420  -0.0468   0.01860  0.00025     0.22 cor    4.50
  f    0.3947   0.0638   -0.0062   0.0003  -0.00083  0.00001   -0.00
 sum  21.9271   5.0015   -0.2234  -0.0498   0.01900  0.00023    -7.26 v+c   -2.76
 E_band         2.84369047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2194   0.6344   -0.0011   0.0013   0.00000 -0.00000     8.96 s    -23.09
  p    2.5815   0.7836   -0.0805   0.0025   0.00140 -0.00005    -0.09 ns     0.10
  d   19.6507   4.6031   -0.6868   0.1722   0.10047 -0.00203    -1.48 cor  -22.99
  f    0.3795   0.0609   -0.0053   0.0004  -0.00078  0.00001   -0.00
 sum  22.8311   6.0820   -0.7738   0.1764   0.10110 -0.00207     7.39 v+c  -15.60
 E_band         3.48664578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2186   1.0460    0.0021  -0.0010  -0.00000  0.00000    -2.60 s      0.11
  p    1.7219   1.5403   -0.0174  -0.0039   0.00069  0.00001     0.02 ns     0.00
  d    1.9115   0.3505   -0.0227   0.0009  -0.00386 -0.00008    -0.01 cor    0.11
  f    0.3815   0.0612   -0.0077   0.0003  -0.00087  0.00000   -0.00
 sum   4.2334   2.9980   -0.0456  -0.0037  -0.00404 -0.00007    -2.59 v+c   -2.49
 E_band         1.27718107 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2370   0.5573   -0.0006  -0.0011   0.00000  0.00000    -5.36 s      2.02
  p    2.5845   0.7004   -0.0724  -0.0009   0.00103 -0.00002    -0.02 ns    -0.01
  d   14.1469   2.5947   -0.2081  -0.0189   0.01253 -0.00038    -0.03 cor    2.00
  f    0.4126   0.0676   -0.0082   0.0003  -0.00089  0.00000   -0.00
 sum  17.3810   3.9200   -0.2892  -0.0207   0.01267 -0.00040    -5.41 v+c   -3.40
 E_band         2.18012310 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2353   0.5988   -0.0002  -0.0014   0.00000  0.00000    -7.27 s      4.85
  p    2.4601   0.7621   -0.0652  -0.0019   0.00103 -0.00001     0.01 ns    -0.03
  d   18.2846   3.5871   -0.1065  -0.0488   0.01234  0.00031     0.25 cor    4.82
  f    0.3960   0.0645   -0.0080   0.0003  -0.00087  0.00000   -0.00
 sum  21.3759   5.0125   -0.1798  -0.0519   0.01250  0.00030    -7.02 v+c   -2.20
 E_band         2.82665587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2387   0.6290   -0.0008   0.0018   0.00000 -0.00000    11.50 s    -27.03
  p    2.4328   0.7971   -0.0716   0.0030   0.00121 -0.00005    -0.09 ns     0.12
  d   20.8069   4.6054   -0.4130   0.2191   0.11409 -0.00280    -1.97 cor  -26.92
  f    0.3803   0.0616   -0.0070   0.0004  -0.00082  0.00001   -0.00
 sum  23.8587   6.0931   -0.4924   0.2243   0.11448 -0.00284     9.44 v+c  -17.48
 E_band         3.47344895 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5753   9.0000             0.0625           -0.00134
 E_band         4.89099374 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985134548712550     
 <SCF>:   QEL    21.907904188469214     
 <SCF>:   QEL    23.001489645724376     
 <SCF>:   QEL    24.082034780885159     
 <SCF>:   QEL    12.997959677042777     
 <SCF>:   QEL    21.920012394264845     
 <SCF>:   QEL    23.012543235869472     
 <SCF>:   QEL    24.093087376949192     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98513  -0.01487   0.00000    1  -0.00207   0.00145
       2   721  22  21.90790  -0.09210  -0.00000    1  -0.00207   0.00145
       3   721  23  23.00149   0.00149   0.00000    1  -0.00207   0.00145
       4   721  24  24.08203   0.08203  -0.00000    1  -0.00207   0.00145
       5   721  13  12.99796  -0.00204  -0.00000    2   0.00207  -0.00145
       6   721  22  21.92001  -0.07999   0.00000    2   0.00207  -0.00145
       7   721  23  23.01254   0.01254  -0.00000    2   0.00207  -0.00145
       8   721  24  24.09309   0.09309   0.00000    2   0.00207  -0.00145

     total energy       -3090.29835059

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  2.1405D-03     B =  4.7973D-04
     rms-error for type  2:  V =  2.4314D-03     B =  3.7089D-04
     rms-error for type  3:  V =  8.0477D-04     B =  2.9331D-04
     rms-error for type  4:  V =  4.7769D-03     B =  8.8910D-03
     rms-error for type  5:  V =  2.7650D-03     B =  5.1656D-04
     rms-error for type  6:  V =  1.6592D-03     B =  4.6770D-04
     rms-error for type  7:  V =  7.8540D-04     B =  2.9283D-04
     rms-error for type  8:  V =  1.2784D-03     B =  7.8334D-03
     iter.  22     average:  V =  4.7769D-03     B =  8.8910D-03

     execution time for last iteration        11.204 sec


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


 *******************************************************************************
  22 ERR 0.478E-02 0.889E-02 EF  0.69795  0.00003 D  33.575 M   0.0625  -0.0013
     ETOT      -3090.29835059    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394265     2     2    core     -
          Al     1  13   2  s  1/2      -6.756085     2     4    core     -
          Al     1  13   2  p  1/2      -3.999206
          Al     1  13   2  p  3/2      -3.966873     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632007     2     2    core     -
          Ti     2  22   2  s  1/2     -38.143883     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699585
          Ti     2  22   2  p  3/2     -31.276593     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379607     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695129
          Ti     2  22   3  p  3/2      -1.646972     6    18    core     -

          V      3  23   1  s  1/2    -392.039298     2     2    core     -
          V      3  23   2  s  1/2     -42.995448     2     4    core     -
          V      3  23   2  p  1/2     -36.119699
          V      3  23   2  p  3/2     -35.599413     6    10    core     -
          V      3  23   3  s  1/2      -3.941550     2    12    core     -
          V      3  23   3  p  1/2      -2.085000
          V      3  23   3  p  3/2      -2.023527     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207663     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053609     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741726
          Cr     4  24   2  p  3/2     -40.108142     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493814     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463328
          Cr     4  24   3  p  3/2      -2.386599     6    18    core     -

          Al     5  13   1  s  1/2    -109.400792     2     2    core     -
          Al     5  13   2  s  1/2      -6.760908     2     4    core     -
          Al     5  13   2  p  1/2      -4.004087
          Al     5  13   2  p  3/2      -3.971745     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638630     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151063     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706704
          Ti     6  22   2  p  3/2     -31.283715     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384974     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700039
          Ti     6  22   3  p  3/2      -1.651836     6    18    core     -

          V      7  23   1  s  1/2    -392.045767     2     2    core     -
          V      7  23   2  s  1/2     -43.002062     2     4    core     -
          V      7  23   2  p  1/2     -36.126295
          V      7  23   2  p  3/2     -35.606010     6    10    core     -
          V      7  23   3  s  1/2      -3.946920     2    12    core     -
          V      7  23   3  p  1/2      -2.090053
          V      7  23   3  p  3/2      -2.028543     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211881     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057556     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745696
          Cr     8  24   2  p  3/2     -40.112110     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497261     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466600
          Cr     8  24   3  p  3/2      -2.389850     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39429749      -345272.457    -0.997
   1   1s1/2  1/2  -1   2    -109.39423214       345272.571     0.997
                                                      0.114    -0.000

   1   2s1/2 -1/2  -1  12      -6.75612350       -23341.744    -1.000
   1   2s1/2  1/2  -1   3      -6.75604584        23341.738     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96692025        -3544.968    -1.000
   1   2p3/2 -1/2  -2   4      -3.96688866        -1184.561    -0.331
   1   2p1/2 -1/2   1   5      -3.99919028        -6004.130     0.330
   1   2p3/2  1/2  -2   3      -3.96685714         1178.779     0.336
   1   2p1/2  1/2   1   3      -3.99922179         6009.900    -0.336
   1   2p3/2  3/2  -2   3      -3.96682568         3544.981     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63201116     -1761354.198    -0.992
   2   1s1/2  1/2  -1   2    -355.63200205      1761354.196     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14407027      -154127.269    -0.999
   2   2s1/2  1/2  -1   3     -38.14369621       154129.271     0.999
                                                      2.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27674149       -25845.823    -0.998
   2   2p3/2 -1/2  -2   3     -31.27664230        -8620.411    -0.332
   2   2p1/2 -1/2   1   5     -31.69953602       -45062.365     0.331
   2   2p3/2  1/2  -2   3     -31.27654315         8610.262     0.333
   2   2p1/2  1/2   1   3     -31.69963326        45072.169    -0.333
   2   2p3/2  3/2  -2   3     -31.27644405        25846.165     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38015822       -21233.812    -1.000
   2   3s1/2  1/2  -1   3      -3.37905678        21233.614     1.000
                                                     -0.198     0.000

   2   3p3/2 -3/2  -2  14      -1.64751902        -2969.314    -1.000
   2   3p3/2 -1/2  -2   4      -1.64714896        -1009.318    -0.313
   2   3p1/2 -1/2   1   5      -1.69495238        -5172.512     0.313
   2   3p3/2  1/2  -2   3      -1.64678455          971.456     0.353
   2   3p1/2  1/2   1   3      -1.69531719         5210.418    -0.353
   2   3p3/2  3/2  -2   3      -1.64642553         2969.261     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.788
                                      (S)             1.801
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000851

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03930790     -2023732.602    -0.991
   3   1s1/2  1/2  -1   2    -392.03928861      2023732.753     0.991
                                                      0.151    -0.000

   3   2s1/2 -1/2  -1   7     -42.99602709      -180153.428    -0.998
   3   2s1/2  1/2  -1   3     -42.99486884       180159.726     0.998
                                                      6.297    -0.000

   3   2p3/2 -3/2  -2   9     -35.59987130       -30275.221    -0.998
   3   2p3/2 -1/2  -2   3     -35.59956567       -10106.844    -0.331
   3   2p1/2 -1/2   1   5     -36.11954975       -52998.491     0.330
   3   2p3/2  1/2  -2   3     -35.59926038        10077.069     0.334
   3   2p1/2  1/2   1   3     -36.11984879        53027.186    -0.333
   3   2p3/2  3/2  -2   3     -35.59895545        30276.287     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94305661       -25397.241    -1.000
   3   3s1/2  1/2  -1   3      -3.94004287        25395.373     1.000
                                                     -1.868     0.000

   3   3p3/2 -3/2  -2  14      -2.02500451        -3601.514    -1.000
   3   3p3/2 -1/2  -2   4      -2.02398711        -1252.547    -0.289
   3   3p1/2 -1/2   1   5      -2.08453789        -6273.304     0.289
   3   3p3/2  1/2  -2   4      -2.02300288         1155.134     0.375
   3   3p1/2  1/2   1   4      -2.08552486         6371.138    -0.375
   3   3p3/2  3/2  -2   3      -2.02204878         3601.083     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.556
                                      (S)             4.580
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000878

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20766033     -2312159.794    -0.990
   4   1s1/2  1/2  -1   2    -430.20766515      2312158.749     0.990
                                                     -1.045     0.000

   4   2s1/2 -1/2  -1   7     -48.05033242      -209125.479    -0.998
   4   2s1/2  1/2  -1   3     -48.05688523       209088.745     0.998
                                                    -36.735     0.000

   4   2p3/2 -3/2  -2   9     -40.10558021       -35189.224    -0.998
   4   2p3/2 -1/2  -2   4     -40.10727892       -11650.145    -0.340
   4   2p1/2 -1/2   1   5     -40.74257019       -61957.805     0.339
   4   2p3/2  1/2  -2   3     -40.10898655        11809.161     0.326
   4   2p1/2  1/2   1   3     -40.74090070        61805.084    -0.324
   4   2p3/2  3/2  -2   3     -40.11070324        35183.024     0.998
                                                      0.094     0.000

   4   3s1/2 -1/2  -1  11      -4.48614360       -29934.207    -1.000
   4   3s1/2  1/2  -1   3      -4.50148403        29950.732     1.000
                                                     16.525    -0.000

   4   3p3/2 -3/2  -2  14      -2.37915593        -4283.383    -1.000
   4   3p3/2 -1/2  -2   4      -2.38351747        -1256.105    -0.488
   4   3p1/2 -1/2   1   5      -2.46642198        -7737.894     0.488
   4   3p3/2  1/2  -2   4      -2.38839815         1730.892     0.146
   4   3p1/2  1/2   1   4      -2.46151756         7259.376    -0.145
   4   3p3/2  3/2  -2   3      -2.39404357         4287.114     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.159
                                      (S)           -21.254
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001568

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40082367      -345273.465    -0.997
   5   1s1/2  1/2  -1   2    -109.40076047       345273.572     0.997
                                                      0.107    -0.000

   5   2s1/2 -1/2  -1  12      -6.76094538       -23345.320    -1.000
   5   2s1/2  1/2  -1   3      -6.76087057        23345.314     1.000
                                                     -0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97179099        -3545.824    -1.000
   5   2p3/2 -1/2  -2   4      -3.97176060        -1184.736    -0.331
   5   2p1/2 -1/2   1   5      -4.00407180        -6005.675     0.330
   5   2p3/2  1/2  -2   3      -3.97173027         1179.173     0.336
   5   2p1/2  1/2   1   3      -4.00410212         6011.227    -0.335
   5   2p3/2  3/2  -2   3      -3.97169999         3545.836     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.101
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63863447     -1761353.748    -0.992
   6   1s1/2  1/2  -1   2    -355.63862494      1761353.760     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15126758      -154126.957    -0.999
   6   2s1/2  1/2  -1   3     -38.15085795       154129.152     0.999
                                                      2.195    -0.000

   6   2p3/2 -3/2  -2  10     -31.28387778       -25845.670    -0.998
   6   2p3/2 -1/2  -2   3     -31.28376907        -8620.853    -0.332
   6   2p1/2 -1/2   1   5     -31.70665061       -45061.647     0.331
   6   2p3/2  1/2  -2   3     -31.28366042         8609.731     0.333
   6   2p1/2  1/2   1   3     -31.70675718        45072.391    -0.333
   6   2p3/2  3/2  -2   3     -31.28355182        25846.044     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38557758       -21243.619    -1.000
   6   3s1/2  1/2  -1   3      -3.38437056        21243.398     1.000
                                                     -0.221     0.000

   6   3p3/2 -3/2  -2  15      -1.65243512        -2971.563    -1.000
   6   3p3/2 -1/2  -2   4      -1.65202897        -1012.004    -0.311
   6   3p1/2 -1/2   1   5      -1.69984530        -5174.402     0.311
   6   3p3/2  1/2  -2   4      -1.65162960          970.516     0.355
   6   3p1/2  1/2   1   4      -1.70024510         5215.938    -0.355
   6   3p3/2  3/2  -2   3      -1.65123670         2971.503     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.971
                                      (S)             1.986
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000899

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04577647     -2023732.694    -0.991
   7   1s1/2  1/2  -1   2    -392.04575740      2023732.861     0.991
                                                      0.167    -0.000

   7   2s1/2 -1/2  -1   7     -43.00268052      -180153.343    -0.998
   7   2s1/2  1/2  -1   3     -43.00144389       180160.075     0.998
                                                      6.732    -0.000

   7   2p3/2 -3/2  -2   9     -35.60649872       -30275.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.60617249       -10107.845    -0.331
   7   2p1/2 -1/2   1   5     -36.12613583       -52997.484     0.330
   7   2p3/2  1/2  -2   3     -35.60584666        10076.066     0.334
   7   2p1/2  1/2   1   3     -36.12645499        53028.108    -0.333
   7   2p3/2  3/2  -2   3     -35.60552122        30276.305     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94852758       -25404.877    -1.000
   7   3s1/2  1/2  -1   3      -3.94531327        25402.855     1.000
                                                     -2.022     0.000

   7   3p3/2 -3/2  -2  14      -2.03011840        -3603.360    -1.000
   7   3p3/2 -1/2  -2   4      -2.02903133        -1256.847    -0.286
   7   3p1/2 -1/2   1   5      -2.08956292        -6272.706     0.286
   7   3p3/2  1/2  -2   4      -2.02798206         1152.979     0.378
   7   3p1/2  1/2   1   4      -2.09061514         6377.030    -0.377
   7   3p3/2  3/2  -2   3      -2.02696690         3602.893     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.851
                                      (S)             4.876
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000888

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21187366     -2312160.680    -0.990
   8   1s1/2  1/2  -1   2    -430.21188801      2312159.424     0.990
                                                     -1.256     0.000

   8   2s1/2 -1/2  -1   7     -48.05366082      -209129.334    -0.998
   8   2s1/2  1/2  -1   3     -48.06145193       209085.740     0.998
                                                    -43.594     0.000

   8   2p3/2 -3/2  -2   9     -40.10906251       -35189.905    -0.998
   8   2p3/2 -1/2  -2   4     -40.11108133       -11635.493    -0.341
   8   2p1/2 -1/2   1   5     -40.74670238       -61972.081     0.340
   8   2p3/2  1/2  -2   3     -40.11311274        11824.666     0.324
   8   2p1/2  1/2   1   3     -40.74471622        61790.379    -0.323
   8   2p3/2  3/2  -2   3     -40.11515700        35182.545     0.998
                                                      0.111     0.000

   8   3s1/2 -1/2  -1  11      -4.48813699       -29936.675    -1.000
   8   3s1/2  1/2  -1   3      -4.50638443        29956.093     1.000
                                                     19.418    -0.000

   8   3p3/2 -3/2  -2  14      -2.38099167        -4284.093    -1.000
   8   3p3/2 -1/2  -2   4      -2.38605848        -1236.111    -0.514
   8   3p1/2 -1/2   1   5      -2.47040627        -7760.314     0.513
   8   3p3/2  1/2  -2   4      -2.39182737         1804.126     0.108
   8   3p1/2  1/2   1   4      -2.46460947         7187.917    -0.107
   8   3p3/2  3/2  -2   3      -2.39870845         4288.477     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -25.319
                                      (S)           -25.432
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001772


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317982997
                  INT       -0.0317982997     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002169681
                  INT       -0.0002169681     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014576
                  INT        0.0000014576     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377850170
                  INT       -0.0377850170     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008333570
                  INT       -0.0008333570     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001103808
                  INT       -0.0001103808     RAT   1.0000000000
 IT   3  charge   DNS       -0.0170307346
                  INT       -0.0170307346     RAT   1.0000000000
 IT   3  spin     DNS       -0.0023462061
                  INT       -0.0023462061     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000283373
                  INT       -0.0000283373     RAT   1.0000000000
 IT   4  charge   DNS        0.0036678424
                  INT        0.0036678424     RAT   1.0000000000
 IT   4  spin     DNS        0.0008445874
                  INT        0.0008445874     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000091913
                  INT       -0.0000091913     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321240368
                  INT       -0.0321240368     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001814519
                  INT       -0.0001814519     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000025312
                  INT       -0.0000025312     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432695303
                  INT       -0.0432695303     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010881584
                  INT       -0.0010881584     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000779524
                  INT       -0.0000779524     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278268832
                  INT       -0.0278268832     RAT   1.0000000000
 IT   7  spin     DNS       -0.0024395683
                  INT       -0.0024395683     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000199194
                  INT       -0.0000199194     RAT   1.0000000000
 IT   8  charge   DNS       -0.0070689277
                  INT       -0.0070689277     RAT   1.0000000000
 IT   8  spin     DNS        0.0027292761
                  INT        0.0027292761     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001182184
                  INT       -0.0001182184     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998939973
 <SCF>:     TOTDOSEF    33.5638040347  TOTDOSEFX   33.5638040347

 <CHRDNS>:  TOTNOS       8.9998939973  DQ          -0.0001060027
 <CHRDNS>:  TOTDOS      33.5638040347  TOTDOSX     33.5638040347


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00010600 els.
 E_F CORRECTION      0.00000316
 NEW FERMI ENERGY    0.69795169


  33 E= 0.6980 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1859   1.0492    0.0015  -0.0009  -0.00000  0.00000    -2.46 s      0.11
  p    1.7466   1.5386   -0.0167  -0.0039   0.00077  0.00001     0.02 ns     0.00
  d    1.7655   0.3372   -0.0105   0.0008  -0.00342 -0.00006    -0.01 cor    0.11
  f    0.3859   0.0603   -0.0055   0.0003  -0.00081  0.00001   -0.00
 sum   4.0839   2.9853   -0.0312  -0.0037  -0.00346 -0.00005    -2.46 v+c   -2.35
 E_band         1.28335336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2221   0.5610   -0.0007  -0.0011   0.00000  0.00000    -5.29 s      1.80
  p    2.7672   0.6821   -0.0756  -0.0008   0.00110 -0.00003    -0.03 ns    -0.01
  d   15.5617   2.5979   -0.2484  -0.0171   0.01584 -0.00046    -0.05 cor    1.79
  f    0.4108   0.0670   -0.0058   0.0003  -0.00080  0.00001   -0.00
 sum  18.9618   3.9080   -0.3306  -0.0186   0.01614 -0.00048    -5.37 v+c   -3.58
 E_band         2.19484151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2179   0.6030   -0.0004  -0.0014   0.00000  0.00000    -7.16 s      4.58
  p    2.6212   0.7460   -0.0681  -0.0018   0.00114 -0.00002    -0.00 ns    -0.02
  d   18.6855   3.5886   -0.1267  -0.0461   0.01698  0.00028     0.23 cor    4.56
  f    0.3946   0.0638   -0.0056   0.0003  -0.00078  0.00001   -0.00
 sum  21.9192   5.0015   -0.2008  -0.0491   0.01735  0.00027    -6.94 v+c   -2.38
 E_band         2.84369324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2193   0.6343   -0.0010   0.0012   0.00000 -0.00000     8.21 s    -21.25
  p    2.5804   0.7836   -0.0735   0.0022   0.00131 -0.00005    -0.08 ns     0.09
  d   19.6424   4.6030   -0.6293   0.1586   0.09313 -0.00187    -1.36 cor  -21.16
  f    0.3794   0.0609   -0.0048   0.0004  -0.00073  0.00001   -0.00
 sum  22.8215   6.0818   -0.7086   0.1624   0.09371 -0.00191     6.77 v+c  -14.39
 E_band         3.48669813 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2185   1.0460    0.0021  -0.0009  -0.00000  0.00000    -2.34 s      0.10
  p    1.7211   1.5402   -0.0151  -0.0037   0.00064  0.00001     0.02 ns     0.00
  d    1.9114   0.3504   -0.0211   0.0008  -0.00356 -0.00007    -0.01 cor    0.10
  f    0.3814   0.0612   -0.0071   0.0003  -0.00081  0.00000   -0.00
 sum   4.2324   2.9978   -0.0412  -0.0035  -0.00372 -0.00006    -2.33 v+c   -2.23
 E_band         1.27716744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   0.5574   -0.0004  -0.0010   0.00000  0.00000    -5.02 s      1.99
  p    2.5835   0.7005   -0.0659  -0.0010   0.00095 -0.00002    -0.01 ns    -0.01
  d   14.1428   2.5946   -0.1861  -0.0180   0.01166 -0.00034    -0.02 cor    1.97
  f    0.4125   0.0676   -0.0075   0.0002  -0.00083  0.00000   -0.00
 sum  17.3757   3.9200   -0.2598  -0.0198   0.01179 -0.00035    -5.06 v+c   -3.08
 E_band         2.18013870 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2352   0.5988   -0.0000  -0.0014   0.00000  0.00000    -6.94 s      4.88
  p    2.4589   0.7622   -0.0590  -0.0019   0.00095 -0.00001     0.01 ns    -0.03
  d   18.2788   3.5872   -0.0881  -0.0476   0.01094  0.00033     0.25 cor    4.85
  f    0.3959   0.0645   -0.0073   0.0002  -0.00080  0.00000   -0.00
 sum  21.3687   5.0127   -0.1544  -0.0507   0.01109  0.00033    -6.68 v+c   -1.83
 E_band         2.82673227 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2386   0.6290   -0.0006   0.0017  -0.00000 -0.00000    10.91 s    -25.43
  p    2.4317   0.7971   -0.0651   0.0028   0.00112 -0.00004    -0.08 ns     0.11
  d   20.7997   4.6054   -0.3813   0.2071   0.10770 -0.00264    -1.86 cor  -25.32
  f    0.3802   0.0616   -0.0064   0.0003  -0.00076  0.00000   -0.00
 sum  23.8503   6.0931   -0.4535   0.2120   0.10806 -0.00268     8.96 v+c  -16.36
 E_band         3.47361237 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5638   9.0000             0.0569           -0.00122
 E_band         4.89110091 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985280567384603     
 <SCF>:   QEL    21.908006557634597     
 <SCF>:   QEL    23.001471438426655     
 <SCF>:   QEL    24.081773163596527     
 <SCF>:   QEL    12.997802269557557     
 <SCF>:   QEL    21.920041009623212     
 <SCF>:   QEL    23.012670001107814     
 <SCF>:   QEL    24.093072389881261     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98528  -0.01472  -0.00000    1  -0.00208   0.00146
       2   721  22  21.90801  -0.09199  -0.00000    1  -0.00208   0.00146
       3   721  23  23.00147   0.00147   0.00000    1  -0.00208   0.00146
       4   721  24  24.08177   0.08177  -0.00000    1  -0.00208   0.00146
       5   721  13  12.99780  -0.00220   0.00000    2   0.00208  -0.00146
       6   721  22  21.92004  -0.07996   0.00000    2   0.00208  -0.00146
       7   721  23  23.01267   0.01267  -0.00000    2   0.00208  -0.00146
       8   721  24  24.09307   0.09307   0.00000    2   0.00208  -0.00146

     total energy       -3090.29836194

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750634
 *******************************************************************************

     rms-error for type  1:  V =  5.2610D-04     B =  4.8153D-04
     rms-error for type  2:  V =  4.4502D-04     B =  3.7887D-04
     rms-error for type  3:  V =  8.5635D-04     B =  2.3399D-04
     rms-error for type  4:  V =  9.6522D-04     B =  8.0284D-03
     rms-error for type  5:  V =  3.6017D-04     B =  4.9356D-04
     rms-error for type  6:  V =  6.9046D-04     B =  5.4452D-04
     rms-error for type  7:  V =  1.1465D-03     B =  4.7089D-04
     rms-error for type  8:  V =  6.3991D-04     B =  7.0808D-03
     iter.  23     average:  V =  1.1465D-03     B =  8.0284D-03

     execution time for last iteration        11.213 sec


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


 *******************************************************************************
  23 ERR 0.115E-02 0.803E-02 EF  0.69795  0.00000 D  33.564 M   0.0569  -0.0012
     ETOT      -3090.29836194    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394337     2     2    core     -
          Al     1  13   2  s  1/2      -6.756140     2     4    core     -
          Al     1  13   2  p  1/2      -3.999255
          Al     1  13   2  p  3/2      -3.966922     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632088     2     2    core     -
          Ti     2  22   2  s  1/2     -38.143786     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699506
          Ti     2  22   2  p  3/2     -31.276513     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379540     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695073
          Ti     2  22   3  p  3/2      -1.646917     6    18    core     -

          V      3  23   1  s  1/2    -392.039658     2     2    core     -
          V      3  23   2  s  1/2     -42.995535     2     4    core     -
          V      3  23   2  p  1/2     -36.119818
          V      3  23   2  p  3/2     -35.599530     6    10    core     -
          V      3  23   3  s  1/2      -3.941521     2    12    core     -
          V      3  23   3  p  1/2      -2.084976
          V      3  23   3  p  3/2      -2.023503     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054060     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742255
          Cr     4  24   2  p  3/2     -40.108664     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493832     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463343
          Cr     4  24   3  p  3/2      -2.386613     6    18    core     -

          Al     5  13   1  s  1/2    -109.400835     2     2    core     -
          Al     5  13   2  s  1/2      -6.760938     2     4    core     -
          Al     5  13   2  p  1/2      -4.004110
          Al     5  13   2  p  3/2      -3.971769     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638698     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150966     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706623
          Ti     6  22   2  p  3/2     -31.283633     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384910     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699985
          Ti     6  22   3  p  3/2      -1.651783     6    18    core     -

          V      7  23   1  s  1/2    -392.046080     2     2    core     -
          V      7  23   2  s  1/2     -43.002125     2     4    core     -
          V      7  23   2  p  1/2     -36.126386
          V      7  23   2  p  3/2     -35.606099     6    10    core     -
          V      7  23   3  s  1/2      -3.946888     2    12    core     -
          V      7  23   3  p  1/2      -2.090026
          V      7  23   3  p  3/2      -2.028516     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212863     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057967     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746181
          Cr     8  24   2  p  3/2     -40.112588     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497280     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466617
          Cr     8  24   3  p  3/2      -2.389865     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39436759      -345272.603    -0.997
   1   1s1/2  1/2  -1   2    -109.39430707       345272.710     0.997
                                                      0.107    -0.000

   1   2s1/2 -1/2  -1  12      -6.75617612       -23341.698    -1.000
   1   2s1/2  1/2  -1   3      -6.75610413        23341.694     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96696562        -3544.962    -1.000
   1   2p3/2 -1/2  -2   4      -3.96693630        -1184.350    -0.331
   1   2p1/2 -1/2   1   5      -3.99924010        -6004.328     0.331
   1   2p3/2  1/2  -2   3      -3.96690703         1178.982     0.336
   1   2p1/2  1/2   1   3      -3.99926935         6009.684    -0.335
   1   2p3/2  3/2  -2   3      -3.96687782         3544.974     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.103
  *********************************************************


          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    -355.63209198     -1761354.493    -0.992
   2   1s1/2  1/2  -1   2    -355.63208310      1761354.497     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.14397081      -154127.548    -0.999
   2   2s1/2  1/2  -1   3     -38.14360203       154129.524     0.999
                                                      1.975    -0.000

   2   2p3/2 -3/2  -2  10     -31.27665958       -25845.892    -0.998
   2   2p3/2 -1/2  -2   3     -31.27656175        -8620.363    -0.332
   2   2p1/2 -1/2   1   5     -31.69945804       -45062.547     0.331
   2   2p3/2  1/2  -2   3     -31.27646396         8610.353     0.333
   2   2p1/2  1/2   1   3     -31.69955396        45072.217    -0.333
   2   2p3/2  3/2  -2   3     -31.27636622        25846.228     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38008332       -21233.452    -1.000
   2   3s1/2  1/2  -1   3      -3.37899606        21233.257     1.000
                                                     -0.195     0.000

   2   3p3/2 -3/2  -2  14      -1.64745661        -2969.238    -1.000
   2   3p3/2 -1/2  -2   4      -1.64709130        -1009.038    -0.313
   2   3p1/2 -1/2   1   5      -1.69489780        -5172.639     0.313
   2   3p3/2  1/2  -2   3      -1.64673148          971.655     0.353
   2   3p1/2  1/2   1   3      -1.69525800         5210.064    -0.353
   2   3p3/2  3/2  -2   3      -1.64637694         2969.186     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.771
                                      (S)             1.784
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000848

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03966666     -2023733.028    -0.991
   3   1s1/2  1/2  -1   2    -392.03964852      2023733.183     0.991
                                                      0.156    -0.000

   3   2s1/2 -1/2  -1   7     -42.99612129      -180153.915    -0.998
   3   2s1/2  1/2  -1   3     -42.99494932       180160.297     0.998
                                                      6.383    -0.000

   3   2p3/2 -3/2  -2   9     -35.59999324       -30275.334    -0.998
   3   2p3/2 -1/2  -2   3     -35.59968411       -10107.055    -0.331
   3   2p1/2 -1/2   1   5     -36.11966708       -52998.537     0.330
   3   2p3/2  1/2  -2   3     -35.59937533        10076.940     0.334
   3   2p1/2  1/2   1   3     -36.11996953        53027.557    -0.333
   3   2p3/2  3/2  -2   3     -35.59906692        30276.415     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94304583       -25397.167    -1.000
   3   3s1/2  1/2  -1   3      -3.93999598        25395.261     1.000
                                                     -1.906     0.000

   3   3p3/2 -3/2  -2  14      -2.02499811        -3601.498    -1.000
   3   3p3/2 -1/2  -2   4      -2.02396830        -1253.198    -0.289
   3   3p1/2 -1/2   1   5      -2.08450862        -6272.608     0.289
   3   3p3/2  1/2  -2   4      -2.02297247         1154.632     0.375
   3   3p1/2  1/2   1   4      -2.08550724         6371.603    -0.375
   3   3p3/2  3/2  -2   3      -2.02200746         3601.058     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.607
                                      (S)             4.632
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000889

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20871039     -2312160.590    -0.990
   4   1s1/2  1/2  -1   2    -430.20871354      2312159.641     0.990
                                                     -0.949     0.000

   4   2s1/2 -1/2  -1   7     -48.05107115      -209125.220    -0.998
   4   2s1/2  1/2  -1   3     -48.05704853       209091.696     0.998
                                                    -33.524     0.000

   4   2p3/2 -3/2  -2   9     -40.10632791       -35189.251    -0.998
   4   2p3/2 -1/2  -2   4     -40.10787797       -11657.078    -0.339
   4   2p1/2 -1/2   1   5     -40.74302370       -61951.766     0.338
   4   2p3/2  1/2  -2   3     -40.10943545        11802.109     0.326
   4   2p1/2  1/2   1   3     -40.74150103        61812.479    -0.325
   4   2p3/2  3/2  -2   3     -40.11100045        35183.592     0.998
                                                      0.086     0.000

   4   3s1/2 -1/2  -1  11      -4.48683891       -29935.322    -1.000
   4   3s1/2  1/2  -1   3      -4.50082585        29950.481     1.000
                                                     15.159    -0.000

   4   3p3/2 -3/2  -2  14      -2.37982763        -4283.627    -1.000
   4   3p3/2 -1/2  -2   4      -2.38384866        -1266.807    -0.476
   4   3p1/2 -1/2   1   5      -2.46611850        -7727.227     0.476
   4   3p3/2  1/2  -2   4      -2.38831017         1698.621     0.163
   4   3p1/2  1/2   1   4      -2.46163521         7291.990    -0.163
   4   3p3/2  3/2  -2   3      -2.39339885         4287.051     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -19.228
                                      (S)           -19.314
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001426

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40086403      -345273.608    -0.997
   5   1s1/2  1/2  -1   2    -109.40080593       345273.709     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.76097288       -23345.269    -1.000
   5   2s1/2  1/2  -1   3      -6.76090396        23345.266     1.000
                                                     -0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97181087        -3545.817    -1.000
   5   2p3/2 -1/2  -2   4      -3.97178283        -1184.518    -0.331
   5   2p1/2 -1/2   1   5      -4.00409628        -6005.878     0.331
   5   2p3/2  1/2  -2   3      -3.97175483         1179.383     0.335
   5   2p1/2  1/2   1   3      -4.00412426         6011.002    -0.335
   5   2p3/2  3/2  -2   3      -3.97172689         3545.829     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    -355.63870239     -1761354.030    -0.992
   6   1s1/2  1/2  -1   2    -355.63869323      1761354.047     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15116541      -154127.227    -0.999
   6   2s1/2  1/2  -1   3     -38.15076604       154129.369     0.999
                                                      2.142    -0.000

   6   2p3/2 -3/2  -2  10     -31.28379220       -25845.735    -0.998
   6   2p3/2 -1/2  -2   3     -31.28368619        -8620.735    -0.332
   6   2p1/2 -1/2   1   5     -31.70657152       -45061.886     0.331
   6   2p3/2  1/2  -2   3     -31.28358023         8609.888     0.333
   6   2p1/2  1/2   1   3     -31.70667545        45072.363    -0.333
   6   2p3/2  3/2  -2   3     -31.28347432        25846.099     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38549931       -21243.270    -1.000
   6   3s1/2  1/2  -1   3      -3.38432099        21243.055     1.000
                                                     -0.214     0.000

   6   3p3/2 -3/2  -2  15      -1.65236852        -2971.490    -1.000
   6   3p3/2 -1/2  -2   4      -1.65197207        -1011.458    -0.311
   6   3p1/2 -1/2   1   5      -1.69979600        -5174.803     0.311
   6   3p3/2  1/2  -2   3      -1.65158209          970.946     0.355
   6   3p1/2  1/2   1   3      -1.70018640         5215.361    -0.354
   6   3p3/2  3/2  -2   3      -1.65119828         2971.433     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.930
                                      (S)             1.944
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000887

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04608857     -2023733.096    -0.991
   7   1s1/2  1/2  -1   2    -392.04607086      2023733.265     0.991
                                                      0.169    -0.000

   7   2s1/2 -1/2  -1   7     -43.00274562      -180153.803    -0.998
   7   2s1/2  1/2  -1   3     -43.00150369       180160.575     0.998
                                                      6.772    -0.000

   7   2p3/2 -3/2  -2   9     -35.60658975       -30275.272    -0.998
   7   2p3/2 -1/2  -2   3     -35.60626227       -10107.943    -0.331
   7   2p1/2 -1/2   1   5     -36.12622650       -52997.617     0.330
   7   2p3/2  1/2  -2   3     -35.60593518        10076.042     0.334
   7   2p1/2  1/2   1   3     -36.12654688        53028.356    -0.333
   7   2p3/2  3/2  -2   3     -35.60560849        30276.418     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94850249       -25404.766    -1.000
   7   3s1/2  1/2  -1   3      -3.94527399        25402.718     1.000
                                                     -2.048     0.000

   7   3p3/2 -3/2  -2  14      -2.03009823        -3603.336    -1.000
   7   3p3/2 -1/2  -2   4      -2.02900637        -1257.093    -0.286
   7   3p1/2 -1/2   1   5      -2.08953366        -6272.404     0.286
   7   3p3/2  1/2  -2   4      -2.02795264         1152.782     0.378
   7   3p1/2  1/2   1   4      -2.09059038         6377.177    -0.378
   7   3p3/2  3/2  -2   3      -2.02693330         3602.864     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.868
                                      (S)             4.894
  *********************************************************


          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    -430.21285676     -2312161.451    -0.990
   8   1s1/2  1/2  -1   2    -430.21286975      2312160.279     0.990
                                                     -1.172     0.000

   8   2s1/2 -1/2  -1   7     -48.05432125      -209129.215    -0.998
   8   2s1/2  1/2  -1   3     -48.06161321       209088.404     0.998
                                                    -40.810     0.000

   8   2p3/2 -3/2  -2   9     -40.10973665       -35189.952    -0.998
   8   2p3/2 -1/2  -2   4     -40.11162678       -11641.486    -0.341
   8   2p1/2 -1/2   1   5     -40.74712154       -61966.912     0.339
   8   2p3/2  1/2  -2   3     -40.11352795        11818.528     0.325
   8   2p1/2  1/2   1   3     -40.74526274        61796.864    -0.324
   8   2p3/2  3/2  -2   3     -40.11544035        35183.063     0.998
                                                      0.104     0.000

   8   3s1/2 -1/2  -1  11      -4.48874303       -29937.607    -1.000
   8   3s1/2  1/2  -1   3      -4.50581655        29955.849     1.000
                                                     18.241    -0.000

   8   3p3/2 -3/2  -2  14      -2.38157827        -4284.299    -1.000
   8   3p3/2 -1/2  -2   4      -2.38636477        -1243.926    -0.504
   8   3p1/2 -1/2   1   5      -2.47013162        -7752.520     0.503
   8   3p3/2  1/2  -2   4      -2.39177734         1774.137     0.123
   8   3p1/2  1/2   1   4      -2.46469285         7218.190    -0.123
   8   3p3/2  3/2  -2   3      -2.39815296         4288.418     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.636
                                      (S)           -23.741
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001658


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317959379
                  INT       -0.0317959379     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001995287
                  INT       -0.0001995287     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011435
                  INT        0.0000011435     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377734553
                  INT       -0.0377734553     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007987563
                  INT       -0.0007987563     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001006755
                  INT       -0.0001006755     RAT   1.0000000000
 IT   3  charge   DNS       -0.0170192230
                  INT       -0.0170192230     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022510410
                  INT       -0.0022510410     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000213833
                  INT       -0.0000213833     RAT   1.0000000000
 IT   4  charge   DNS        0.0037168263
                  INT        0.0037168263     RAT   1.0000000000
 IT   4  spin     DNS        0.0007290439
                  INT        0.0007290439     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000068691
                  INT       -0.0000068691     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321214390
                  INT       -0.0321214390     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001678017
                  INT       -0.0001678017     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000025594
                  INT       -0.0000025594     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432558361
                  INT       -0.0432558361     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010260088
                  INT       -0.0010260088     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000699842
                  INT       -0.0000699842     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278177860
                  INT       -0.0278177860     RAT   1.0000000000
 IT   7  spin     DNS       -0.0022879114
                  INT       -0.0022879114     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000149283
                  INT       -0.0000149283     RAT   1.0000000000
 IT   8  charge   DNS       -0.0070357688
                  INT       -0.0070357688     RAT   1.0000000000
 IT   8  spin     DNS        0.0026377477
                  INT        0.0026377477     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001102277
                  INT       -0.0001102277     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9996735398
 <SCF>:     TOTDOSEF    33.5616461327  TOTDOSEFX   33.5616461327

 <CHRDNS>:  TOTNOS       8.9996735398  DQ          -0.0003264602
 <CHRDNS>:  TOTDOS      33.5616461327  TOTDOSX     33.5616461327


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00032646 els.
 E_F CORRECTION      0.00000973
 NEW FERMI ENERGY    0.69796142


  33 E= 0.6980 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1859   1.0492    0.0014  -0.0008  -0.00000  0.00000    -2.22 s      0.10
  p    1.7465   1.5386   -0.0142  -0.0036   0.00072  0.00001     0.02 ns     0.00
  d    1.7655   0.3372   -0.0094   0.0007  -0.00316 -0.00006    -0.01 cor    0.10
  f    0.3859   0.0603   -0.0049   0.0003  -0.00076  0.00000   -0.00
 sum   4.0837   2.9853   -0.0271  -0.0034  -0.00320 -0.00004    -2.22 v+c   -2.11
 E_band         1.28341191 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2220   0.5610   -0.0006  -0.0010   0.00000  0.00000    -4.93 s      1.78
  p    2.7674   0.6822   -0.0684  -0.0008   0.00102 -0.00003    -0.02 ns    -0.01
  d   15.5609   2.5979   -0.2305  -0.0164   0.01506 -0.00041    -0.04 cor    1.77
  f    0.4108   0.0670   -0.0052   0.0003  -0.00074  0.00001   -0.00
 sum  18.9611   3.9081   -0.3046  -0.0179   0.01534 -0.00043    -5.00 v+c   -3.23
 E_band         2.19493041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2179   0.6030   -0.0002  -0.0013   0.00000  0.00000    -6.83 s      4.63
  p    2.6213   0.7461   -0.0611  -0.0018   0.00106 -0.00002     0.00 ns    -0.02
  d   18.6848   3.5887   -0.1112  -0.0453   0.01526  0.00032     0.24 cor    4.61
  f    0.3946   0.0638   -0.0051   0.0003  -0.00073  0.00001   -0.00
 sum  21.9187   5.0016   -0.1776  -0.0482   0.01559  0.00031    -6.59 v+c   -1.99
 E_band         2.84379688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2193   0.6343   -0.0008   0.0011   0.00000 -0.00000     7.43 s    -19.31
  p    2.5807   0.7836   -0.0661   0.0019   0.00122 -0.00004    -0.07 ns     0.09
  d   19.6408   4.6028   -0.5694   0.1442   0.08536 -0.00170    -1.24 cor  -19.23
  f    0.3793   0.0609   -0.0043   0.0003  -0.00068  0.00001   -0.00
 sum  22.8201   6.0816   -0.6406   0.1476   0.08589 -0.00174     6.12 v+c  -13.11
 E_band         3.48680238 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2185   1.0460    0.0020  -0.0008  -0.00000  0.00000    -2.06 s      0.10
  p    1.7210   1.5402   -0.0127  -0.0034   0.00058  0.00001     0.02 ns     0.00
  d    1.9115   0.3504   -0.0195   0.0006  -0.00323 -0.00007    -0.01 cor    0.10
  f    0.3814   0.0612   -0.0064   0.0002  -0.00074  0.00000   -0.00
 sum   4.2324   2.9977   -0.0366  -0.0033  -0.00338 -0.00006    -2.06 v+c   -1.96
 E_band         1.27719834 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   0.5574   -0.0002  -0.0010   0.00000  0.00000    -4.66 s      1.94
  p    2.5836   0.7005   -0.0590  -0.0010   0.00088 -0.00002    -0.01 ns    -0.01
  d   14.1411   2.5946   -0.1631  -0.0171   0.01071 -0.00029    -0.01 cor    1.93
  f    0.4125   0.0676   -0.0068   0.0002  -0.00076  0.00000   -0.00
 sum  17.3740   3.9201   -0.2291  -0.0189   0.01083 -0.00031    -4.68 v+c   -2.75
 E_band         2.18020791 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2351   0.5989    0.0001  -0.0013  -0.00000  0.00000    -6.59 s      4.89
  p    2.4590   0.7623   -0.0525  -0.0019   0.00087 -0.00001     0.01 ns    -0.03
  d   18.2767   3.5871   -0.0692  -0.0462   0.00947  0.00036     0.25 cor    4.87
  f    0.3959   0.0645   -0.0067   0.0002  -0.00074  0.00000   -0.00
 sum  21.3667   5.0127   -0.1283  -0.0493   0.00960  0.00035    -6.32 v+c   -1.46
 E_band         2.82677941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2386   0.6290   -0.0004   0.0016  -0.00000 -0.00000    10.29 s    -23.74
  p    2.4319   0.7971   -0.0584   0.0025   0.00103 -0.00004    -0.07 ns     0.10
  d   20.7977   4.6053   -0.3484   0.1945   0.10090 -0.00247    -1.75 cor  -23.64
  f    0.3802   0.0616   -0.0058   0.0003  -0.00069  0.00000   -0.00
 sum  23.8483   6.0929   -0.4131   0.1989   0.10124 -0.00250     8.46 v+c  -15.17
 E_band         3.47373375 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5616   9.0000             0.0510           -0.00109
 E_band         4.89125672 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985338787501506     
 <SCF>:   QEL    21.908123101583797     
 <SCF>:   QEL    23.001592146537547     
 <SCF>:   QEL    24.081566025310828     
 <SCF>:   QEL    12.997744381559368     
 <SCF>:   QEL    21.920122101819977     
 <SCF>:   QEL    23.012695663786921     
 <SCF>:   QEL    24.092923567365556     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98534  -0.01466   0.00000    1  -0.00206   0.00144
       2   721  22  21.90812  -0.09188  -0.00000    1  -0.00206   0.00144
       3   721  23  23.00159   0.00159  -0.00000    1  -0.00206   0.00144
       4   721  24  24.08157   0.08157   0.00000    1  -0.00206   0.00144
       5   721  13  12.99774  -0.00226  -0.00000    2   0.00206  -0.00144
       6   721  22  21.92012  -0.07988   0.00000    2   0.00206  -0.00144
       7   721  23  23.01270   0.01270   0.00000    2   0.00206  -0.00144
       8   721  24  24.09292   0.09292  -0.00000    2   0.00206  -0.00144

     total energy       -3090.29837225

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750643
 *******************************************************************************

     rms-error for type  1:  V =  7.3712D-04     B =  4.8725D-04
     rms-error for type  2:  V =  1.5088D-03     B =  4.8020D-04
     rms-error for type  3:  V =  2.4967D-03     B =  4.6786D-04
     rms-error for type  4:  V =  2.8152D-03     B =  7.1383D-03
     rms-error for type  5:  V =  1.3465D-03     B =  4.7406D-04
     rms-error for type  6:  V =  1.0980D-03     B =  6.7133D-04
     rms-error for type  7:  V =  1.9606D-03     B =  7.7220D-04
     rms-error for type  8:  V =  2.2499D-03     B =  6.3058D-03
     iter.  24     average:  V =  2.8152D-03     B =  7.1383D-03

     execution time for last iteration        11.199 sec


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


 *******************************************************************************
  24 ERR 0.282E-02 0.714E-02 EF  0.69796  0.00001 D  33.562 M   0.0510  -0.0011
     ETOT      -3090.29837225    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394324     2     2    core     -
          Al     1  13   2  s  1/2      -6.756079     2     4    core     -
          Al     1  13   2  p  1/2      -3.999200
          Al     1  13   2  p  3/2      -3.966867     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632187     2     2    core     -
          Ti     2  22   2  s  1/2     -38.143868     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699591
          Ti     2  22   2  p  3/2     -31.276598     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379556     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695085
          Ti     2  22   3  p  3/2      -1.646929     6    18    core     -

          V      3  23   1  s  1/2    -392.039698     2     2    core     -
          V      3  23   2  s  1/2     -42.995582     2     4    core     -
          V      3  23   2  p  1/2     -36.119865
          V      3  23   2  p  3/2     -35.599577     6    10    core     -
          V      3  23   3  s  1/2      -3.941528     2    12    core     -
          V      3  23   3  p  1/2      -2.084980
          V      3  23   3  p  3/2      -2.023507     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208642     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054051     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742239
          Cr     4  24   2  p  3/2     -40.108649     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493824     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463335
          Cr     4  24   3  p  3/2      -2.386605     6    18    core     -

          Al     5  13   1  s  1/2    -109.400814     2     2    core     -
          Al     5  13   2  s  1/2      -6.760873     2     4    core     -
          Al     5  13   2  p  1/2      -4.004052
          Al     5  13   2  p  3/2      -3.971710     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638786     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151037     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706698
          Ti     6  22   2  p  3/2     -31.283708     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384922     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699994
          Ti     6  22   3  p  3/2      -1.651792     6    18    core     -

          V      7  23   1  s  1/2    -392.046117     2     2    core     -
          V      7  23   2  s  1/2     -43.002167     2     4    core     -
          V      7  23   2  p  1/2     -36.126429
          V      7  23   2  p  3/2     -35.606142     6    10    core     -
          V      7  23   3  s  1/2      -3.946895     2    12    core     -
          V      7  23   3  p  1/2      -2.090030
          V      7  23   3  p  3/2      -2.028520     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212800     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057961     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746169
          Cr     8  24   2  p  3/2     -40.112576     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497270     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466608
          Cr     8  24   3  p  3/2      -2.389856     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39435428      -345272.588    -0.997
   1   1s1/2  1/2  -1   2    -109.39429358       345272.695     0.997
                                                      0.107    -0.000

   1   2s1/2 -1/2  -1  12      -6.75611507       -23341.737    -1.000
   1   2s1/2  1/2  -1   3      -6.75604286        23341.733     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96691102        -3544.971    -1.000
   1   2p3/2 -1/2  -2   4      -3.96688162        -1184.361    -0.331
   1   2p1/2 -1/2   1   5      -3.99918544        -6004.336     0.331
   1   2p3/2  1/2  -2   3      -3.96685227         1178.978     0.336
   1   2p1/2  1/2   1   3      -3.99921477         6009.707    -0.335
   1   2p3/2  3/2  -2   3      -3.96682298         3544.983     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.103
  *********************************************************


          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    -355.63219183     -1761354.487    -0.992
   2   1s1/2  1/2  -1   2    -355.63218294      1761354.490     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.14405176      -154127.617    -0.999
   2   2s1/2  1/2  -1   3     -38.14368473       154129.582     0.999
                                                      1.966    -0.000

   2   2p3/2 -3/2  -2  10     -31.27674397       -25845.905    -0.998
   2   2p3/2 -1/2  -2   3     -31.27664660        -8620.344    -0.332
   2   2p1/2 -1/2   1   5     -31.69954358       -45062.592     0.331
   2   2p3/2  1/2  -2   3     -31.27654928         8610.381     0.333
   2   2p1/2  1/2   1   3     -31.69963904        45072.216    -0.333
   2   2p3/2  3/2  -2   3     -31.27645200        25846.240     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38009659       -21233.618    -1.000
   2   3s1/2  1/2  -1   3      -3.37901465        21233.423     1.000
                                                     -0.194     0.000

   2   3p3/2 -3/2  -2  14      -1.64746570        -2969.271    -1.000
   2   3p3/2 -1/2  -2   4      -1.64710221        -1008.951    -0.313
   2   3p1/2 -1/2   1   5      -1.69491092        -5172.793     0.313
   2   3p3/2  1/2  -2   3      -1.64674416          971.752     0.353
   2   3p1/2  1/2   1   3      -1.69526935         5210.035    -0.353
   2   3p3/2  3/2  -2   3      -1.64639133         2969.219     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.761
                                      (S)             1.775
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000843

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03970742     -2023732.989    -0.991
   3   1s1/2  1/2  -1   2    -392.03968922      2023733.143     0.991
                                                      0.154    -0.000

   3   2s1/2 -1/2  -1   7     -42.99616453      -180153.945    -0.998
   3   2s1/2  1/2  -1   3     -42.99499981       180160.287     0.998
                                                      6.342    -0.000

   3   2p3/2 -3/2  -2   9     -35.60003771       -30275.339    -0.998
   3   2p3/2 -1/2  -2   3     -35.59973048       -10106.962    -0.331
   3   2p1/2 -1/2   1   5     -36.11971534       -52998.629     0.330
   3   2p3/2  1/2  -2   3     -35.59942360        10077.032     0.334
   3   2p1/2  1/2   1   3     -36.12001593        53027.471    -0.333
   3   2p3/2  3/2  -2   3     -35.59911708        30276.413     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94304368       -25397.294    -1.000
   3   3s1/2  1/2  -1   3      -3.94001271        25395.401     1.000
                                                     -1.893     0.000

   3   3p3/2 -3/2  -2  14      -2.02499333        -3601.522    -1.000
   3   3p3/2 -1/2  -2   4      -2.02397008        -1252.859    -0.289
   3   3p1/2 -1/2   1   5      -2.08451620        -6273.002     0.289
   3   3p3/2  1/2  -2   4      -2.02298038         1154.902     0.375
   3   3p1/2  1/2   1   4      -2.08550867         6371.385    -0.375
   3   3p3/2  3/2  -2   3      -2.02202114         3601.086     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.579
                                      (S)             4.604
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000883

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20863989     -2312160.495    -0.990
   4   1s1/2  1/2  -1   2    -430.20864355      2312159.537     0.990
                                                     -0.959     0.000

   4   2s1/2 -1/2  -1   7     -48.05103526      -209125.257    -0.998
   4   2s1/2  1/2  -1   3     -48.05706672       209091.435     0.998
                                                    -33.822     0.000

   4   2p3/2 -3/2  -2   9     -40.10629126       -35189.249    -0.998
   4   2p3/2 -1/2  -2   4     -40.10785534       -11656.424    -0.339
   4   2p1/2 -1/2   1   5     -40.74301482       -61952.339     0.338
   4   2p3/2  1/2  -2   3     -40.10942698        11802.774     0.326
   4   2p1/2  1/2   1   3     -40.74147829        61811.784    -0.325
   4   2p3/2  3/2  -2   3     -40.11100629        35183.540     0.998
                                                      0.086     0.000

   4   3s1/2 -1/2  -1  11      -4.48676599       -29935.313    -1.000
   4   3s1/2  1/2  -1   3      -4.50088148        29950.583     1.000
                                                     15.270    -0.000

   4   3p3/2 -3/2  -2  14      -2.37975650        -4283.619    -1.000
   4   3p3/2 -1/2  -2   4      -2.38381037        -1265.756    -0.477
   4   3p1/2 -1/2   1   5      -2.46614027        -7728.301     0.477
   4   3p3/2  1/2  -2   4      -2.38831201         1701.657     0.162
   4   3p1/2  1/2   1   4      -2.46161668         7288.951    -0.161
   4   3p3/2  3/2  -2   3      -2.39345329         4287.068     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -19.423
                                      (S)           -19.510
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001441

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40084331      -345273.591    -0.997
   5   1s1/2  1/2  -1   2    -109.40078501       345273.691     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.76090798       -23345.303    -1.000
   5   2s1/2  1/2  -1   3      -6.76083883        23345.299     1.000
                                                     -0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97175224        -3545.825    -1.000
   5   2p3/2 -1/2  -2   4      -3.97172411        -1184.529    -0.331
   5   2p1/2 -1/2   1   5      -4.00403755        -6005.884     0.331
   5   2p3/2  1/2  -2   3      -3.97169602         1179.378     0.336
   5   2p1/2  1/2   1   3      -4.00406562         6011.024    -0.335
   5   2p3/2  3/2  -2   3      -3.97166799         3545.837     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.096
  *********************************************************


          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    -355.63879107     -1761354.023    -0.992
   6   1s1/2  1/2  -1   2    -355.63878187      1761354.039     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15123599      -154127.290    -0.999
   6   2s1/2  1/2  -1   3     -38.15083826       154129.423     0.999
                                                      2.133    -0.000

   6   2p3/2 -3/2  -2  10     -31.28386609       -25845.748    -0.998
   6   2p3/2 -1/2  -2   3     -31.28376050        -8620.717    -0.332
   6   2p1/2 -1/2   1   5     -31.70664647       -45061.928     0.331
   6   2p3/2  1/2  -2   3     -31.28365497         8609.914     0.333
   6   2p1/2  1/2   1   3     -31.70674998        45072.363    -0.333
   6   2p3/2  3/2  -2   3     -31.28354949        25846.111     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38550883       -21243.415    -1.000
   6   3s1/2  1/2  -1   3      -3.38433550        21243.202     1.000
                                                     -0.213     0.000

   6   3p3/2 -3/2  -2  15      -1.65237461        -2971.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65197987        -1011.375    -0.311
   6   3p1/2 -1/2   1   5      -1.69980582        -5174.944     0.311
   6   3p3/2  1/2  -2   3      -1.65159154          971.035     0.354
   6   3p1/2  1/2   1   3      -1.70019456         5215.330    -0.354
   6   3p3/2  3/2  -2   3      -1.65120932         2971.462     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.921
                                      (S)             1.936
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000883

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04612638     -2023733.058    -0.991
   7   1s1/2  1/2  -1   2    -392.04610858      2023733.227     0.991
                                                      0.168    -0.000

   7   2s1/2 -1/2  -1   7     -43.00278429      -180153.835    -0.998
   7   2s1/2  1/2  -1   3     -43.00155015       180160.563     0.998
                                                      6.728    -0.000

   7   2p3/2 -3/2  -2   9     -35.60662983       -30275.277    -0.998
   7   2p3/2 -1/2  -2   3     -35.60630438       -10107.844    -0.331
   7   2p1/2 -1/2   1   5     -36.12627064       -52997.715     0.330
   7   2p3/2  1/2  -2   3     -35.60597932        10076.141     0.334
   7   2p1/2  1/2   1   3     -36.12658903        53028.264    -0.333
   7   2p3/2  3/2  -2   3     -35.60565467        30276.416     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94849873       -25404.878    -1.000
   7   3s1/2  1/2  -1   3      -3.94529045        25402.846     1.000
                                                     -2.033     0.000

   7   3p3/2 -3/2  -2  14      -2.03009230        -3603.358    -1.000
   7   3p3/2 -1/2  -2   4      -2.02900749        -1256.726    -0.287
   7   3p1/2 -1/2   1   5      -2.08954086        -6272.821     0.286
   7   3p3/2  1/2  -2   4      -2.02796032         1153.067     0.378
   7   3p1/2  1/2   1   4      -2.09059099         6376.938    -0.377
   7   3p3/2  3/2  -2   3      -2.02694714         3602.889     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.838
                                      (S)             4.863
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000887

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21279348     -2312161.361    -0.990
   8   1s1/2  1/2  -1   2    -430.21280693      2312160.180     0.990
                                                     -1.181     0.000

   8   2s1/2 -1/2  -1   7     -48.05429254      -209129.238    -0.998
   8   2s1/2  1/2  -1   3     -48.06163040       209088.175     0.998
                                                    -41.062     0.000

   8   2p3/2 -3/2  -2   9     -40.10970680       -35189.949    -0.998
   8   2p3/2 -1/2  -2   4     -40.11160882       -11640.933    -0.341
   8   2p1/2 -1/2   1   5     -40.74711527       -61967.393     0.340
   8   2p3/2  1/2  -2   3     -40.11352202        11819.095     0.325
   8   2p1/2  1/2   1   3     -40.74524470        61796.268    -0.324
   8   2p3/2  3/2  -2   3     -40.11544660        35183.017     0.998
                                                      0.105     0.000

   8   3s1/2 -1/2  -1  11      -4.48867911       -29937.614    -1.000
   8   3s1/2  1/2  -1   3      -4.50586189        29955.947     1.000
                                                     18.333    -0.000

   8   3p3/2 -3/2  -2  14      -2.38151585        -4284.294    -1.000
   8   3p3/2 -1/2  -2   4      -2.38632882        -1243.176    -0.504
   8   3p1/2 -1/2   1   5      -2.47014972        -7753.293     0.504
   8   3p3/2  1/2  -2   4      -2.39177484         1776.913     0.122
   8   3p1/2  1/2   1   4      -2.46467736         7215.416    -0.121
   8   3p3/2  3/2  -2   3      -2.39819736         4288.434     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.805
                                      (S)           -23.910
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001670


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317969520
                  INT       -0.0317969520     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002013425
                  INT       -0.0002013425     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011862
                  INT        0.0000011862     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377713233
                  INT       -0.0377713233     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007995953
                  INT       -0.0007995953     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001017693
                  INT       -0.0001017693     RAT   1.0000000000
 IT   3  charge   DNS       -0.0170188795
                  INT       -0.0170188795     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022565834
                  INT       -0.0022565834     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000222816
                  INT       -0.0000222816     RAT   1.0000000000
 IT   4  charge   DNS        0.0037105021
                  INT        0.0037105021     RAT   1.0000000000
 IT   4  spin     DNS        0.0007375675
                  INT        0.0007375675     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000070489
                  INT       -0.0000070489     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321222077
                  INT       -0.0321222077     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001691456
                  INT       -0.0001691456     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000025462
                  INT       -0.0000025462     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432562179
                  INT       -0.0432562179     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010306170
                  INT       -0.0010306170     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000708680
                  INT       -0.0000708680     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278184050
                  INT       -0.0278184050     RAT   1.0000000000
 IT   7  spin     DNS       -0.0022991097
                  INT       -0.0022991097     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000156764
                  INT       -0.0000156764     RAT   1.0000000000
 IT   8  charge   DNS       -0.0070403646
                  INT       -0.0070403646     RAT   1.0000000000
 IT   8  spin     DNS        0.0026430039
                  INT        0.0026430039     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001109529
                  INT       -0.0001109529     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999227181
 <SCF>:     TOTDOSEF    33.5597819429  TOTDOSEFX   33.5597819429

 <CHRDNS>:  TOTNOS       8.9999227181  DQ          -0.0000772819
 <CHRDNS>:  TOTDOS      33.5597819429  TOTDOSX     33.5597819429


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00007728 els.
 E_F CORRECTION      0.00000230
 NEW FERMI ENERGY    0.69796372


  33 E= 0.6980 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1859   1.0492    0.0014  -0.0008  -0.00000  0.00000    -2.25 s      0.10
  p    1.7462   1.5386   -0.0145  -0.0036   0.00072  0.00001     0.02 ns     0.00
  d    1.7655   0.3372   -0.0095   0.0007  -0.00319 -0.00006    -0.01 cor    0.10
  f    0.3859   0.0603   -0.0050   0.0003  -0.00076  0.00000   -0.00
 sum   4.0835   2.9853   -0.0276  -0.0034  -0.00323 -0.00004    -2.24 v+c   -2.14
 E_band         1.28341390 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2220   0.5610   -0.0006  -0.0010   0.00000  0.00000    -4.97 s      1.77
  p    2.7671   0.6822   -0.0692  -0.0008   0.00103 -0.00003    -0.02 ns    -0.01
  d   15.5606   2.5979   -0.2325  -0.0164   0.01513 -0.00041    -0.04 cor    1.76
  f    0.4108   0.0670   -0.0052   0.0003  -0.00075  0.00001   -0.00
 sum  18.9605   3.9081   -0.3076  -0.0179   0.01541 -0.00044    -5.03 v+c   -3.27
 E_band         2.19493065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2179   0.6030   -0.0002  -0.0014   0.00000  0.00000    -6.85 s      4.60
  p    2.6210   0.7461   -0.0619  -0.0018   0.00107 -0.00002     0.00 ns    -0.02
  d   18.6841   3.5886   -0.1135  -0.0452   0.01547  0.00031     0.24 cor    4.58
  f    0.3946   0.0638   -0.0051   0.0003  -0.00073  0.00001   -0.00
 sum  21.9176   5.0015   -0.1808  -0.0481   0.01580  0.00030    -6.62 v+c   -2.04
 E_band         2.84378584 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2193   0.6343   -0.0008   0.0011   0.00000 -0.00000     7.51 s    -19.51
  p    2.5803   0.7836   -0.0670   0.0019   0.00123 -0.00004    -0.07 ns     0.09
  d   19.6389   4.6028   -0.5757   0.1456   0.08609 -0.00172    -1.25 cor  -19.42
  f    0.3793   0.0609   -0.0044   0.0003  -0.00069  0.00001   -0.00
 sum  22.8178   6.0816   -0.6478   0.1490   0.08663 -0.00175     6.18 v+c  -13.24
 E_band         3.48682173 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2185   1.0460    0.0020  -0.0008  -0.00000  0.00000    -2.09 s      0.10
  p    1.7208   1.5402   -0.0130  -0.0034   0.00059  0.00001     0.02 ns     0.00
  d    1.9115   0.3504   -0.0196   0.0006  -0.00326 -0.00007    -0.01 cor    0.10
  f    0.3814   0.0612   -0.0065   0.0002  -0.00074  0.00000   -0.00
 sum   4.2322   2.9977   -0.0372  -0.0033  -0.00342 -0.00006    -2.08 v+c   -1.99
 E_band         1.27720214 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   0.5574   -0.0002  -0.0010   0.00000  0.00000    -4.69 s      1.94
  p    2.5833   0.7005   -0.0598  -0.0010   0.00088 -0.00002    -0.01 ns    -0.01
  d   14.1409   2.5946   -0.1655  -0.0171   0.01080 -0.00030    -0.01 cor    1.92
  f    0.4125   0.0676   -0.0069   0.0002  -0.00077  0.00000   -0.00
 sum  17.3735   3.9201   -0.2325  -0.0189   0.01092 -0.00031    -4.71 v+c   -2.79
 E_band         2.18020592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2351   0.5988    0.0001  -0.0013   0.00000  0.00000    -6.61 s      4.86
  p    2.4587   0.7622   -0.0533  -0.0019   0.00088 -0.00001     0.01 ns    -0.03
  d   18.2763   3.5871   -0.0715  -0.0462   0.00964  0.00035     0.25 cor    4.84
  f    0.3959   0.0645   -0.0068   0.0002  -0.00074  0.00000   -0.00
 sum  21.3660   5.0127   -0.1314  -0.0492   0.00978  0.00035    -6.35 v+c   -1.51
 E_band         2.82678691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2386   0.6290   -0.0004   0.0016  -0.00000 -0.00000    10.35 s    -23.91
  p    2.4315   0.7971   -0.0591   0.0025   0.00104 -0.00004    -0.07 ns     0.11
  d   20.7963   4.6053   -0.3519   0.1957   0.10152 -0.00248    -1.76 cor  -23.80
  f    0.3802   0.0616   -0.0059   0.0003  -0.00070  0.00000   -0.00
 sum  23.8466   6.0930   -0.4174   0.2001   0.10186 -0.00252     8.52 v+c  -15.29
 E_band         3.47375459 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5598   9.0000             0.0517           -0.00111
 E_band         4.89126690 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985333480741470     
 <SCF>:   QEL    21.908098127650888     
 <SCF>:   QEL    23.001539952115280     
 <SCF>:   QEL    24.081626735991279     
 <SCF>:   QEL    12.997746225267125     
 <SCF>:   QEL    21.920095772309335     
 <SCF>:   QEL    23.012679319904464     
 <SCF>:   QEL    24.092986356187264     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98533  -0.01467   0.00000    1  -0.00206   0.00145
       2   721  22  21.90810  -0.09190  -0.00000    1  -0.00206   0.00145
       3   721  23  23.00154   0.00154  -0.00000    1  -0.00206   0.00145
       4   721  24  24.08163   0.08163  -0.00000    1  -0.00206   0.00145
       5   721  13  12.99775  -0.00225   0.00000    2   0.00206  -0.00145
       6   721  22  21.92010  -0.07990  -0.00000    2   0.00206  -0.00145
       7   721  23  23.01268   0.01268   0.00000    2   0.00206  -0.00145
       8   721  24  24.09299   0.09299  -0.00000    2   0.00206  -0.00145

     total energy       -3090.29837133

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750643
 *******************************************************************************

     rms-error for type  1:  V =  5.4930D-04     B =  4.7666D-04
     rms-error for type  2:  V =  9.6100D-04     B =  4.5510D-04
     rms-error for type  3:  V =  1.6813D-03     B =  4.2340D-04
     rms-error for type  4:  V =  1.8271D-03     B =  7.2634D-03
     rms-error for type  5:  V =  1.1341D-03     B =  4.6679D-04
     rms-error for type  6:  V =  5.2172D-04     B =  6.4083D-04
     rms-error for type  7:  V =  1.5502D-03     B =  7.2020D-04
     rms-error for type  8:  V =  1.2850D-03     B =  6.4193D-03
     iter.  25     average:  V =  1.8271D-03     B =  7.2634D-03

     execution time for last iteration        11.213 sec


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


 *******************************************************************************
  25 ERR 0.183E-02 0.726E-02 EF  0.69796  0.00000 D  33.560 M   0.0517  -0.0011
     ETOT      -3090.29837133    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394351     2     2    core     -
          Al     1  13   2  s  1/2      -6.756103     2     4    core     -
          Al     1  13   2  p  1/2      -3.999222
          Al     1  13   2  p  3/2      -3.966889     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632256     2     2    core     -
          Ti     2  22   2  s  1/2     -38.143884     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699613
          Ti     2  22   2  p  3/2     -31.276619     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379552     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695082
          Ti     2  22   3  p  3/2      -1.646926     6    18    core     -

          V      3  23   1  s  1/2    -392.039799     2     2    core     -
          V      3  23   2  s  1/2     -42.995619     2     4    core     -
          V      3  23   2  p  1/2     -36.119910
          V      3  23   2  p  3/2     -35.599622     6    10    core     -
          V      3  23   3  s  1/2      -3.941529     2    12    core     -
          V      3  23   3  p  1/2      -2.084982
          V      3  23   3  p  3/2      -2.023508     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208830     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054122     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742325
          Cr     4  24   2  p  3/2     -40.108734     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493830     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463342
          Cr     4  24   3  p  3/2      -2.386612     6    18    core     -

          Al     5  13   1  s  1/2    -109.400848     2     2    core     -
          Al     5  13   2  s  1/2      -6.760906     2     4    core     -
          Al     5  13   2  p  1/2      -4.004081
          Al     5  13   2  p  3/2      -3.971740     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638848     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151049     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706715
          Ti     6  22   2  p  3/2     -31.283724     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384919     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699992
          Ti     6  22   3  p  3/2      -1.651790     6    18    core     -

          V      7  23   1  s  1/2    -392.046209     2     2    core     -
          V      7  23   2  s  1/2     -43.002200     2     4    core     -
          V      7  23   2  p  1/2     -36.126469
          V      7  23   2  p  3/2     -35.606181     6    10    core     -
          V      7  23   3  s  1/2      -3.946896     2    12    core     -
          V      7  23   3  p  1/2      -2.090032
          V      7  23   3  p  3/2      -2.028522     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212984     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746253
          Cr     8  24   2  p  3/2     -40.112660     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497280     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466618
          Cr     8  24   3  p  3/2      -2.389866     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39437950      -345272.635    -0.997
   1   1s1/2  1/2  -1   2    -109.39432152       345272.739     0.997
                                                      0.103    -0.000

   1   2s1/2 -1/2  -1  12      -6.75613777       -23341.721    -1.000
   1   2s1/2  1/2  -1   3      -6.75606875        23341.717     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96693082        -3544.969    -1.000
   1   2p3/2 -1/2  -2   4      -3.96690270        -1184.242    -0.331
   1   2p1/2 -1/2   1   5      -3.99920776        -6004.450     0.331
   1   2p3/2  1/2  -2   3      -3.96687463         1179.093     0.336
   1   2p1/2  1/2   1   3      -3.99923582         6009.587    -0.335
   1   2p3/2  3/2  -2   3      -3.96684661         3544.981     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.100
                                      (S)             0.100
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63226086     -1761354.572    -0.992
   2   1s1/2  1/2  -1   2    -355.63225210      1761354.578     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.14406445      -154127.729    -0.999
   2   2s1/2  1/2  -1   3     -38.14370282       154129.667     0.999
                                                      1.937    -0.000

   2   2p3/2 -3/2  -2  10     -31.27676272       -25845.930    -0.998
   2   2p3/2 -1/2  -2   3     -31.27666676        -8620.279    -0.332
   2   2p1/2 -1/2   1   5     -31.69956555       -45062.701     0.331
   2   2p3/2  1/2  -2   3     -31.27657085         8610.461     0.333
   2   2p1/2  1/2   1   3     -31.69965962        45072.185    -0.333
   2   2p3/2  3/2  -2   3     -31.27647497        25846.260     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38008545       -21233.591    -1.000
   2   3s1/2  1/2  -1   3      -3.37901879        21233.399     1.000
                                                     -0.191     0.000

   2   3p3/2 -3/2  -2  14      -1.64745562        -2969.266    -1.000
   2   3p3/2 -1/2  -2   4      -1.64709729        -1008.672    -0.313
   2   3p1/2 -1/2   1   5      -1.69491065        -5173.063     0.313
   2   3p3/2  1/2  -2   3      -1.64674426          971.994     0.353
   2   3p1/2  1/2   1   3      -1.69526406         5209.782    -0.352
   2   3p3/2  3/2  -2   3      -1.64639630         2969.215     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.739
                                      (S)             1.752
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000835

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03980778     -2023733.091    -0.991
   3   1s1/2  1/2  -1   2    -392.03979023      2023733.247     0.991
                                                      0.156    -0.000

   3   2s1/2 -1/2  -1   7     -42.99620176      -180154.075    -0.998
   3   2s1/2  1/2  -1   3     -42.99503720       180160.421     0.998
                                                      6.346    -0.000

   3   2p3/2 -3/2  -2   9     -35.60008176       -30275.368    -0.998
   3   2p3/2 -1/2  -2   3     -35.59977463       -10106.967    -0.331
   3   2p1/2 -1/2   1   5     -36.11976015       -52998.685     0.330
   3   2p3/2  1/2  -2   3     -35.59946785        10077.047     0.334
   3   2p1/2  1/2   1   3     -36.12006063        53027.516    -0.333
   3   2p3/2  3/2  -2   3     -35.59916143        30276.442     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94304445       -25397.300    -1.000
   3   3s1/2  1/2  -1   3      -3.94001375        25395.400     1.000
                                                     -1.900     0.000

   3   3p3/2 -3/2  -2  14      -2.02499431        -3601.524    -1.000
   3   3p3/2 -1/2  -2   4      -2.02397124        -1252.850    -0.289
   3   3p1/2 -1/2   1   5      -2.08451752        -6273.012     0.289
   3   3p3/2  1/2  -2   4      -2.02298171         1154.909     0.375
   3   3p1/2  1/2   1   4      -2.08550983         6371.380    -0.375
   3   3p3/2  3/2  -2   3      -2.02202262         3601.086     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.577
                                      (S)             4.601
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000883

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20882892     -2312160.638    -0.990
   4   1s1/2  1/2  -1   2    -430.20883183      2312159.731     0.990
                                                     -0.908     0.000

   4   2s1/2 -1/2  -1   7     -48.05126064      -209124.653    -0.998
   4   2s1/2  1/2  -1   3     -48.05698378       209092.554     0.998
                                                    -32.099     0.000

   4   2p3/2 -3/2  -2   9     -40.10649697       -35189.161    -0.998
   4   2p3/2 -1/2  -2   4     -40.10798138       -11660.108    -0.339
   4   2p1/2 -1/2   1   5     -40.74306096       -61948.922     0.338
   4   2p3/2  1/2  -2   3     -40.10947259        11798.968     0.326
   4   2p1/2  1/2   1   3     -40.74160307        61815.561    -0.325
   4   2p3/2  3/2  -2   3     -40.11097071        35183.743     0.998
                                                      0.082     0.000

   4   3s1/2 -1/2  -1  11      -4.48713507       -29935.698    -1.000
   4   3s1/2  1/2  -1   3      -4.50052584        29950.223     1.000
                                                     14.525    -0.000

   4   3p3/2 -3/2  -2  14      -2.38011569        -4283.707    -1.000
   4   3p3/2 -1/2  -2   4      -2.38398441        -1271.757    -0.471
   4   3p1/2 -1/2   1   5      -2.46597970        -7722.224     0.470
   4   3p3/2  1/2  -2   4      -2.38826050         1684.755     0.171
   4   3p1/2  1/2   1   4      -2.46168273         7305.946    -0.171
   4   3p3/2  3/2  -2   3      -2.39310802         4286.988     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -18.399
                                      (S)           -18.481
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001366

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40087606      -345273.638    -0.997
   5   1s1/2  1/2  -1   2    -109.40082061       345273.735     0.997
                                                      0.097    -0.000

   5   2s1/2 -1/2  -1  12      -6.76093866       -23345.288    -1.000
   5   2s1/2  1/2  -1   3      -6.76087280        23345.285     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97177992        -3545.823    -1.000
   5   2p3/2 -1/2  -2   4      -3.97175311        -1184.406    -0.331
   5   2p1/2 -1/2   1   5      -4.00406785        -6006.002     0.331
   5   2p3/2  1/2  -2   3      -3.97172634         1179.497     0.335
   5   2p1/2  1/2   1   3      -4.00409460         6010.900    -0.335
   5   2p3/2  3/2  -2   3      -3.97169962         3545.834     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    -355.63885226     -1761354.104    -0.992
   6   1s1/2  1/2  -1   2    -355.63884326      1761354.122     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15124356      -154127.402    -0.999
   6   2s1/2  1/2  -1   3     -38.15085417       154129.491     0.999
                                                      2.089    -0.000

   6   2p3/2 -3/2  -2  10     -31.28387948       -25845.772    -0.998
   6   2p3/2 -1/2  -2   3     -31.28377610        -8620.611    -0.332
   6   2p1/2 -1/2   1   5     -31.70666461       -45062.072     0.331
   6   2p3/2  1/2  -2   3     -31.28367276         8610.033     0.333
   6   2p1/2  1/2   1   3     -31.70676597        45072.290    -0.333
   6   2p3/2  3/2  -2   3     -31.28356947        25846.127     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38549383       -21243.383    -1.000
   6   3s1/2  1/2  -1   3      -3.38434441        21243.175     1.000
                                                     -0.208     0.000

   6   3p3/2 -3/2  -2  15      -1.65236070        -2971.512    -1.000
   6   3p3/2 -1/2  -2   4      -1.65197406        -1010.937    -0.312
   6   3p1/2 -1/2   1   5      -1.69980728        -5175.372     0.312
   6   3p3/2  1/2  -2   3      -1.65159359          971.413     0.354
   6   3p1/2  1/2   1   3      -1.70018816         5214.940    -0.354
   6   3p3/2  3/2  -2   3      -1.65121898         2971.457     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.885
                                      (S)             1.899
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000870

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04621723     -2023733.156    -0.991
   7   1s1/2  1/2  -1   2    -392.04620017      2023733.325     0.991
                                                      0.168    -0.000

   7   2s1/2 -1/2  -1   7     -43.00281348      -180153.971    -0.998
   7   2s1/2  1/2  -1   3     -43.00158573       180160.669     0.998
                                                      6.698    -0.000

   7   2p3/2 -3/2  -2   9     -35.60666590       -30275.307    -0.998
   7   2p3/2 -1/2  -2   3     -35.60634220       -10107.767    -0.331
   7   2p1/2 -1/2   1   5     -36.12631070       -52997.845     0.330
   7   2p3/2  1/2  -2   3     -35.60601889        10076.235     0.334
   7   2p1/2  1/2   1   3     -36.12662737        53028.228    -0.333
   7   2p3/2  3/2  -2   3     -35.60569598        30276.440     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94849206       -25404.870    -1.000
   7   3s1/2  1/2  -1   3      -3.94530023        25402.840     1.000
                                                     -2.030     0.000

   7   3p3/2 -3/2  -2  14      -2.03008611        -3603.356    -1.000
   7   3p3/2 -1/2  -2   4      -2.02900713        -1256.416    -0.287
   7   3p1/2 -1/2   1   5      -2.08954518        -6273.130     0.287
   7   3p3/2  1/2  -2   4      -2.02796539         1153.297     0.377
   7   3p1/2  1/2   1   4      -2.09058987         6376.706    -0.377
   7   3p3/2  3/2  -2   3      -2.02695729         3602.888     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.811
                                      (S)             4.836
  *********************************************************


          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    -430.21297802     -2312161.503    -0.990
   8   1s1/2  1/2  -1   2    -430.21299086      2312160.368     0.990
                                                     -1.136     0.000

   8   2s1/2 -1/2  -1   7     -48.05449682      -209128.737    -0.998
   8   2s1/2  1/2  -1   3     -48.06156588       209089.176     0.998
                                                    -39.561     0.000

   8   2p3/2 -3/2  -2   9     -40.10989529       -35189.878    -0.998
   8   2p3/2 -1/2  -2   4     -40.11172800       -11644.131    -0.340
   8   2p1/2 -1/2   1   5     -40.74716461       -61964.439     0.339
   8   2p3/2  1/2  -2   3     -40.11357108        11815.763     0.325
   8   2p1/2  1/2   1   3     -40.74536259        61799.587    -0.324
   8   2p3/2  3/2  -2   3     -40.11542473        35183.199     0.998
                                                      0.101     0.000

   8   3s1/2 -1/2  -1  11      -4.48900420       -29937.944    -1.000
   8   3s1/2  1/2  -1   3      -4.50555521        29955.630     1.000
                                                     17.687    -0.000

   8   3p3/2 -3/2  -2  14      -2.38183245        -4284.370    -1.000
   8   3p3/2 -1/2  -2   4      -2.38649255        -1247.570    -0.499
   8   3p1/2 -1/2   1   5      -2.47000454        -7748.832     0.499
   8   3p3/2  1/2  -2   4      -2.39174582         1761.053     0.130
   8   3p1/2  1/2   1   4      -2.46472587         7231.356    -0.130
   8   3p3/2  3/2  -2   3      -2.39789971         4288.364     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.909
                                      (S)           -23.010
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001609


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317965239
                  INT       -0.0317965239     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001921610
                  INT       -0.0001921610     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000010318
                  INT        0.0000010318     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377630444
                  INT       -0.0377630444     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007781372
                  INT       -0.0007781372     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000967439
                  INT       -0.0000967439     RAT   1.0000000000
 IT   3  charge   DNS       -0.0170120148
                  INT       -0.0170120148     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022010875
                  INT       -0.0022010875     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000188248
                  INT       -0.0000188248     RAT   1.0000000000
 IT   4  charge   DNS        0.0037333126
                  INT        0.0037333126     RAT   1.0000000000
 IT   4  spin     DNS        0.0006726076
                  INT        0.0006726076     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000057443
                  INT       -0.0000057443     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321215791
                  INT       -0.0321215791     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001618656
                  INT       -0.0001618656     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000025498
                  INT       -0.0000025498     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432496290
                  INT       -0.0432496290     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009958097
                  INT       -0.0009958097     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000667220
                  INT       -0.0000667220     RAT   1.0000000000
 IT   7  charge   DNS       -0.0278142210
                  INT       -0.0278142210     RAT   1.0000000000
 IT   7  spin     DNS       -0.0022136083
                  INT       -0.0022136083     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000133267
                  INT       -0.0000133267     RAT   1.0000000000
 IT   8  charge   DNS       -0.0070248363
                  INT       -0.0070248363     RAT   1.0000000000
 IT   8  spin     DNS        0.0025897766
                  INT        0.0025897766     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001065976
                  INT       -0.0001065976     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001110206
 <SCF>:     TOTDOSEF    33.5562926172  TOTDOSEFX   33.5562926172

 <CHRDNS>:  TOTNOS       9.0001110206  DQ           0.0001110206
 <CHRDNS>:  TOTDOS      33.5562926172  TOTDOSX     33.5562926172


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00011102 els.
 E_F CORRECTION     -0.00000331
 NEW FERMI ENERGY    0.69796041


  33 E= 0.6980 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1858   1.0492    0.0014  -0.0008  -0.00000  0.00000    -2.13 s      0.10
  p    1.7460   1.5386   -0.0133  -0.0034   0.00069  0.00001     0.02 ns     0.00
  d    1.7655   0.3372   -0.0090   0.0006  -0.00305 -0.00005    -0.01 cor    0.10
  f    0.3858   0.0603   -0.0047   0.0003  -0.00073  0.00000   -0.00
 sum   4.0832   2.9853   -0.0255  -0.0033  -0.00309 -0.00004    -2.12 v+c   -2.02
 E_band         1.28340919 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2220   0.5610   -0.0005  -0.0010   0.00000  0.00000    -4.77 s      1.75
  p    2.7669   0.6822   -0.0654  -0.0008   0.00099 -0.00003    -0.02 ns    -0.01
  d   15.5600   2.5979   -0.2234  -0.0159   0.01471 -0.00039    -0.04 cor    1.74
  f    0.4107   0.0670   -0.0049   0.0003  -0.00072  0.00000   -0.00
 sum  18.9597   3.9081   -0.2942  -0.0175   0.01497 -0.00041    -4.83 v+c   -3.09
 E_band         2.19491762 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2178   0.6030   -0.0002  -0.0013   0.00000  0.00000    -6.66 s      4.60
  p    2.6208   0.7461   -0.0584  -0.0018   0.00102 -0.00002     0.00 ns    -0.02
  d   18.6827   3.5886   -0.1061  -0.0446   0.01460  0.00032     0.24 cor    4.58
  f    0.3946   0.0638   -0.0048   0.0002  -0.00070  0.00000   -0.00
 sum  21.9159   5.0015   -0.1695  -0.0475   0.01492  0.00031    -6.42 v+c   -1.84
 E_band         2.84376830 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.6343   -0.0007   0.0010   0.00000 -0.00000     7.09 s    -18.48
  p    2.5800   0.7836   -0.0632   0.0018   0.00117 -0.00004    -0.07 ns     0.08
  d   19.6350   4.6028   -0.5442   0.1379   0.08190 -0.00162    -1.18 cor  -18.40
  f    0.3793   0.0609   -0.0041   0.0003  -0.00066  0.00001   -0.00
 sum  22.8135   6.0817   -0.6122   0.1410   0.08241 -0.00166     5.84 v+c  -12.56
 E_band         3.48688322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2185   1.0460    0.0020  -0.0007  -0.00000  0.00000    -1.95 s      0.09
  p    1.7206   1.5402   -0.0119  -0.0032   0.00056  0.00001     0.02 ns     0.00
  d    1.9115   0.3504   -0.0188   0.0006  -0.00309 -0.00007    -0.01 cor    0.09
  f    0.3814   0.0612   -0.0062   0.0002  -0.00071  0.00000   -0.00
 sum   4.2319   2.9977   -0.0348  -0.0032  -0.00324 -0.00006    -1.94 v+c   -1.85
 E_band         1.27720027 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   0.5574   -0.0001  -0.0009   0.00000  0.00000    -4.49 s      1.90
  p    2.5831   0.7005   -0.0563  -0.0010   0.00084 -0.00002    -0.01 ns    -0.01
  d   14.1398   2.5945   -0.1535  -0.0166   0.01029 -0.00028    -0.01 cor    1.89
  f    0.4124   0.0676   -0.0066   0.0002  -0.00073  0.00000   -0.00
 sum  17.3722   3.9201   -0.2165  -0.0183   0.01040 -0.00029    -4.51 v+c   -2.63
 E_band         2.18018906 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2351   0.5988    0.0002  -0.0013  -0.00000  0.00000    -6.40 s      4.84
  p    2.4584   0.7623   -0.0500  -0.0019   0.00084 -0.00001     0.01 ns    -0.03
  d   18.2748   3.5871   -0.0619  -0.0453   0.00889  0.00036     0.25 cor    4.81
  f    0.3958   0.0645   -0.0064   0.0002  -0.00071  0.00000   -0.00
 sum  21.3641   5.0127   -0.1180  -0.0483   0.00902  0.00036    -6.14 v+c   -1.33
 E_band         2.82677043 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2385   0.6290   -0.0004   0.0016  -0.00000 -0.00000    10.02 s    -23.01
  p    2.4312   0.7971   -0.0557   0.0024   0.00099 -0.00004    -0.07 ns     0.10
  d   20.7933   4.6053   -0.3346   0.1888   0.09784 -0.00239    -1.69 cor  -22.91
  f    0.3802   0.0616   -0.0056   0.0003  -0.00067  0.00000   -0.00
 sum  23.8433   6.0930   -0.3963   0.1931   0.09816 -0.00243     8.25 v+c  -14.66
 E_band         3.47381936 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5563   9.0000             0.0487           -0.00104
 E_band         4.89128051 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985323880056407     
 <SCF>:   QEL    21.908087568963641     
 <SCF>:   QEL    23.001527329745290     
 <SCF>:   QEL    24.081657054804481     
 <SCF>:   QEL    12.997745246092054     
 <SCF>:   QEL    21.920076857557966     
 <SCF>:   QEL    23.012668757675073     
 <SCF>:   QEL    24.093022528836372     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98532  -0.01468  -0.00000    1  -0.00206   0.00145
       2   721  22  21.90809  -0.09191   0.00000    1  -0.00206   0.00145
       3   721  23  23.00153   0.00153  -0.00000    1  -0.00206   0.00145
       4   721  24  24.08166   0.08166   0.00000    1  -0.00206   0.00145
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00206  -0.00145
       6   721  22  21.92008  -0.07992   0.00000    2   0.00206  -0.00145
       7   721  23  23.01267   0.01267  -0.00000    2   0.00206  -0.00145
       8   721  24  24.09302   0.09302  -0.00000    2   0.00206  -0.00145

     total energy       -3090.29837668

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750645
 *******************************************************************************

     rms-error for type  1:  V =  6.9546D-04     B =  4.7421D-04
     rms-error for type  2:  V =  9.5695D-04     B =  5.1341D-04
     rms-error for type  3:  V =  1.6223D-03     B =  5.5235D-04
     rms-error for type  4:  V =  1.5396D-03     B =  6.8242D-03
     rms-error for type  5:  V =  1.2933D-03     B =  4.5367D-04
     rms-error for type  6:  V =  4.2850D-04     B =  6.9824D-04
     rms-error for type  7:  V =  1.4957D-03     B =  8.6368D-04
     rms-error for type  8:  V =  9.6899D-04     B =  6.0405D-03
     iter.  26     average:  V =  1.6223D-03     B =  6.8242D-03

     execution time for last iteration        11.201 sec


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


 *******************************************************************************
  26 ERR 0.162E-02 0.682E-02 EF  0.69796 -0.00000 D  33.556 M   0.0487  -0.0010
     ETOT      -3090.29837668    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394629     2     2    core     -
          Al     1  13   2  s  1/2      -6.756081     2     4    core     -
          Al     1  13   2  p  1/2      -3.999206
          Al     1  13   2  p  3/2      -3.966873     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633471     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144384     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700198
          Ti     2  22   2  p  3/2     -31.277198     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379586     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695115
          Ti     2  22   3  p  3/2      -1.646957     6    18    core     -

          V      3  23   1  s  1/2    -392.041354     2     2    core     -
          V      3  23   2  s  1/2     -42.996379     2     4    core     -
          V      3  23   2  p  1/2     -36.120769
          V      3  23   2  p  3/2     -35.600474     6    10    core     -
          V      3  23   3  s  1/2      -3.941609     2    12    core     -
          V      3  23   3  p  1/2      -2.085053
          V      3  23   3  p  3/2      -2.023577     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211436     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055383     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743765
          Cr     4  24   2  p  3/2     -40.110159     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493937     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463441
          Cr     4  24   3  p  3/2      -2.386706     6    18    core     -

          Al     5  13   1  s  1/2    -109.401207     2     2    core     -
          Al     5  13   2  s  1/2      -6.760973     2     4    core     -
          Al     5  13   2  p  1/2      -4.004155
          Al     5  13   2  p  3/2      -3.971813     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639970     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151504     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707249
          Ti     6  22   2  p  3/2     -31.284252     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384961     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700033
          Ti     6  22   3  p  3/2      -1.651830     6    18    core     -

          V      7  23   1  s  1/2    -392.047636     2     2    core     -
          V      7  23   2  s  1/2     -43.002883     2     4    core     -
          V      7  23   2  p  1/2     -36.127245
          V      7  23   2  p  3/2     -35.606950     6    10    core     -
          V      7  23   3  s  1/2      -3.946974     2    12    core     -
          V      7  23   3  p  1/2      -2.090104
          V      7  23   3  p  3/2      -2.028591     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215513     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059250     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747645
          Cr     8  24   2  p  3/2     -40.114039     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497400     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466732
          Cr     8  24   3  p  3/2      -2.389975     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39464530      -345273.100    -0.997
   1   1s1/2  1/2  -1   2    -109.39461283       345273.165     0.997
                                                      0.065    -0.000

   1   2s1/2 -1/2  -1  12      -6.75610006       -23341.771    -1.000
   1   2s1/2  1/2  -1   3      -6.75606096        23341.774     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96689707        -3545.000    -1.000
   1   2p3/2 -1/2  -2   4      -3.96688100        -1183.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99919834        -6005.606     0.332
   1   2p3/2  1/2  -2   3      -3.96686494         1180.199     0.335
   1   2p1/2  1/2   1   3      -3.99921439         6008.543    -0.334
   1   2p3/2  3/2  -2   3      -3.96684890         3545.008     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63347432     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.63346683      1761355.565     0.992
                                                      0.032    -0.000

   2   2s1/2 -1/2  -1   8     -38.14453594      -154129.287    -0.999
   2   2s1/2  1/2  -1   3     -38.14423253       154130.918     0.999
                                                      1.630    -0.000

   2   2p3/2 -3/2  -2  10     -31.27731940       -25846.274    -0.998
   2   2p3/2 -1/2  -2   3     -31.27723865        -8619.605    -0.332
   2   2p1/2 -1/2   1   5     -31.70015825       -45064.002     0.331
   2   2p3/2  1/2  -2   3     -31.27715793         8611.343     0.333
   2   2p1/2  1/2   1   3     -31.70023743        45071.984    -0.332
   2   2p3/2  3/2  -2   3     -31.27707724        25846.550     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38003609       -21233.879    -1.000
   2   3s1/2  1/2  -1   3      -3.37913552        21233.720     1.000
                                                     -0.158     0.000

   2   3p3/2 -3/2  -2  14      -1.64740512        -2969.317    -1.000
   2   3p3/2 -1/2  -2   4      -1.64710288        -1005.688    -0.317
   2   3p1/2 -1/2   1   5      -1.69496891        -5176.175     0.316
   2   3p3/2  1/2  -2   3      -1.64680441          974.682     0.350
   2   3p1/2  1/2   1   3      -1.69526767         5207.210    -0.349
   2   3p3/2  3/2  -2   3      -1.64650957         2969.279     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.493
                                      (S)             1.504
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000741

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04135968     -2023734.194    -0.991
   3   1s1/2  1/2  -1   2    -392.04134814      2023734.358     0.991
                                                      0.163    -0.000

   3   2s1/2 -1/2  -1   7     -42.99694695      -180155.889    -0.998
   3   2s1/2  1/2  -1   3     -42.99581053       180162.125     0.998
                                                      6.235    -0.000

   3   2p3/2 -3/2  -2   9     -35.60092191       -30275.763    -0.998
   3   2p3/2 -1/2  -2   3     -35.60062272       -10106.707    -0.331
   3   2p1/2 -1/2   1   5     -36.12062344       -52999.732     0.330
   3   2p3/2  1/2  -2   3     -35.60032387        10077.560     0.334
   3   2p1/2  1/2   1   3     -36.12091611        53027.810    -0.333
   3   2p3/2  3/2  -2   3     -35.60002534        30276.817     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94308821       -25398.085    -1.000
   3   3s1/2  1/2  -1   3      -3.94012914        25396.164     1.000
                                                     -1.921     0.000

   3   3p3/2 -3/2  -2  14      -2.02502656        -3601.679    -1.000
   3   3p3/2 -1/2  -2   4      -2.02402917        -1251.543    -0.290
   3   3p1/2 -1/2   1   5      -2.08459914        -6274.638     0.290
   3   3p3/2  1/2  -2   4      -2.02306367         1155.988     0.374
   3   3p1/2  1/2   1   4      -2.08556744         6370.625    -0.374
   3   3p3/2  3/2  -2   3      -2.02212718         3601.237     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.454
                                      (S)             4.478
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000860

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21143744     -2312162.244    -0.990
   4   1s1/2  1/2  -1   2    -430.21143523      2312161.789     0.990
                                                     -0.455     0.000

   4   2s1/2 -1/2  -1   7     -48.05390210      -209120.107    -0.998
   4   2s1/2  1/2  -1   3     -48.05686412       209103.453     0.998
                                                    -16.654     0.000

   4   2p3/2 -3/2  -2   9     -40.10900269       -35188.548    -0.998
   4   2p3/2 -1/2  -2   4     -40.10977206       -11693.336    -0.336
   4   2p1/2 -1/2   1   5     -40.74414341       -61918.451     0.335
   4   2p3/2  1/2  -2   3     -40.11054325        11765.145     0.329
   4   2p1/2  1/2   1   3     -40.74338951        61849.495    -0.328
   4   2p3/2  3/2  -2   3     -40.11131629        35185.738     0.998
                                                      0.042     0.000

   4   3s1/2 -1/2  -1  11      -4.49048289       -29940.356    -1.000
   4   3s1/2  1/2  -1   3      -4.49739081        29948.131     1.000
                                                      7.775    -0.000

   4   3p3/2 -3/2  -2  14      -2.38335931        -4284.721    -1.000
   4   3p3/2 -1/2  -2   4      -2.38546394        -1336.384    -0.407
   4   3p1/2 -1/2   1   5      -2.46468815        -7657.367     0.407
   4   3p3/2  1/2  -2   4      -2.38768743         1547.421     0.252
   4   3p1/2  1/2   1   4      -2.46245349         7444.570    -0.252
   4   3p3/2  3/2  -2   3      -2.39005248         4286.481     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -9.292
                                      (S)            -9.334
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000683

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40122134      -345274.094    -0.997
   5   1s1/2  1/2  -1   2    -109.40119268       345274.154     0.997
                                                      0.060    -0.000

   5   2s1/2 -1/2  -1  12      -6.76099072       -23345.336    -1.000
   5   2s1/2  1/2  -1   3      -6.76095581        23345.342     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97183483        -3545.854    -1.000
   5   2p3/2 -1/2  -2   4      -3.97182043        -1183.275    -0.332
   5   2p1/2 -1/2   1   5      -4.00414781        -6007.191     0.332
   5   2p3/2  1/2  -2   3      -3.97180604         1180.636     0.334
   5   2p1/2  1/2   1   3      -4.00416218         6009.822    -0.334
   5   2p3/2  3/2  -2   3      -3.97179166         3545.862     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.065
  *********************************************************


          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    -355.63997365     -1761355.021    -0.992
   6   1s1/2  1/2  -1   2    -355.63996635      1761355.058     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15165520      -154128.930    -0.999
   6   2s1/2  1/2  -1   3     -38.15135199       154130.561     0.999
                                                      1.632    -0.000

   6   2p3/2 -3/2  -2  10     -31.28437343       -25846.105    -0.998
   6   2p3/2 -1/2  -2   3     -31.28429271        -8619.548    -0.332
   6   2p1/2 -1/2   1   5     -31.70720899       -45063.702     0.331
   6   2p3/2  1/2  -2   3     -31.28421202         8611.288     0.333
   6   2p1/2  1/2   1   3     -31.70728814        45071.682    -0.332
   6   2p3/2  3/2  -2   3     -31.28413136        25846.382     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38541155       -21243.583    -1.000
   6   3s1/2  1/2  -1   3      -3.38450987        21243.432     1.000
                                                     -0.151     0.000

   6   3p3/2 -3/2  -2  15      -1.65227873        -2971.548    -1.000
   6   3p3/2 -1/2  -2   4      -1.65197585        -1006.462    -0.317
   6   3p1/2 -1/2   1   5      -1.69988673        -5179.951     0.316
   6   3p3/2  1/2  -2   3      -1.65167675          975.398     0.350
   6   3p1/2  1/2   1   3      -1.70018610         5211.042    -0.349
   6   3p3/2  3/2  -2   3      -1.65138129         2971.512     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.507
                                      (S)             1.518
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000728

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04764100     -2023734.209    -0.991
   7   1s1/2  1/2  -1   2    -392.04763074      2023734.373     0.991
                                                      0.165    -0.000

   7   2s1/2 -1/2  -1   7     -43.00345164      -180155.819    -0.998
   7   2s1/2  1/2  -1   3     -43.00231378       180162.072     0.998
                                                      6.253    -0.000

   7   2p3/2 -3/2  -2   9     -35.60739879       -30275.702    -0.998
   7   2p3/2 -1/2  -2   3     -35.60709935       -10106.699    -0.331
   7   2p1/2 -1/2   1   5     -36.12709856       -52999.613     0.330
   7   2p3/2  1/2  -2   3     -35.60680025        10077.529     0.334
   7   2p1/2  1/2   1   3     -36.12739146        53027.713    -0.333
   7   2p3/2  3/2  -2   3     -35.60650148        30276.759     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94845442       -25405.464    -1.000
   7   3s1/2  1/2  -1   3      -3.94549432        25403.514     1.000
                                                     -1.950     0.000

   7   3p3/2 -3/2  -2  14      -2.03004116        -3603.473    -1.000
   7   3p3/2 -1/2  -2   4      -2.02904362        -1252.141    -0.290
   7   3p1/2 -1/2   1   5      -2.08965011        -6277.680     0.290
   7   3p3/2  1/2  -2   4      -2.02807796         1156.581     0.374
   7   3p1/2  1/2   1   4      -2.09061859         6373.677    -0.374
   7   3p3/2  3/2  -2   3      -2.02714132         3603.026     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.444
                                      (S)             4.467
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000820

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21550811     -2312163.097    -0.990
   8   1s1/2  1/2  -1   2    -430.21551713      2312162.358     0.990
                                                     -0.739     0.000

   8   2s1/2 -1/2  -1   7     -48.05692206      -209125.065    -0.998
   8   2s1/2  1/2  -1   3     -48.06157892       209098.995     0.998
                                                    -26.070     0.000

   8   2p3/2 -3/2  -2   9     -40.11221782       -35189.409    -0.998
   8   2p3/2 -1/2  -2   4     -40.11342741       -11673.019    -0.338
   8   2p1/2 -1/2   1   5     -40.74824359       -61938.097     0.337
   8   2p3/2  1/2  -2   3     -40.11464151        11786.075     0.328
   8   2p1/2  1/2   1   3     -40.74705655        61829.509    -0.327
   8   2p3/2  3/2  -2   3     -40.11586018        35185.008     0.998
                                                      0.066     0.000

   8   3s1/2 -1/2  -1  11      -4.49195550       -29942.058    -1.000
   8   3s1/2  1/2  -1   3      -4.50284411        29953.870     1.000
                                                     11.812    -0.000

   8   3p3/2 -3/2  -2  14      -2.38469308        -4285.266    -1.000
   8   3p3/2 -1/2  -2   4      -2.38790548        -1294.676    -0.447
   8   3p1/2 -1/2   1   5      -2.46881016        -7701.553     0.447
   8   3p3/2  1/2  -2   4      -2.39139741         1629.240     0.203
   8   3p1/2  1/2   1   4      -2.46530126         7364.318    -0.203
   8   3p3/2  3/2  -2   3      -2.39525745         4287.936     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -14.931
                                      (S)           -14.997
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001053


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317926121
                  INT       -0.0317926121     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001102347
                  INT       -0.0001102347     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000002672
                  INT       -0.0000002672     RAT   0.9999999999
 IT   2  charge   DNS       -0.0377077335
                  INT       -0.0377077335     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005730617
                  INT       -0.0005730617     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000522065
                  INT       -0.0000522065     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169647600
                  INT       -0.0169647600     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016873401
                  INT       -0.0016873401     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000111211
                  INT        0.0000111211     RAT   1.0000000000
 IT   4  charge   DNS        0.0038841477
                  INT        0.0038841477     RAT   1.0000000000
 IT   4  spin     DNS        0.0000973969
                  INT        0.0000973969     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000047867
                  INT        0.0000047867     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321161027
                  INT       -0.0321161027     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000965400
                  INT       -0.0000965400     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000024825
                  INT       -0.0000024825     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432100094
                  INT       -0.0432100094     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006757834
                  INT       -0.0006757834     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000299677
                  INT       -0.0000299677     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277922755
                  INT       -0.0277922755     RAT   1.0000000000
 IT   7  spin     DNS       -0.0014321588
                  INT       -0.0014321588     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000065513
                  INT        0.0000065513     RAT   1.0000000000
 IT   8  charge   DNS       -0.0069185166
                  INT       -0.0069185166     RAT   1.0000000000
 IT   8  spin     DNS        0.0021145090
                  INT        0.0021145090     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000683489
                  INT       -0.0000683489     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0011242687
 <SCF>:     TOTDOSEF    33.5381636465  TOTDOSEFX   33.5381636465

 <CHRDNS>:  TOTNOS       9.0011242687  DQ           0.0011242687
 <CHRDNS>:  TOTDOS      33.5381636465  TOTDOSX     33.5381636465


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00112427 els.
 E_F CORRECTION     -0.00003352
 NEW FERMI ENERGY    0.69792689


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   1.0492    0.0010  -0.0004  -0.00000  0.00000    -1.05 s      0.07
  p    1.7447   1.5386   -0.0025  -0.0020   0.00042  0.00000     0.01 ns     0.00
  d    1.7654   0.3372   -0.0039   0.0002  -0.00182 -0.00004    -0.00 cor    0.07
  f    0.3857   0.0603   -0.0020   0.0001  -0.00046  0.00000   -0.00
 sum   4.0814   2.9852   -0.0075  -0.0020  -0.00186 -0.00003    -1.05 v+c   -0.98
 E_band         1.28333717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610    0.0001  -0.0006  -0.00000  0.00000    -3.00 s      1.50
  p    2.7659   0.6823   -0.0325  -0.0009   0.00062 -0.00001    -0.01 ns    -0.01
  d   15.5578   2.5978   -0.1426  -0.0118   0.01080 -0.00018    -0.00 cor    1.49
  f    0.4106   0.0670   -0.0021   0.0001  -0.00046  0.00000   -0.00
 sum  18.9560   3.9081   -0.1772  -0.0132   0.01097 -0.00019    -3.01 v+c   -1.52
 E_band         2.19483941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0004  -0.0009  -0.00000  0.00000    -4.89 s      4.48
  p    2.6195   0.7461   -0.0272  -0.0017   0.00062 -0.00001     0.01 ns    -0.02
  d   18.6771   3.5885   -0.0443  -0.0384   0.00689  0.00045     0.25 cor    4.45
  f    0.3944   0.0638   -0.0021   0.0001  -0.00045  0.00000   -0.00
 sum  21.9087   5.0014   -0.0733  -0.0410   0.00707  0.00044    -4.63 v+c   -0.18
 E_band         2.84364219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2190   0.6343    0.0000   0.0005  -0.00000 -0.00000     3.40 s     -9.33
  p    2.5784   0.7836   -0.0300   0.0005   0.00071 -0.00002    -0.03 ns     0.04
  d   19.6103   4.6029   -0.2649   0.0691   0.04417 -0.00081    -0.59 cor   -9.29
  f    0.3792   0.0609   -0.0017   0.0002  -0.00042  0.00000   -0.00
 sum  22.7869   6.0818   -0.2966   0.0702   0.04445 -0.00083     2.77 v+c   -6.52
 E_band         3.48721124 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2183   1.0460    0.0015  -0.0003  -0.00000  0.00000    -0.70 s      0.07
  p    1.7193   1.5402   -0.0018  -0.0018   0.00029  0.00001     0.01 ns     0.00
  d    1.9118   0.3504   -0.0111  -0.0000  -0.00156 -0.00004    -0.00 cor    0.07
  f    0.3812   0.0612   -0.0033   0.0000  -0.00039 -0.00000   -0.00
 sum   4.2306   2.9978   -0.0146  -0.0021  -0.00165 -0.00003    -0.69 v+c   -0.63
 E_band         1.27717118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2366   0.5574    0.0007  -0.0006  -0.00000  0.00000    -2.69 s      1.52
  p    2.5820   0.7006   -0.0253  -0.0011   0.00047 -0.00000     0.00 ns    -0.01
  d   14.1344   2.5945   -0.0475  -0.0113   0.00558 -0.00008     0.01 cor    1.51
  f    0.4123   0.0676   -0.0034  -0.0000  -0.00040 -0.00000   -0.00
 sum  17.3653   3.9201   -0.0756  -0.0129   0.00565 -0.00009    -2.67 v+c   -1.16
 E_band         2.18012037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0009  -0.0009  -0.00000  0.00000    -4.50 s      4.47
  p    2.4572   0.7623   -0.0210  -0.0018   0.00045  0.00000     0.02 ns    -0.02
  d   18.2685   3.5870    0.0216  -0.0360   0.00225  0.00043     0.24 cor    4.44
  f    0.3957   0.0645   -0.0034  -0.0000  -0.00039 -0.00000   -0.00
 sum  21.3563   5.0126   -0.0020  -0.0387   0.00231  0.00043    -4.24 v+c    0.20
 E_band         2.82663493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6290    0.0005   0.0011  -0.00000 -0.00000     7.05 s    -15.00
  p    2.4297   0.7971   -0.0252   0.0013   0.00055 -0.00002    -0.04 ns     0.07
  d   20.7789   4.6055   -0.1822   0.1277   0.06457 -0.00157    -1.13 cor  -14.93
  f    0.3800   0.0616   -0.0029   0.0001  -0.00036 -0.00000   -0.00
 sum  23.8270   6.0932   -0.2098   0.1302   0.06476 -0.00159     5.89 v+c   -9.04
 E_band         3.47421802 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5382   9.0000             0.0224           -0.00047
 E_band         4.89133259 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985223514708899     
 <SCF>:   QEL    21.908070663618599     
 <SCF>:   QEL    23.001438554755939     
 <SCF>:   QEL    24.081776548290797     
 <SCF>:   QEL    12.997796453095800     
 <SCF>:   QEL    21.920071803980417     
 <SCF>:   QEL    23.012569912797925     
 <SCF>:   QEL    24.093191440354211     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98522  -0.01478   0.00000    1  -0.00209   0.00146
       2   721  22  21.90807  -0.09193  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00144   0.00144   0.00000    1  -0.00209   0.00146
       4   721  24  24.08178   0.08178  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99780  -0.00220  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09319   0.09319  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29841268

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.6744D-03     B =  4.8134D-04
     rms-error for type  2:  V =  1.5922D-03     B =  1.1797D-03
     rms-error for type  3:  V =  9.3099D-04     B =  1.7308D-03
     rms-error for type  4:  V =  5.3398D-04     B =  3.1280D-03
     rms-error for type  5:  V =  1.4446D-03     B =  3.9810D-04
     rms-error for type  6:  V =  6.8882D-04     B =  1.2740D-03
     rms-error for type  7:  V =  3.8198D-04     B =  2.1258D-03
     rms-error for type  8:  V =  3.3907D-04     B =  2.8767D-03
     iter.  27     average:  V =  1.6744D-03     B =  3.1280D-03

     execution time for last iteration        11.202 sec


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


 *******************************************************************************
  27 ERR 0.167E-02 0.313E-02 EF  0.69793 -0.00003 D  33.538 M   0.0224  -0.0005
     ETOT      -3090.29841268    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394741     2     2    core     -
          Al     1  13   2  s  1/2      -6.755921     2     4    core     -
          Al     1  13   2  p  1/2      -3.999066
          Al     1  13   2  p  3/2      -3.966732     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634242     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144753     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700617
          Ti     2  22   2  p  3/2     -31.277614     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379612     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695136
          Ti     2  22   3  p  3/2      -1.646977     6    18    core     -

          V      3  23   1  s  1/2    -392.042243     2     2    core     -
          V      3  23   2  s  1/2     -42.996850     2     4    core     -
          V      3  23   2  p  1/2     -36.121296
          V      3  23   2  p  3/2     -35.600996     6    10    core     -
          V      3  23   3  s  1/2      -3.941649     2    12    core     -
          V      3  23   3  p  1/2      -2.085086
          V      3  23   3  p  3/2      -2.023607     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212823     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056122     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744592
          Cr     4  24   2  p  3/2     -40.110980     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493970     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463468
          Cr     4  24   3  p  3/2      -2.386729     6    18    core     -

          Al     5  13   1  s  1/2    -109.401322     2     2    core     -
          Al     5  13   2  s  1/2      -6.760831     2     4    core     -
          Al     5  13   2  p  1/2      -4.004032
          Al     5  13   2  p  3/2      -3.971690     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151839     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707631
          Ti     6  22   2  p  3/2     -31.284632     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384989     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700057
          Ti     6  22   3  p  3/2      -1.651853     6    18    core     -

          V      7  23   1  s  1/2    -392.048454     2     2    core     -
          V      7  23   2  s  1/2     -43.003307     2     4    core     -
          V      7  23   2  p  1/2     -36.127720
          V      7  23   2  p  3/2     -35.607422     6    10    core     -
          V      7  23   3  s  1/2      -3.947012     2    12    core     -
          V      7  23   3  p  1/2      -2.090136
          V      7  23   3  p  3/2      -2.028621     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216857     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059962     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748444
          Cr     8  24   2  p  3/2     -40.114830     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497435     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466763
          Cr     8  24   3  p  3/2      -2.390003     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39475043      -345273.305    -0.997
   1   1s1/2  1/2  -1   2    -109.39473069       345273.350     0.997
                                                      0.045    -0.000

   1   2s1/2 -1/2  -1  12      -6.75593289       -23341.888    -1.000
   1   2s1/2  1/2  -1   3      -6.75590874        23341.893     1.000
                                                      0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96674754        -3545.038    -1.000
   1   2p3/2 -1/2  -2   4      -3.96673749        -1182.603    -0.332
   1   2p1/2 -1/2   1   5      -3.99906123        -6006.221     0.332
   1   2p3/2  1/2  -2   3      -3.96672745         1180.760     0.334
   1   2p1/2  1/2   1   3      -3.99907126         6008.057    -0.334
   1   2p3/2  3/2  -2   3      -3.96671741         3545.044     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.051
  *********************************************************


          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    -355.63424561     -1761356.014    -0.992
   2   1s1/2  1/2  -1   2    -355.63423877      1761356.057     0.992
                                                      0.043    -0.000

   2   2s1/2 -1/2  -1   8     -38.14488662      -154130.210    -0.999
   2   2s1/2  1/2  -1   3     -38.14461878       154131.652     0.999
                                                      1.441    -0.000

   2   2p3/2 -3/2  -2  10     -31.27772078       -25846.476    -0.998
   2   2p3/2 -1/2  -2   3     -31.27764935        -8619.190    -0.332
   2   2p1/2 -1/2   1   5     -31.70058155       -45064.784     0.331
   2   2p3/2  1/2  -2   3     -31.27757794         8611.880     0.333
   2   2p1/2  1/2   1   3     -31.70065160        45071.848    -0.332
   2   2p3/2  3/2  -2   3     -31.27750655        25846.720     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38001080       -21234.264    -1.000
   2   3s1/2  1/2  -1   3      -3.37921267        21234.126     1.000
                                                     -0.138     0.000

   2   3p3/2 -3/2  -2  14      -1.64737433        -2969.389    -1.000
   2   3p3/2 -1/2  -2   4      -1.64710662        -1003.871    -0.318
   2   3p1/2 -1/2   1   5      -1.69500609        -5178.151     0.318
   2   3p3/2  1/2  -2   3      -1.64684187          976.370     0.348
   2   3p1/2  1/2   1   3      -1.69527108         5205.675    -0.348
   2   3p3/2  3/2  -2   3      -1.64657998         2969.357     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.336
                                      (S)             1.346
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000677

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04224774     -2023734.708    -0.991
   3   1s1/2  1/2  -1   2    -392.04223919      2023734.872     0.991
                                                      0.164    -0.000

   3   2s1/2 -1/2  -1   7     -42.99739981      -180156.936    -0.998
   3   2s1/2  1/2  -1   3     -42.99630005       180162.991     0.998
                                                      6.054    -0.000

   3   2p3/2 -3/2  -2   9     -35.60142938       -30275.988    -0.998
   3   2p3/2 -1/2  -2   3     -35.60114008       -10106.292    -0.331
   3   2p1/2 -1/2   1   5     -36.12115453       -53000.564     0.330
   3   2p3/2  1/2  -2   3     -35.60085110        10078.110     0.334
   3   2p1/2  1/2   1   3     -36.12143751        53027.710    -0.333
   3   2p3/2  3/2  -2   3     -35.60056244        30277.011     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94308147       -25398.708    -1.000
   3   3s1/2  1/2  -1   3      -3.94021703        25396.817     1.000
                                                     -1.891     0.000

   3   3p3/2 -3/2  -2  14      -2.02501034        -3601.799    -1.000
   3   3p3/2 -1/2  -2   4      -2.02404616        -1249.829    -0.292
   3   3p1/2 -1/2   1   5      -2.08464563        -6276.614     0.292
   3   3p3/2  1/2  -2   4      -2.02311181         1157.367     0.373
   3   3p1/2  1/2   1   4      -2.08558273         6369.500    -0.373
   3   3p3/2  3/2  -2   3      -2.02220467         3601.365     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.304
                                      (S)             4.327
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000831

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21282456     -2312162.983    -0.990
   4   1s1/2  1/2  -1   2    -430.21282091      2312162.738     0.990
                                                     -0.245     0.000

   4   2s1/2 -1/2  -1   7     -48.05529128      -209118.074    -0.998
   4   2s1/2  1/2  -1   3     -48.05695175       209108.712     0.998
                                                     -9.362     0.000

   4   2p3/2 -3/2  -2   9     -40.11033177       -35188.278    -0.998
   4   2p3/2 -1/2  -2   3     -40.11076313       -11709.114    -0.334
   4   2p1/2 -1/2   1   5     -40.74480338       -61904.014     0.333
   4   2p3/2  1/2  -2   3     -40.11119507        11749.333     0.331
   4   2p1/2  1/2   1   3     -40.74438117        61865.399    -0.330
   4   2p3/2  3/2  -2   3     -40.11162758        35186.699     0.998
                                                      0.024     0.000

   4   3s1/2 -1/2  -1  11      -4.49204122       -29942.953    -1.000
   4   3s1/2  1/2  -1   3      -4.49589786        29947.493     1.000
                                                      4.540    -0.000

   4   3p3/2 -3/2  -2  14      -2.38486449        -4285.269    -1.000
   4   3p3/2 -1/2  -2   4      -2.38606801        -1374.078    -0.375
   4   3p1/2 -1/2   1   5      -2.46413238        -7619.694     0.375
   4   3p3/2  1/2  -2   4      -2.38731004         1491.438     0.289
   4   3p1/2  1/2   1   4      -2.46288383         7501.302    -0.289
   4   3p3/2  3/2  -2   3      -2.38859451         4286.299     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -5.044
                                      (S)            -5.067
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000360

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40133016      -345274.289    -0.997
   5   1s1/2  1/2  -1   2    -109.40131484       345274.331     0.997
                                                      0.041    -0.000

   5   2s1/2 -1/2  -1  12      -6.76084107       -23345.439    -1.000
   5   2s1/2  1/2  -1   3      -6.76082158        23345.448     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97170183        -3545.889    -1.000
   5   2p3/2 -1/2  -2   3      -3.97169362        -1182.717    -0.333
   5   2p1/2 -1/2   1   5      -4.00402754        -6007.816     0.332
   5   2p3/2  1/2  -2   3      -3.97168542         1181.212     0.334
   5   2p1/2  1/2   1   3      -4.00403573         6009.315    -0.334
   5   2p3/2  3/2  -2   3      -3.97167722         3545.894     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.050
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64068845     -1761355.478    -0.992
   6   1s1/2  1/2  -1   2    -355.64068195      1761355.523     0.992
                                                      0.045    -0.000

   6   2s1/2 -1/2  -1   8     -38.15196547      -154129.833    -0.999
   6   2s1/2  1/2  -1   3     -38.15171201       154131.200     0.999
                                                      1.366    -0.000

   6   2p3/2 -3/2  -2  10     -31.28473296       -25846.302    -0.998
   6   2p3/2 -1/2  -2   3     -31.28466532        -8618.936    -0.332
   6   2p1/2 -1/2   1   5     -31.70759771       -45064.651     0.332
   6   2p3/2  1/2  -2   3     -31.28459771         8612.014     0.333
   6   2p1/2  1/2   1   3     -31.70766404        45071.339    -0.332
   6   2p3/2  3/2  -2   3     -31.28453012        25846.533     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38536747       -21243.897    -1.000
   6   3s1/2  1/2  -1   3      -3.38460964        21243.778     1.000
                                                     -0.119     0.000

   6   3p3/2 -3/2  -2  15      -1.65223097        -2971.604    -1.000
   6   3p3/2 -1/2  -2   4      -1.65197651        -1003.902    -0.319
   6   3p1/2 -1/2   1   5      -1.69993365        -5182.646     0.319
   6   3p3/2  1/2  -2   3      -1.65172473          977.755     0.347
   6   3p1/2  1/2   1   3      -1.70018563         5208.811    -0.347
   6   3p3/2  3/2  -2   3      -1.65147554         2971.580     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.283
                                      (S)             1.293
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000640

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04845736     -2023734.698    -0.991
   7   1s1/2  1/2  -1   2    -392.04845043      2023734.857     0.991
                                                      0.159    -0.000

   7   2s1/2 -1/2  -1   7     -43.00384038      -180156.891    -0.998
   7   2s1/2  1/2  -1   3     -43.00277360       180162.775     0.998
                                                      5.884    -0.000

   7   2p3/2 -3/2  -2   9     -35.60784247       -30275.929    -0.998
   7   2p3/2 -1/2  -2   3     -35.60756201       -10105.836    -0.331
   7   2p1/2 -1/2   1   5     -36.12758362       -53000.849     0.330
   7   2p3/2  1/2  -2   3     -35.60728185        10078.513     0.334
   7   2p1/2  1/2   1   3     -36.12785795        53027.164    -0.333
   7   2p3/2  3/2  -2   3     -35.60700198        30276.923     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.94840056       -25405.962    -1.000
   7   3s1/2  1/2  -1   3      -3.94562420        25404.099     1.000
                                                     -1.863     0.000

   7   3p3/2 -3/2  -2  14      -2.02998086        -3603.567    -1.000
   7   3p3/2 -1/2  -2   4      -2.02904738        -1248.795    -0.293
   7   3p1/2 -1/2   1   5      -2.08970857        -6281.255     0.293
   7   3p3/2  1/2  -2   4      -2.02814185         1159.205     0.372
   7   3p1/2  1/2   1   4      -2.09061678         6371.262    -0.371
   7   3p3/2  3/2  -2   3      -2.02726190         3603.141     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.159
                                      (S)             4.181
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000771

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21685267     -2312163.831    -0.990
   8   1s1/2  1/2  -1   2    -430.21686081      2312163.277     0.990
                                                     -0.554     0.000

   8   2s1/2 -1/2  -1   7     -48.05820478      -209123.431    -0.998
   8   2s1/2  1/2  -1   3     -48.06172002       209103.758     0.998
                                                    -19.674     0.000

   8   2p3/2 -3/2  -2   9     -40.11345564       -35189.205    -0.998
   8   2p3/2 -1/2  -2   4     -40.11436963       -11686.780    -0.336
   8   2p1/2 -1/2   1   5     -40.74889438       -61925.581     0.335
   8   2p3/2  1/2  -2   3     -40.11528619        11772.128     0.329
   8   2p1/2  1/2   1   3     -40.74799824        61843.605    -0.328
   8   2p3/2  3/2  -2   3     -40.11620536        35185.884     0.998
                                                      0.050     0.000

   8   3s1/2 -1/2  -1  11      -4.49332892       -29944.390    -1.000
   8   3s1/2  1/2  -1   3      -4.50154211        29953.371     1.000
                                                      8.980    -0.000

   8   3p3/2 -3/2  -2  14      -2.38602001        -4285.756    -1.000
   8   3p3/2 -1/2  -2   4      -2.38849740        -1322.088    -0.421
   8   3p1/2 -1/2   1   5      -2.46827484        -7674.181     0.420
   8   3p3/2  1/2  -2   4      -2.39113999         1573.553     0.236
   8   3p1/2  1/2   1   4      -2.46561933         7420.683    -0.236
   8   3p3/2  3/2  -2   3      -2.39398595         4287.788     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -11.198
                                      (S)           -11.247
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000787


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317879952
                  INT       -0.0317879952     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000720052
                  INT       -0.0000720052     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000008034
                  INT       -0.0000008034     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377157916
                  INT       -0.0377157916     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004652068
                  INT       -0.0004652068     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000317953
                  INT       -0.0000317953     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169647665
                  INT       -0.0169647665     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014306029
                  INT       -0.0014306029     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000242380
                  INT        0.0000242380     RAT   1.0000000000
 IT   4  charge   DNS        0.0039263567
                  INT        0.0039263567     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001725366
                  INT       -0.0001725366     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000090361
                  INT        0.0000090361     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321116541
                  INT       -0.0321116541     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000656958
                  INT       -0.0000656958     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000023690
                  INT       -0.0000023690     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432151068
                  INT       -0.0432151068     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005185577
                  INT       -0.0005185577     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000130510
                  INT       -0.0000130510     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277952137
                  INT       -0.0277952137     RAT   1.0000000000
 IT   7  spin     DNS       -0.0010507679
                  INT       -0.0010507679     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000148492
                  INT        0.0000148492     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068824595
                  INT       -0.0068824595     RAT   1.0000000000
 IT   8  spin     DNS        0.0018864635
                  INT        0.0018864635     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000508484
                  INT       -0.0000508484     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000270175
 <SCF>:     TOTDOSEF    33.5468068676  TOTDOSEFX   33.5468068676

 <CHRDNS>:  TOTNOS       9.0000270175  DQ           0.0000270175
 <CHRDNS>:  TOTDOS      33.5468068676  TOTDOSX     33.5468068676


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002702 els.
 E_F CORRECTION     -0.00000081
 NEW FERMI ENERGY    0.69792609


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0009  -0.0002  -0.00000  0.00000    -0.56 s      0.05
  p    1.7453   1.5386    0.0021  -0.0013   0.00029  0.00000     0.01 ns     0.00
  d    1.7654   0.3372   -0.0016   0.0001  -0.00124 -0.00003    -0.00 cor    0.05
  f    0.3858   0.0603   -0.0008   0.0001  -0.00033 -0.00000   -0.00
 sum   4.0822   2.9852    0.0005  -0.0014  -0.00128 -0.00003    -0.56 v+c   -0.51
 E_band         1.28334476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610    0.0004  -0.0004  -0.00000  0.00000    -2.15 s      1.35
  p    2.7672   0.6823   -0.0175  -0.0009   0.00044 -0.00001    -0.00 ns    -0.01
  d   15.5613   2.5978   -0.1059  -0.0097   0.00887 -0.00008     0.01 cor    1.34
  f    0.4106   0.0670   -0.0009   0.0001  -0.00033 -0.00000   -0.00
 sum  18.9610   3.9081   -0.1239  -0.0110   0.00898 -0.00009    -2.15 v+c   -0.81
 E_band         2.19487137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0006  -0.0008  -0.00000  0.00000    -4.03 s      4.33
  p    2.6209   0.7461   -0.0131  -0.0016   0.00043 -0.00000     0.01 ns    -0.02
  d   18.6841   3.5885   -0.0185  -0.0350   0.00337  0.00049     0.26 cor    4.30
  f    0.3945   0.0638   -0.0009   0.0001  -0.00032 -0.00000   -0.00
 sum  21.9172   5.0014   -0.0320  -0.0373   0.00348  0.00049    -3.76 v+c    0.55
 E_band         2.84364213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343    0.0003   0.0002  -0.00000 -0.00000     1.68 s     -5.07
  p    2.5796   0.7837   -0.0149  -0.0001   0.00049 -0.00001    -0.02 ns     0.02
  d   19.6115   4.6029   -0.1361   0.0367   0.02629 -0.00043    -0.31 cor   -5.04
  f    0.3792   0.0609   -0.0007   0.0001  -0.00031  0.00000   -0.00
 sum  22.7894   6.0817   -0.1513   0.0369   0.02647 -0.00045     1.35 v+c   -3.70
 E_band         3.48729555 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0013  -0.0001  -0.00000  0.00000    -0.13 s      0.05
  p    1.7199   1.5402    0.0026  -0.0011   0.00016  0.00001     0.01 ns     0.00
  d    1.9120   0.3504   -0.0075  -0.0003  -0.00084 -0.00003     0.00 cor    0.05
  f    0.3813   0.0612   -0.0019  -0.0001  -0.00023 -0.00000    0.00
 sum   4.2315   2.9978   -0.0055  -0.0016  -0.00091 -0.00002    -0.12 v+c   -0.07
 E_band         1.27718910 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2366   0.5574    0.0010  -0.0004  -0.00000  0.00000    -1.83 s      1.29
  p    2.5833   0.7006   -0.0113  -0.0011   0.00030 -0.00000     0.01 ns    -0.01
  d   14.1369   2.5945    0.0012  -0.0086   0.00330  0.00000     0.03 cor    1.28
  f    0.4123   0.0676   -0.0020  -0.0001  -0.00024 -0.00000    0.00
 sum  17.3692   3.9201   -0.0111  -0.0102   0.00335 -0.00000    -1.79 v+c   -0.51
 E_band         2.18016935 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0012  -0.0007  -0.00000  0.00000    -3.56 s      4.18
  p    2.4585   0.7623   -0.0079  -0.0017   0.00027  0.00001     0.02 ns    -0.02
  d   18.2742   3.5870    0.0587  -0.0309  -0.00079  0.00045     0.23 cor    4.16
  f    0.3957   0.0645   -0.0021  -0.0001  -0.00024 -0.00000    0.00
 sum  21.3634   5.0126    0.0499  -0.0334  -0.00076  0.00045    -3.30 v+c    0.86
 E_band         2.82665476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6290    0.0008   0.0009  -0.00000 -0.00000     5.67 s    -11.25
  p    2.4309   0.7972   -0.0114   0.0008   0.00035 -0.00001    -0.03 ns     0.05
  d   20.7839   4.6055   -0.1122   0.0988   0.04870 -0.00118    -0.86 cor  -11.20
  f    0.3801   0.0616   -0.0017  -0.0000  -0.00022 -0.00000    0.00
 sum  23.8333   6.0932   -0.1244   0.1005   0.04883 -0.00119     4.78 v+c   -6.41
 E_band         3.47437068 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5468   9.0000             0.0104           -0.00020
 E_band         4.89142348 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985217630264575     
 <SCF>:   QEL    21.908091747819860     
 <SCF>:   QEL    23.001373537318226     
 <SCF>:   QEL    24.081743641917871     
 <SCF>:   QEL    12.997824769000099     
 <SCF>:   QEL    21.920131986738099     
 <SCF>:   QEL    23.012552149834484     
 <SCF>:   QEL    24.093202199382432     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98522  -0.01478   0.00000    1  -0.00211   0.00148
       2   721  22  21.90809  -0.09191   0.00000    1  -0.00211   0.00148
       3   721  23  23.00137   0.00137   0.00000    1  -0.00211   0.00148
       4   721  24  24.08174   0.08174   0.00000    1  -0.00211   0.00148
       5   721  13  12.99782  -0.00218  -0.00000    2   0.00211  -0.00148
       6   721  22  21.92013  -0.07987  -0.00000    2   0.00211  -0.00148
       7   721  23  23.01255   0.01255   0.00000    2   0.00211  -0.00148
       8   721  24  24.09320   0.09320   0.00000    2   0.00211  -0.00148

     total energy       -3090.29842163

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750652
 *******************************************************************************

     rms-error for type  1:  V =  1.2770D-03     B =  4.9971D-04
     rms-error for type  2:  V =  1.8507D-03     B =  1.4809D-03
     rms-error for type  3:  V =  5.6162D-04     B =  2.2242D-03
     rms-error for type  4:  V =  9.0383D-04     B =  1.6313D-03
     rms-error for type  5:  V =  1.1981D-03     B =  4.2144D-04
     rms-error for type  6:  V =  9.9437D-04     B =  1.5160D-03
     rms-error for type  7:  V =  7.6021D-04     B =  2.6444D-03
     rms-error for type  8:  V =  4.1583D-04     B =  1.6059D-03
     iter.  28     average:  V =  1.8507D-03     B =  2.6444D-03

     execution time for last iteration        11.199 sec


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


 *******************************************************************************
  28 ERR 0.185E-02 0.264E-02 EF  0.69793 -0.00000 D  33.547 M   0.0104  -0.0002
     ETOT      -3090.29842163    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394761     2     2    core     -
          Al     1  13   2  s  1/2      -6.755915     2     4    core     -
          Al     1  13   2  p  1/2      -3.999061
          Al     1  13   2  p  3/2      -3.966727     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634354     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144827     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700696
          Ti     2  22   2  p  3/2     -31.277692     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379627     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695148
          Ti     2  22   3  p  3/2      -1.646989     6    18    core     -

          V      3  23   1  s  1/2    -392.042302     2     2    core     -
          V      3  23   2  s  1/2     -42.996892     2     4    core     -
          V      3  23   2  p  1/2     -36.121340
          V      3  23   2  p  3/2     -35.601040     6    10    core     -
          V      3  23   3  s  1/2      -3.941657     2    12    core     -
          V      3  23   3  p  1/2      -2.085092
          V      3  23   3  p  3/2      -2.023614     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056121     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744590
          Cr     4  24   2  p  3/2     -40.110978     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493968     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463467
          Cr     4  24   3  p  3/2      -2.386729     6    18    core     -

          Al     5  13   1  s  1/2    -109.401343     2     2    core     -
          Al     5  13   2  s  1/2      -6.760828     2     4    core     -
          Al     5  13   2  p  1/2      -4.004029
          Al     5  13   2  p  3/2      -3.971687     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640789     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151906     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707703
          Ti     6  22   2  p  3/2     -31.284703     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385005     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700071
          Ti     6  22   3  p  3/2      -1.651867     6    18    core     -

          V      7  23   1  s  1/2    -392.048509     2     2    core     -
          V      7  23   2  s  1/2     -43.003345     2     4    core     -
          V      7  23   2  p  1/2     -36.127761
          V      7  23   2  p  3/2     -35.607462     6    10    core     -
          V      7  23   3  s  1/2      -3.947020     2    12    core     -
          V      7  23   3  p  1/2      -2.090143
          V      7  23   3  p  3/2      -2.028628     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216866     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059973     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748454
          Cr     8  24   2  p  3/2     -40.114841     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497438     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466766
          Cr     8  24   3  p  3/2      -2.390006     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39476870      -345273.340    -0.997
   1   1s1/2  1/2  -1   2    -109.39475424       345273.377     0.997
                                                      0.037    -0.000

   1   2s1/2 -1/2  -1  12      -6.75592364       -23341.894    -1.000
   1   2s1/2  1/2  -1   3      -6.75590569        23341.900     1.000
                                                      0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96673879        -3545.041    -1.000
   1   2p3/2 -1/2  -2   3      -3.96673125        -1182.373    -0.333
   1   2p1/2 -1/2   1   5      -3.99905752        -6006.456     0.332
   1   2p3/2  1/2  -2   3      -3.96672371         1180.991     0.334
   1   2p1/2  1/2   1   3      -3.99906505         6007.833    -0.334
   1   2p3/2  3/2  -2   3      -3.96671618         3545.046     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    -355.63435742     -1761356.056    -0.992
   2   1s1/2  1/2  -1   2    -355.63435093      1761356.103     0.992
                                                      0.047    -0.000

   2   2s1/2 -1/2  -1   8     -38.14495193      -154130.355    -0.999
   2   2s1/2  1/2  -1   3     -38.14470162       154131.703     0.999
                                                      1.348    -0.000

   2   2p3/2 -3/2  -2  10     -31.27779268       -25846.504    -0.998
   2   2p3/2 -1/2  -2   3     -31.27772586        -8618.961    -0.332
   2   2p1/2 -1/2   1   5     -31.70066298       -45065.047     0.332
   2   2p3/2  1/2  -2   3     -31.27765906         8612.123     0.333
   2   2p1/2  1/2   1   3     -31.70072851        45071.655    -0.332
   2   2p3/2  3/2  -2   3     -31.27759228        25846.732     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.38000024       -21234.371    -1.000
   2   3s1/2  1/2  -1   3      -3.37925308        21234.242     1.000
                                                     -0.128     0.000

   2   3p3/2 -3/2  -2  14      -1.64736096        -2969.410    -1.000
   2   3p3/2 -1/2  -2   4      -1.64711043        -1002.965    -0.319
   2   3p1/2 -1/2   1   5      -1.69502639        -5179.106     0.319
   2   3p3/2  1/2  -2   3      -1.64686248          977.211     0.347
   2   3p1/2  1/2   1   3      -1.69527455         5204.881    -0.347
   2   3p3/2  3/2  -2   3      -1.64661705         2969.382     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.257
                                      (S)             1.266
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000642

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04230540     -2023734.727    -0.991
   3   1s1/2  1/2  -1   2    -392.04229813      2023734.889     0.991
                                                      0.162    -0.000

   3   2s1/2 -1/2  -1   7     -42.99742970      -180157.052    -0.998
   3   2s1/2  1/2  -1   3     -42.99635411       180162.981     0.998
                                                      5.930    -0.000

   3   2p3/2 -3/2  -2   9     -35.60146393       -30276.009    -0.998
   3   2p3/2 -1/2  -2   3     -35.60118110       -10105.979    -0.331
   3   2p1/2 -1/2   1   5     -36.12120210       -53000.887     0.330
   3   2p3/2  1/2  -2   3     -35.60089857        10078.426     0.334
   3   2p1/2  1/2   1   3     -36.12147875        53027.425    -0.333
   3   2p3/2  3/2  -2   3     -35.60061635        30277.011     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94305779       -25398.758    -1.000
   3   3s1/2  1/2  -1   3      -3.94025618        25396.895     1.000
                                                     -1.863     0.000

   3   3p3/2 -3/2  -2  14      -2.02498567        -3601.809    -1.000
   3   3p3/2 -1/2  -2   4      -2.02404342        -1248.676    -0.293
   3   3p1/2 -1/2   1   5      -2.08466126        -6277.797     0.292
   3   3p3/2  1/2  -2   4      -2.02312967         1158.261     0.372
   3   3p1/2  1/2   1   4      -2.08557771         6368.631    -0.372
   3   3p3/2  3/2  -2   3      -2.02224197         3601.381     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.207
                                      (S)             4.229
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000812

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21281882     -2312162.924    -0.990
   4   1s1/2  1/2  -1   2    -430.21281428      2312162.771     0.990
                                                     -0.153     0.000

   4   2s1/2 -1/2  -1   7     -48.05557205      -209116.499    -0.998
   4   2s1/2  1/2  -1   3     -48.05666912       209110.292     0.998
                                                     -6.207     0.000

   4   2p3/2 -3/2  -2   9     -40.11055092       -35188.011    -0.998
   4   2p3/2 -1/2  -2   3     -40.11083572       -11715.919    -0.334
   4   2p1/2 -1/2   1   5     -40.74473004       -61897.478     0.333
   4   2p3/2  1/2  -2   3     -40.11112076        11742.459     0.331
   4   2p1/2  1/2   1   3     -40.74445145        61872.000    -0.330
   4   2p3/2  3/2  -2   3     -40.11140605        35186.964     0.998
                                                      0.016     0.000

   4   3s1/2 -1/2  -1  11      -4.49270079       -29943.619    -1.000
   4   3s1/2  1/2  -1   3      -4.49523599        29946.759     1.000
                                                      3.140    -0.000

   4   3p3/2 -3/2  -2  14      -2.38550607        -4285.419    -1.000
   4   3p3/2 -1/2  -2   4      -2.38630442        -1391.912    -0.361
   4   3p1/2 -1/2   1   5      -2.46389475        -7601.686     0.361
   4   3p3/2  1/2  -2   4      -2.38711964         1468.858     0.304
   4   3p1/2  1/2   1   4      -2.46307501         7524.025    -0.304
   4   3p3/2  3/2  -2   3      -2.38795284         4286.134     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -3.205
                                      (S)            -3.220
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000219

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40134740      -345274.322    -0.997
   5   1s1/2  1/2  -1   2    -109.40133761       345274.355     0.997
                                                      0.034    -0.000

   5   2s1/2 -1/2  -1  12      -6.76083446       -23345.440    -1.000
   5   2s1/2  1/2  -1   3      -6.76082139        23345.450     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97169548        -3545.891    -1.000
   5   2p3/2 -1/2  -2   3      -3.97168985        -1182.480    -0.333
   5   2p1/2 -1/2   1   5      -4.00402636        -6008.056     0.333
   5   2p3/2  1/2  -2   3      -3.97168423         1181.449     0.334
   5   2p1/2  1/2   1   3      -4.00403197         6009.083    -0.333
   5   2p3/2  3/2  -2   3      -3.97167860         3545.896     1.000
                                                      0.000     0.000

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


          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    -355.64079178     -1761355.519    -0.992
   6   1s1/2  1/2  -1   2    -355.64078563      1761355.567     0.992
                                                      0.048    -0.000

   6   2s1/2 -1/2  -1   8     -38.15202115      -154129.987    -0.999
   6   2s1/2  1/2  -1   3     -38.15179133       154131.226     0.999
                                                      1.239    -0.000

   6   2p3/2 -3/2  -2  10     -31.28479555       -25846.332    -0.998
   6   2p3/2 -1/2  -2   3     -31.28473414        -8618.623    -0.332
   6   2p1/2 -1/2   1   5     -31.70767302       -45064.991     0.332
   6   2p3/2  1/2  -2   3     -31.28467275         8612.338     0.333
   6   2p1/2  1/2   1   3     -31.70773325        45071.064    -0.332
   6   2p3/2  3/2  -2   3     -31.28461138        25846.541     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38534907       -21243.981    -1.000
   6   3s1/2  1/2  -1   3      -3.38465997        21243.877     1.000
                                                     -0.104     0.000

   6   3p3/2 -3/2  -2  15      -1.65221046        -2971.621    -1.000
   6   3p3/2 -1/2  -2   4      -1.65197910        -1002.681    -0.320
   6   3p1/2 -1/2   1   5      -1.69995830        -5183.908     0.320
   6   3p3/2  1/2  -2   3      -1.65174995          978.886     0.346
   6   3p1/2  1/2   1   3      -1.70018761         5207.717    -0.346
   6   3p3/2  3/2  -2   3      -1.65152295         2971.601     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.175
                                      (S)             1.184
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000596

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04851162     -2023734.720    -0.991
   7   1s1/2  1/2  -1   2    -392.04850608      2023734.875     0.991
                                                      0.155    -0.000

   7   2s1/2 -1/2  -1   7     -43.00385769      -180157.051    -0.998
   7   2s1/2  1/2  -1   3     -43.00283201       180162.718     0.998
                                                      5.667    -0.000

   7   2p3/2 -3/2  -2   9     -35.60786624       -30275.957    -0.998
   7   2p3/2 -1/2  -2   3     -35.60759671       -10105.305    -0.331
   7   2p1/2 -1/2   1   5     -36.12762926       -53001.382     0.330
   7   2p3/2  1/2  -2   3     -35.60732745        10079.046     0.334
   7   2p1/2  1/2   1   3     -36.12789290        53026.671    -0.333
   7   2p3/2  3/2  -2   3     -35.60705846        30276.915     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94835522       -25405.983    -1.000
   7   3s1/2  1/2  -1   3      -3.94568546        25404.177     1.000
                                                     -1.806     0.000

   7   3p3/2 -3/2  -2  14      -2.02993542        -3603.570    -1.000
   7   3p3/2 -1/2  -2   4      -2.02903892        -1246.852    -0.295
   7   3p1/2 -1/2   1   5      -2.08973112        -6283.225     0.294
   7   3p3/2  1/2  -2   4      -2.02816823         1160.720     0.370
   7   3p1/2  1/2   1   4      -2.09060441         6369.762    -0.370
   7   3p3/2  3/2  -2   3      -2.02732123         3603.158     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.996
                                      (S)             4.016
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000742

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21686244     -2312163.782    -0.990
   8   1s1/2  1/2  -1   2    -430.21686990      2312163.309     0.990
                                                     -0.473     0.000

   8   2s1/2 -1/2  -1   7     -48.05846320      -209122.056    -0.998
   8   2s1/2  1/2  -1   3     -48.06148226       209105.161     0.998
                                                    -16.895     0.000

   8   2p3/2 -3/2  -2   9     -40.11366031       -35188.972    -0.998
   8   2p3/2 -1/2  -2   4     -40.11444562       -11692.732    -0.336
   8   2p1/2 -1/2   1   5     -40.74884113       -61919.871     0.335
   8   2p3/2  1/2  -2   3     -40.11523283        11766.034     0.329
   8   2p1/2  1/2   1   3     -40.74807146        61849.464    -0.328
   8   2p3/2  3/2  -2   3     -40.11602195        35186.120     0.998
                                                      0.043     0.000

   8   3s1/2 -1/2  -1  11      -4.49391343       -29944.991    -1.000
   8   3s1/2  1/2  -1   3      -4.50096304        29952.742     1.000
                                                      7.751    -0.000

   8   3p3/2 -3/2  -2  14      -2.38658845        -4285.891    -1.000
   8   3p3/2 -1/2  -2   4      -2.38873533        -1335.087    -0.409
   8   3p1/2 -1/2   1   5      -2.46804274        -7661.036     0.409
   8   3p3/2  1/2  -2   4      -2.39100590         1550.632     0.251
   8   3p1/2  1/2   1   4      -2.46576103         7443.735    -0.250
   8   3p3/2  3/2  -2   3      -2.39342429         4287.646     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -9.576
                                      (S)            -9.618
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000671


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317879303
                  INT       -0.0317879303     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000555423
                  INT       -0.0000555423     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000010194
                  INT       -0.0000010194     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377102529
                  INT       -0.0377102529     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004156187
                  INT       -0.0004156187     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000230899
                  INT       -0.0000230899     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169594397
                  INT       -0.0169594397     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013137679
                  INT       -0.0013137679     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000295972
                  INT        0.0000295972     RAT   1.0000000000
 IT   4  charge   DNS        0.0039354878
                  INT        0.0039354878     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002916129
                  INT       -0.0002916129     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000108228
                  INT        0.0000108228     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321111264
                  INT       -0.0321111264     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000523291
                  INT       -0.0000523291     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000023032
                  INT       -0.0000023032     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432142034
                  INT       -0.0432142034     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004487576
                  INT       -0.0004487576     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000058305
                  INT       -0.0000058305     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277958773
                  INT       -0.0277958773     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008799892
                  INT       -0.0008799892     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000180555
                  INT        0.0000180555     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068741645
                  INT       -0.0068741645     RAT   1.0000000000
 IT   8  spin     DNS        0.0017829106
                  INT        0.0017829106     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000432457
                  INT       -0.0000432457     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001202364
 <SCF>:     TOTDOSEF    33.5451470232  TOTDOSEFX   33.5451470232

 <CHRDNS>:  TOTNOS       9.0001202364  DQ           0.0001202364
 <CHRDNS>:  TOTDOS      33.5451470232  TOTDOSX     33.5451470232


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00012024 els.
 E_F CORRECTION     -0.00000358
 NEW FERMI ENERGY    0.69792250


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0008  -0.0002  -0.00000  0.00000    -0.36 s      0.04
  p    1.7452   1.5386    0.0040  -0.0010   0.00024  0.00000     0.01 ns     0.00
  d    1.7654   0.3372   -0.0006  -0.0000  -0.00099 -0.00002    -0.00 cor    0.04
  f    0.3858   0.0603   -0.0003   0.0001  -0.00027 -0.00000   -0.00
 sum   4.0820   2.9852    0.0039  -0.0011  -0.00103 -0.00002    -0.35 v+c   -0.31
 E_band         1.28333569 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610    0.0005  -0.0004  -0.00000  0.00000    -1.78 s      1.27
  p    2.7671   0.6823   -0.0112  -0.0009   0.00036 -0.00001    -0.00 ns    -0.01
  d   15.5614   2.5978   -0.0903  -0.0087   0.00802 -0.00004     0.02 cor    1.26
  f    0.4106   0.0670   -0.0003   0.0000  -0.00027 -0.00000   -0.00
 sum  18.9609   3.9081   -0.1013  -0.0099   0.00811 -0.00005    -1.77 v+c   -0.51
 E_band         2.19485742 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0006  -0.0007  -0.00000  0.00000    -3.63 s      4.23
  p    2.6208   0.7461   -0.0072  -0.0015   0.00035 -0.00000     0.01 ns    -0.02
  d   18.6835   3.5885   -0.0083  -0.0332   0.00189  0.00051     0.25 cor    4.21
  f    0.3945   0.0638   -0.0004   0.0000  -0.00027 -0.00000   -0.00
 sum  21.9164   5.0014   -0.0152  -0.0354   0.00197  0.00050    -3.36 v+c    0.84
 E_band         2.84362279 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343    0.0004   0.0001  -0.00000 -0.00000     0.93 s     -3.22
  p    2.5794   0.7837   -0.0085  -0.0003   0.00039 -0.00001    -0.01 ns     0.01
  d   19.6077   4.6029   -0.0807   0.0226   0.01850 -0.00027    -0.19 cor   -3.21
  f    0.3792   0.0609   -0.0002   0.0001  -0.00026 -0.00000   -0.00
 sum  22.7854   6.0818   -0.0890   0.0225   0.01864 -0.00028     0.72 v+c   -2.48
 E_band         3.48731291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0012  -0.0000  -0.00000 -0.00000     0.11 s      0.04
  p    1.7198   1.5402    0.0044  -0.0008   0.00011  0.00001     0.01 ns     0.00
  d    1.9121   0.3504   -0.0059  -0.0004  -0.00053 -0.00002     0.00 cor    0.04
  f    0.3812   0.0612   -0.0014  -0.0001  -0.00017 -0.00000    0.00
 sum   4.2313   2.9978   -0.0017  -0.0013  -0.00059 -0.00002     0.12 v+c    0.17
 E_band         1.27718304 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2366   0.5574    0.0012  -0.0003  -0.00000  0.00000    -1.45 s      1.18
  p    2.5832   0.7006   -0.0053  -0.0010   0.00022  0.00000     0.01 ns    -0.01
  d   14.1367   2.5945    0.0219  -0.0074   0.00230  0.00004     0.03 cor    1.18
  f    0.4123   0.0676   -0.0014  -0.0001  -0.00018 -0.00000    0.00
 sum  17.3688   3.9201    0.0163  -0.0089   0.00235  0.00004    -1.41 v+c   -0.23
 E_band         2.18016124 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0013  -0.0006  -0.00000  0.00000    -3.13 s      4.02
  p    2.4584   0.7623   -0.0024  -0.0016   0.00019  0.00001     0.02 ns    -0.02
  d   18.2741   3.5870    0.0743  -0.0285  -0.00206  0.00045     0.22 cor    4.00
  f    0.3957   0.0645   -0.0015  -0.0001  -0.00017 -0.00000    0.00
 sum  21.3632   5.0125    0.0717  -0.0308  -0.00205  0.00046    -2.88 v+c    1.12
 E_band         2.82663134 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6290    0.0010   0.0008  -0.00000 -0.00000     5.06 s     -9.62
  p    2.4307   0.7972   -0.0055   0.0006   0.00026 -0.00001    -0.02 ns     0.04
  d   20.7834   4.6055   -0.0821   0.0862   0.04175 -0.00101    -0.74 cor   -9.58
  f    0.3801   0.0616   -0.0011  -0.0001  -0.00016 -0.00000    0.00
 sum  23.8325   6.0932   -0.0878   0.0876   0.04185 -0.00102     4.30 v+c   -5.28
 E_band         3.47440855 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5451   9.0000             0.0054           -0.00009
 E_band         4.89141726 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985209505526834     
 <SCF>:   QEL    21.908069563959618     
 <SCF>:   QEL    23.001351400740624     
 <SCF>:   QEL    24.081786994495019     
 <SCF>:   QEL    12.997827304215477     
 <SCF>:   QEL    21.920127724234117     
 <SCF>:   QEL    23.012530383947169     
 <SCF>:   QEL    24.093233443496651     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98521  -0.01479   0.00000    1  -0.00211   0.00148
       2   721  22  21.90807  -0.09193   0.00000    1  -0.00211   0.00148
       3   721  23  23.00135   0.00135   0.00000    1  -0.00211   0.00148
       4   721  24  24.08179   0.08179  -0.00000    1  -0.00211   0.00148
       5   721  13  12.99783  -0.00217   0.00000    2   0.00211  -0.00148
       6   721  22  21.92013  -0.07987   0.00000    2   0.00211  -0.00148
       7   721  23  23.01253   0.01253   0.00000    2   0.00211  -0.00148
       8   721  24  24.09323   0.09323  -0.00000    2   0.00211  -0.00148

     total energy       -3090.29842477

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750652
 *******************************************************************************

     rms-error for type  1:  V =  1.3482D-03     B =  5.0721D-04
     rms-error for type  2:  V =  1.4766D-03     B =  1.5839D-03
     rms-error for type  3:  V =  7.3810D-04     B =  2.4036D-03
     rms-error for type  4:  V =  6.1887D-04     B =  1.1247D-03
     rms-error for type  5:  V =  1.2299D-03     B =  4.3729D-04
     rms-error for type  6:  V =  8.5820D-04     B =  1.5943D-03
     rms-error for type  7:  V =  1.0203D-03     B =  2.8313D-03
     rms-error for type  8:  V =  5.9562D-04     B =  1.1536D-03
     iter.  29     average:  V =  1.4766D-03     B =  2.8313D-03

     execution time for last iteration        11.208 sec


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


 *******************************************************************************
  29 ERR 0.148E-02 0.283E-02 EF  0.69792 -0.00000 D  33.545 M   0.0054  -0.0001
     ETOT      -3090.29842477    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394710     2     2    core     -
          Al     1  13   2  s  1/2      -6.755913     2     4    core     -
          Al     1  13   2  p  1/2      -3.999059
          Al     1  13   2  p  3/2      -3.966725     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634137     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144756     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700608
          Ti     2  22   2  p  3/2     -31.277606     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379628     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695148
          Ti     2  22   3  p  3/2      -1.646989     6    18    core     -

          V      3  23   1  s  1/2    -392.041970     2     2    core     -
          V      3  23   2  s  1/2     -42.996741     2     4    core     -
          V      3  23   2  p  1/2     -36.121167
          V      3  23   2  p  3/2     -35.600868     6    10    core     -
          V      3  23   3  s  1/2      -3.941644     2    12    core     -
          V      3  23   3  p  1/2      -2.085081
          V      3  23   3  p  3/2      -2.023603     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212211     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055837     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744265
          Cr     4  24   2  p  3/2     -40.110656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493947     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463448
          Cr     4  24   3  p  3/2      -2.386711     6    18    core     -

          Al     5  13   1  s  1/2    -109.401269     2     2    core     -
          Al     5  13   2  s  1/2      -6.760804     2     4    core     -
          Al     5  13   2  p  1/2      -4.004005
          Al     5  13   2  p  3/2      -3.971663     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640588     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151842     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707623
          Ti     6  22   2  p  3/2     -31.284624     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385005     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700070
          Ti     6  22   3  p  3/2      -1.651866     6    18    core     -

          V      7  23   1  s  1/2    -392.048207     2     2    core     -
          V      7  23   2  s  1/2     -43.003210     2     4    core     -
          V      7  23   2  p  1/2     -36.127605
          V      7  23   2  p  3/2     -35.607308     6    10    core     -
          V      7  23   3  s  1/2      -3.947009     2    12    core     -
          V      7  23   3  p  1/2      -2.090132
          V      7  23   3  p  3/2      -2.028618     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216291     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059709     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748150
          Cr     8  24   2  p  3/2     -40.114540     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497418     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466747
          Cr     8  24   3  p  3/2      -2.389988     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39471840      -345273.255    -0.997
   1   1s1/2  1/2  -1   2    -109.39470242       345273.293     0.997
                                                      0.039    -0.000

   1   2s1/2 -1/2  -1  12      -6.75592285       -23341.889    -1.000
   1   2s1/2  1/2  -1   3      -6.75590314        23341.894     1.000
                                                      0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96673770        -3545.037    -1.000
   1   2p3/2 -1/2  -2   4      -3.96672947        -1182.435    -0.333
   1   2p1/2 -1/2   1   5      -3.99905499        -6006.385     0.332
   1   2p3/2  1/2  -2   3      -3.96672124         1180.926     0.334
   1   2p1/2  1/2   1   3      -3.99906321         6007.889    -0.334
   1   2p3/2  3/2  -2   3      -3.96671301         3545.042     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63413978     -1761355.850    -0.992
   2   1s1/2  1/2  -1   2    -355.63413330      1761355.894     0.992
                                                      0.044    -0.000

   2   2s1/2 -1/2  -1   8     -38.14487980      -154130.089    -0.999
   2   2s1/2  1/2  -1   3     -38.14463190       154131.423     0.999
                                                      1.334    -0.000

   2   2p3/2 -3/2  -2  10     -31.27770494       -25846.443    -0.998
   2   2p3/2 -1/2  -2   3     -31.27763878        -8618.906    -0.332
   2   2p1/2 -1/2   1   5     -31.70057540       -45064.971     0.332
   2   2p3/2  1/2  -2   3     -31.27757264         8612.136     0.333
   2   2p1/2  1/2   1   3     -31.70064029        45071.513    -0.332
   2   2p3/2  3/2  -2   3     -31.27750652        25846.668     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37999811       -21234.371    -1.000
   2   3s1/2  1/2  -1   3      -3.37925883        21234.243     1.000
                                                     -0.128     0.000

   2   3p3/2 -3/2  -2  14      -1.64735737        -2969.411    -1.000
   2   3p3/2 -1/2  -2   4      -1.64710954        -1002.821    -0.320
   2   3p1/2 -1/2   1   5      -1.69502805        -5179.251     0.319
   2   3p3/2  1/2  -2   3      -1.64686425          977.343     0.347
   2   3p1/2  1/2   1   3      -1.69527356         5204.751    -0.347
   2   3p3/2  3/2  -2   3      -1.64662142         2969.383     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.241
                                      (S)             1.250
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000632

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04197425     -2023734.473    -0.991
   3   1s1/2  1/2  -1   2    -392.04196667      2023734.632     0.991
                                                      0.159    -0.000

   3   2s1/2 -1/2  -1   7     -42.99726944      -180156.718    -0.998
   3   2s1/2  1/2  -1   3     -42.99621206       180162.544     0.998
                                                      5.826    -0.000

   3   2p3/2 -3/2  -2   9     -35.60128494       -30275.932    -0.998
   3   2p3/2 -1/2  -2   3     -35.60100686       -10105.719    -0.331
   3   2p1/2 -1/2   1   5     -36.12103090       -53000.962     0.330
   3   2p3/2  1/2  -2   3     -35.60072908        10078.628     0.334
   3   2p1/2  1/2   1   3     -36.12130291        53027.055    -0.333
   3   2p3/2  3/2  -2   3     -35.60045159        30276.917     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302133       -25398.602    -1.000
   3   3s1/2  1/2  -1   3      -3.94026742        25396.775     1.000
                                                     -1.827     0.000

   3   3p3/2 -3/2  -2  14      -2.02495144        -3601.778    -1.000
   3   3p3/2 -1/2  -2   4      -2.02402566        -1247.800    -0.293
   3   3p1/2 -1/2   1   5      -2.08465668        -6278.620     0.293
   3   3p3/2  1/2  -2   4      -2.02312739         1158.921     0.371
   3   3p1/2  1/2   1   4      -2.08555759         6367.909    -0.371
   3   3p3/2  3/2  -2   3      -2.02225432         3601.358     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.136
                                      (S)             4.158
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000798

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21221255     -2312162.491    -0.990
   4   1s1/2  1/2  -1   2    -430.21220848      2312162.309     0.990
                                                     -0.182     0.000

   4   2s1/2 -1/2  -1   7     -48.05520366      -209116.229    -0.998
   4   2s1/2  1/2  -1   3     -48.05647125       209109.072     0.998
                                                     -7.158     0.000

   4   2p3/2 -3/2  -2   9     -40.11016194       -35187.928    -0.998
   4   2p3/2 -1/2  -2   3     -40.11049114       -11713.801    -0.334
   4   2p1/2 -1/2   1   5     -40.74442637       -61899.174     0.333
   4   2p3/2  1/2  -2   3     -40.11082068        11744.485     0.331
   4   2p1/2  1/2   1   3     -40.74410426        61869.717    -0.330
   4   2p3/2  3/2  -2   3     -40.11115056        35186.721     0.998
                                                      0.018     0.000

   4   3s1/2 -1/2  -1  11      -4.49247865       -29943.131    -1.000
   4   3s1/2  1/2  -1   3      -4.49541593        29946.666     1.000
                                                      3.534    -0.000

   4   3p3/2 -3/2  -2  14      -2.38529216        -4285.317    -1.000
   4   3p3/2 -1/2  -2   4      -2.38621509        -1386.351    -0.366
   4   3p1/2 -1/2   1   5      -2.46394692        -7607.170     0.365
   4   3p3/2  1/2  -2   4      -2.38716059         1475.618     0.300
   4   3p1/2  1/2   1   4      -2.46299634         7517.098    -0.299
   4   3p3/2  3/2  -2   3      -2.38813040         4286.120     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -3.788
                                      (S)            -3.805
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000265

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40127482      -345274.236    -0.997
   5   1s1/2  1/2  -1   2    -109.40126344       345274.272     0.997
                                                      0.035    -0.000

   5   2s1/2 -1/2  -1  12      -6.76081173       -23345.431    -1.000
   5   2s1/2  1/2  -1   3      -6.76079683        23345.441     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97167253        -3545.886    -1.000
   5   2p3/2 -1/2  -2   3      -3.97166619        -1182.545    -0.333
   5   2p1/2 -1/2   1   5      -4.00400193        -6007.981     0.332
   5   2p3/2  1/2  -2   3      -3.97165985         1181.382     0.334
   5   2p1/2  1/2   1   3      -4.00400826         6009.140    -0.334
   5   2p3/2  3/2  -2   3      -3.97165351         3545.891     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    -355.64059090     -1761355.324    -0.992
   6   1s1/2  1/2  -1   2    -355.64058466      1761355.370     0.992
                                                      0.046    -0.000

   6   2s1/2 -1/2  -1   8     -38.15195606      -154129.739    -0.999
   6   2s1/2  1/2  -1   3     -38.15172729       154130.971     0.999
                                                      1.232    -0.000

   6   2p3/2 -3/2  -2  10     -31.28471597       -25846.274    -0.998
   6   2p3/2 -1/2  -2   3     -31.28465484        -8618.589    -0.332
   6   2p1/2 -1/2   1   5     -31.70759294       -45064.905     0.332
   6   2p3/2  1/2  -2   3     -31.28459373         8612.334     0.333
   6   2p1/2  1/2   1   3     -31.70765289        45070.950    -0.332
   6   2p3/2  3/2  -2   3     -31.28453264        25846.482     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38534739       -21243.985    -1.000
   6   3s1/2  1/2  -1   3      -3.38466215        21243.882     1.000
                                                     -0.103     0.000

   6   3p3/2 -3/2  -2  15      -1.65220751        -2971.622    -1.000
   6   3p3/2 -1/2  -2   4      -1.65197750        -1002.610    -0.321
   6   3p1/2 -1/2   1   5      -1.69995798        -5183.981     0.320
   6   3p3/2  1/2  -2   3      -1.65174967          978.952     0.346
   6   3p1/2  1/2   1   3      -1.70018597         5207.653    -0.346
   6   3p3/2  3/2  -2   3      -1.65152396         2971.602     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.166
                                      (S)             1.175
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000589

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04821015     -2023734.482    -0.991
   7   1s1/2  1/2  -1   2    -392.04820421      2023734.634     0.991
                                                      0.152    -0.000

   7   2s1/2 -1/2  -1   7     -43.00371322      -180156.752    -0.998
   7   2s1/2  1/2  -1   3     -43.00270660       180162.309     0.998
                                                      5.558    -0.000

   7   2p3/2 -3/2  -2   9     -35.60770483       -30275.888    -0.998
   7   2p3/2 -1/2  -2   3     -35.60744026       -10105.036    -0.331
   7   2p1/2 -1/2   1   5     -36.12747618       -53001.479     0.330
   7   2p3/2  1/2  -2   3     -35.60717595        10079.260     0.334
   7   2p1/2  1/2   1   3     -36.12773498        53026.303    -0.333
   7   2p3/2  3/2  -2   3     -35.60691191        30276.827     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94831854       -25405.848    -1.000
   7   3s1/2  1/2  -1   3      -3.94569863        25404.082     1.000
                                                     -1.766     0.000

   7   3p3/2 -3/2  -2  14      -2.02990070        -3603.543    -1.000
   7   3p3/2 -1/2  -2   4      -2.02902135        -1245.944    -0.295
   7   3p1/2 -1/2   1   5      -2.08972751        -6284.089     0.295
   7   3p3/2  1/2  -2   4      -2.02816682         1161.416     0.370
   7   3p1/2  1/2   1   4      -2.09058457         6369.012    -0.369
   7   3p3/2  3/2  -2   3      -2.02733514         3603.139     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.922
                                      (S)             3.943
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000729

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21628702     -2312163.361    -0.990
   8   1s1/2  1/2  -1   2    -430.21629482      2312162.863     0.990
                                                     -0.497     0.000

   8   2s1/2 -1/2  -1   7     -48.05812718      -209121.747    -0.998
   8   2s1/2  1/2  -1   3     -48.06129071       209104.046     0.998
                                                    -17.701     0.000

   8   2p3/2 -3/2  -2   9     -40.11330242       -35188.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11412524       -11690.944    -0.336
   8   2p1/2 -1/2   1   5     -40.74855526       -61921.264     0.335
   8   2p3/2  1/2  -2   3     -40.11495014        11767.757     0.329
   8   2p1/2  1/2   1   3     -40.74774872        61847.484    -0.328
   8   2p3/2  3/2  -2   3     -40.11577716        35185.895     0.998
                                                      0.045     0.000

   8   3s1/2 -1/2  -1  11      -4.49372246       -29944.577    -1.000
   8   3s1/2  1/2  -1   3      -4.50111268        29952.657     1.000
                                                      8.080    -0.000

   8   3p3/2 -3/2  -2  14      -2.38640411        -4285.804    -1.000
   8   3p3/2 -1/2  -2   4      -2.38864872        -1331.184    -0.412
   8   3p1/2 -1/2   1   5      -2.46809175        -7664.872     0.412
   8   3p3/2  1/2  -2   4      -2.39102865         1557.261     0.246
   8   3p1/2  1/2   1   4      -2.46570020         7436.965    -0.246
   8   3p3/2  3/2  -2   3      -2.39357173         4287.633     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -10.073
                                      (S)           -10.118
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000708


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317876428
                  INT       -0.0317876428     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000609761
                  INT       -0.0000609761     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000008827
                  INT       -0.0000008827     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377162807
                  INT       -0.0377162807     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004199438
                  INT       -0.0004199438     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000264453
                  INT       -0.0000264453     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169623848
                  INT       -0.0169623848     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013327472
                  INT       -0.0013327472     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000268182
                  INT        0.0000268182     RAT   1.0000000000
 IT   4  charge   DNS        0.0039333893
                  INT        0.0039333893     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002610778
                  INT       -0.0002610778     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000100344
                  INT        0.0000100344     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321110016
                  INT       -0.0321110016     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000563735
                  INT       -0.0000563735     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000022554
                  INT       -0.0000022554     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432169558
                  INT       -0.0432169558     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004641258
                  INT       -0.0004641258     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000085229
                  INT       -0.0000085229     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277961543
                  INT       -0.0277961543     RAT   1.0000000000
 IT   7  spin     DNS       -0.0009165471
                  INT       -0.0009165471     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000158197
                  INT        0.0000158197     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068771625
                  INT       -0.0068771625     RAT   1.0000000000
 IT   8  spin     DNS        0.0018021368
                  INT        0.0018021368     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000457536
                  INT       -0.0000457536     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999252248
 <SCF>:     TOTDOSEF    33.5469584273  TOTDOSEFX   33.5469584273

 <CHRDNS>:  TOTNOS       8.9999252248  DQ          -0.0000747752
 <CHRDNS>:  TOTDOS      33.5469584273  TOTDOSX     33.5469584273


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00007478 els.
 E_F CORRECTION      0.00000223
 NEW FERMI ENERGY    0.69792473


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0008  -0.0002  -0.00000  0.00000    -0.44 s      0.04
  p    1.7454   1.5386    0.0031  -0.0011   0.00025  0.00000     0.01 ns     0.00
  d    1.7654   0.3372   -0.0009   0.0000  -0.00107 -0.00002    -0.00 cor    0.04
  f    0.3858   0.0603   -0.0005   0.0001  -0.00029 -0.00000   -0.00
 sum   4.0822   2.9852    0.0024  -0.0012  -0.00111 -0.00002    -0.44 v+c   -0.39
 E_band         1.28334483 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610    0.0004  -0.0004  -0.00000  0.00000    -1.88 s      1.25
  p    2.7674   0.6823   -0.0136  -0.0009   0.00039 -0.00001    -0.00 ns    -0.01
  d   15.5622   2.5978   -0.0964  -0.0088   0.00822 -0.00006     0.01 cor    1.24
  f    0.4107   0.0670   -0.0005   0.0001  -0.00029 -0.00000   -0.00
 sum  18.9621   3.9080   -0.1101  -0.0100   0.00832 -0.00007    -1.87 v+c   -0.63
 E_band         2.19485671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0006  -0.0007  -0.00000  0.00000    -3.70 s      4.16
  p    2.6210   0.7461   -0.0095  -0.0015   0.00038 -0.00000     0.01 ns    -0.02
  d   18.6846   3.5885   -0.0148  -0.0331   0.00251  0.00049     0.25 cor    4.14
  f    0.3945   0.0638   -0.0006   0.0000  -0.00029 -0.00000   -0.00
 sum  21.9178   5.0013   -0.0244  -0.0353   0.00260  0.00049    -3.44 v+c    0.69
 E_band         2.84362773 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343    0.0004   0.0001  -0.00000 -0.00000     1.16 s     -3.81
  p    2.5797   0.7837   -0.0110  -0.0002   0.00042 -0.00001    -0.01 ns     0.02
  d   19.6090   4.6029   -0.1001   0.0269   0.02084 -0.00032    -0.23 cor   -3.79
  f    0.3793   0.0609   -0.0004   0.0001  -0.00027  0.00000   -0.00
 sum  22.7870   6.0818   -0.1111   0.0269   0.02100 -0.00033     0.91 v+c   -2.88
 E_band         3.48731667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0013  -0.0000  -0.00000 -0.00000     0.02 s      0.04
  p    1.7200   1.5402    0.0035  -0.0009   0.00012  0.00001     0.01 ns     0.00
  d    1.9121   0.3504   -0.0064  -0.0003  -0.00063 -0.00002     0.00 cor    0.04
  f    0.3813   0.0612   -0.0016  -0.0001  -0.00019 -0.00000    0.00
 sum   4.2316   2.9978   -0.0033  -0.0014  -0.00070 -0.00002     0.03 v+c    0.07
 E_band         1.27718335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2366   0.5574    0.0011  -0.0003  -0.00000  0.00000    -1.55 s      1.17
  p    2.5834   0.7006   -0.0076  -0.0010   0.00024  0.00000     0.01 ns    -0.01
  d   14.1374   2.5945    0.0143  -0.0076   0.00257  0.00002     0.03 cor    1.17
  f    0.4123   0.0676   -0.0016  -0.0001  -0.00020 -0.00000    0.00
 sum  17.3698   3.9201    0.0061  -0.0091   0.00261  0.00002    -1.51 v+c   -0.35
 E_band         2.18017049 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0012  -0.0006  -0.00000  0.00000    -3.20 s      3.94
  p    2.4586   0.7623   -0.0046  -0.0016   0.00021  0.00001     0.02 ns    -0.02
  d   18.2747   3.5870    0.0675  -0.0285  -0.00153  0.00043     0.22 cor    3.92
  f    0.3957   0.0645   -0.0017  -0.0001  -0.00019 -0.00000    0.00
 sum  21.3640   5.0125    0.0624  -0.0308  -0.00151  0.00044    -2.96 v+c    0.97
 E_band         2.82664372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6290    0.0009   0.0008  -0.00000 -0.00000     5.23 s    -10.12
  p    2.4309   0.7972   -0.0078   0.0007   0.00028 -0.00001    -0.02 ns     0.04
  d   20.7839   4.6055   -0.0929   0.0899   0.04373 -0.00106    -0.78 cor  -10.07
  f    0.3801   0.0616   -0.0013  -0.0001  -0.00018 -0.00000    0.00
 sum  23.8333   6.0932   -0.1012   0.0914   0.04384 -0.00107     4.44 v+c   -5.64
 E_band         3.47437855 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5470   9.0000             0.0074           -0.00014
 E_band         4.89142067 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985228406391641     
 <SCF>:   QEL    21.908048747188612     
 <SCF>:   QEL    23.001348876017918     
 <SCF>:   QEL    24.081806773894051     
 <SCF>:   QEL    12.997812937030393     
 <SCF>:   QEL    21.920128133360162     
 <SCF>:   QEL    23.012544452025363     
 <SCF>:   QEL    24.093205843605027     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00211   0.00147
       2   721  22  21.90805  -0.09195   0.00000    1  -0.00211   0.00147
       3   721  23  23.00135   0.00135   0.00000    1  -0.00211   0.00147
       4   721  24  24.08181   0.08181   0.00000    1  -0.00211   0.00147
       5   721  13  12.99781  -0.00219  -0.00000    2   0.00211  -0.00147
       6   721  22  21.92013  -0.07987   0.00000    2   0.00211  -0.00147
       7   721  23  23.01254   0.01254  -0.00000    2   0.00211  -0.00147
       8   721  24  24.09321   0.09321  -0.00000    2   0.00211  -0.00147

     total energy       -3090.29842409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750653
 *******************************************************************************

     rms-error for type  1:  V =  1.1045D-03     B =  4.7721D-04
     rms-error for type  2:  V =  9.9306D-04     B =  1.4815D-03
     rms-error for type  3:  V =  7.6891D-04     B =  2.2562D-03
     rms-error for type  4:  V =  6.2321D-04     B =  1.2883D-03
     rms-error for type  5:  V =  1.0936D-03     B =  4.0812D-04
     rms-error for type  6:  V =  7.6267D-04     B =  1.4913D-03
     rms-error for type  7:  V =  7.7456D-04     B =  2.6675D-03
     rms-error for type  8:  V =  5.0754D-04     B =  1.3144D-03
     iter.  30     average:  V =  1.1045D-03     B =  2.6675D-03

     execution time for last iteration        11.208 sec


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


 *******************************************************************************
  30 ERR 0.110E-02 0.267E-02 EF  0.69792  0.00000 D  33.547 M   0.0074  -0.0001
     ETOT      -3090.29842409    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394673     2     2    core     -
          Al     1  13   2  s  1/2      -6.755937     2     4    core     -
          Al     1  13   2  p  1/2      -3.999082
          Al     1  13   2  p  3/2      -3.966749     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633893     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144716     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700545
          Ti     2  22   2  p  3/2     -31.277544     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379659     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695175
          Ti     2  22   3  p  3/2      -1.647015     6    18    core     -

          V      3  23   1  s  1/2    -392.041534     2     2    core     -
          V      3  23   2  s  1/2     -42.996568     2     4    core     -
          V      3  23   2  p  1/2     -36.120962
          V      3  23   2  p  3/2     -35.600666     6    10    core     -
          V      3  23   3  s  1/2      -3.941651     2    12    core     -
          V      3  23   3  p  1/2      -2.085087
          V      3  23   3  p  3/2      -2.023610     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211334     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055453     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743817
          Cr     4  24   2  p  3/2     -40.110213     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493942     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463445
          Cr     4  24   3  p  3/2      -2.386709     6    18    core     -

          Al     5  13   1  s  1/2    -109.401195     2     2    core     -
          Al     5  13   2  s  1/2      -6.760795     2     4    core     -
          Al     5  13   2  p  1/2      -4.003995
          Al     5  13   2  p  3/2      -3.971653     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640360     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707563
          Ti     6  22   2  p  3/2     -31.284566     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385031     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700092
          Ti     6  22   3  p  3/2      -1.651888     6    18    core     -

          V      7  23   1  s  1/2    -392.047810     2     2    core     -
          V      7  23   2  s  1/2     -43.003057     2     4    core     -
          V      7  23   2  p  1/2     -36.127422
          V      7  23   2  p  3/2     -35.607128     6    10    core     -
          V      7  23   3  s  1/2      -3.947015     2    12    core     -
          V      7  23   3  p  1/2      -2.090139
          V      7  23   3  p  3/2      -2.028625     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215471     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059362     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747742
          Cr     8  24   2  p  3/2     -40.114136     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497418     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466747
          Cr     8  24   3  p  3/2      -2.389990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39468039      -345273.153    -0.997
   1   1s1/2  1/2  -1   2    -109.39466657       345273.187     0.997
                                                      0.034    -0.000

   1   2s1/2 -1/2  -1  12      -6.75594564       -23341.886    -1.000
   1   2s1/2  1/2  -1   3      -6.75592853        23341.891     1.000
                                                      0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96675940        -3545.033    -1.000
   1   2p3/2 -1/2  -2   3      -3.96675225        -1182.335    -0.333
   1   2p1/2 -1/2   1   5      -3.99907880        -6006.476     0.332
   1   2p3/2  1/2  -2   3      -3.96674509         1181.023     0.334
   1   2p1/2  1/2   1   3      -3.99908594         6007.784    -0.334
   1   2p3/2  3/2  -2   3      -3.96673794         3545.037     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63389588     -1761355.560    -0.992
   2   1s1/2  1/2  -1   2    -355.63388974      1761355.602     0.992
                                                      0.042    -0.000

   2   2s1/2 -1/2  -1   8     -38.14482985      -154129.784    -0.999
   2   2s1/2  1/2  -1   3     -38.14460156       154131.011     0.999
                                                      1.228    -0.000

   2   2p3/2 -3/2  -2  10     -31.27763540       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.27757444        -8618.611    -0.332
   2   2p1/2 -1/2   1   5     -31.70051465       -45065.082     0.332
   2   2p3/2  1/2  -2   3     -31.27751350         8612.373     0.333
   2   2p1/2  1/2   1   3     -31.70057443        45071.110    -0.332
   2   2p3/2  3/2  -2   3     -31.27745258        25846.575     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37999989       -21234.455    -1.000
   2   3s1/2  1/2  -1   3      -3.37931902        21234.337     1.000
                                                     -0.118     0.000

   2   3p3/2 -3/2  -2  14      -1.64735428        -2969.431    -1.000
   2   3p3/2 -1/2  -2   4      -1.64712619        -1001.779    -0.321
   2   3p1/2 -1/2   1   5      -1.69506365        -5180.336     0.320
   2   3p3/2  1/2  -2   3      -1.64690026          978.313     0.346
   2   3p1/2  1/2   1   3      -1.69528978         5203.822    -0.346
   2   3p3/2  3/2  -2   3      -1.64667642         2969.405     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.143
                                      (S)             1.152
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000584

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04153759     -2023734.102    -0.991
   3   1s1/2  1/2  -1   2    -392.04153067      2023734.253     0.991
                                                      0.151    -0.000

   3   2s1/2 -1/2  -1   7     -42.99707118      -180156.314    -0.998
   3   2s1/2  1/2  -1   3     -42.99606581       180161.855     0.998
                                                      5.541    -0.000

   3   2p3/2 -3/2  -2   9     -35.60106206       -30275.833    -0.998
   3   2p3/2 -1/2  -2   3     -35.60079771       -10105.007    -0.331
   3   2p1/2 -1/2   1   5     -36.12083288       -53001.395     0.330
   3   2p3/2  1/2  -2   3     -35.60053362        10079.252     0.334
   3   2p1/2  1/2   1   3     -36.12109148        53026.201    -0.333
   3   2p3/2  3/2  -2   3     -35.60026979        30276.770     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94296014       -25398.426    -1.000
   3   3s1/2  1/2  -1   3      -3.94034204        25396.685     1.000
                                                     -1.742     0.000

   3   3p3/2 -3/2  -2  14      -2.02489186        -3601.743    -1.000
   3   3p3/2 -1/2  -2   4      -2.02401308        -1245.321    -0.295
   3   3p1/2 -1/2   1   5      -2.08468292        -6281.056     0.295
   3   3p3/2  1/2  -2   4      -2.02315910         1160.838     0.370
   3   3p1/2  1/2   1   4      -2.08553942         6365.931    -0.369
   3   3p3/2  3/2  -2   3      -2.02232794         3601.343     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.930
                                      (S)             3.951
  *********************************************************


          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    -430.21133657     -2312161.785    -0.990
   4   1s1/2  1/2  -1   2    -430.21133236      2312161.640     0.990
                                                     -0.146     0.000

   4   2s1/2 -1/2  -1   7     -48.05493379      -209114.474    -0.998
   4   2s1/2  1/2  -1   3     -48.05597284       209108.601     0.998
                                                     -5.873     0.000

   4   2p3/2 -3/2  -2   9     -40.10980799       -35187.574    -0.998
   4   2p3/2 -1/2  -2   3     -40.11007777       -11716.480    -0.334
   4   2p1/2 -1/2   1   5     -40.74394897       -61896.095     0.333
   4   2p3/2  1/2  -2   3     -40.11034778        11741.620     0.332
   4   2p1/2  1/2   1   3     -40.74368507        61871.961    -0.330
   4   2p3/2  3/2  -2   3     -40.11061801        35186.583     0.998
                                                      0.015     0.000

   4   3s1/2 -1/2  -1  11      -4.49273997       -29943.051    -1.000
   4   3s1/2  1/2  -1   3      -4.49514461        29945.973     1.000
                                                      2.922    -0.000

   4   3p3/2 -3/2  -2  14      -2.38554782        -4285.311    -1.000
   4   3p3/2 -1/2  -2   4      -2.38630647        -1393.646    -0.360
   4   3p1/2 -1/2   1   5      -2.46384932        -7599.647     0.360
   4   3p3/2  1/2  -2   4      -2.38708033         1466.681     0.306
   4   3p1/2  1/2   1   4      -2.46307125         7525.946    -0.306
   4   3p3/2  3/2  -2   3      -2.38787037         4285.976     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -3.083
                                      (S)            -3.097
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000213

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40119987      -345274.133    -0.997
   5   1s1/2  1/2  -1   2    -109.40119076       345274.164     0.997
                                                      0.031    -0.000

   5   2s1/2 -1/2  -1  12      -6.76080077       -23345.420    -1.000
   5   2s1/2  1/2  -1   3      -6.76078854        23345.429     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97166044        -3545.880    -1.000
   5   2p3/2 -1/2  -2   3      -3.97165519        -1182.441    -0.333
   5   2p1/2 -1/2   1   5      -4.00399196        -6008.071     0.333
   5   2p3/2  1/2  -2   3      -3.97164995         1181.480     0.334
   5   2p1/2  1/2   1   3      -4.00399719         6009.028    -0.333
   5   2p3/2  3/2  -2   3      -3.97164471         3545.884     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64036349     -1761355.052    -0.992
   6   1s1/2  1/2  -1   2    -355.64035744      1761355.096     0.992
                                                      0.044    -0.000

   6   2s1/2 -1/2  -1   8     -38.15190636      -154129.470    -0.999
   6   2s1/2  1/2  -1   3     -38.15170029       154130.578     0.999
                                                      1.108    -0.000

   6   2p3/2 -3/2  -2  10     -31.28464869       -25846.207    -0.998
   6   2p3/2 -1/2  -2   3     -31.28459356        -8618.256    -0.332
   6   2p1/2 -1/2   1   5     -31.70753614       -45065.066     0.332
   6   2p3/2  1/2  -2   3     -31.28453845         8612.614     0.333
   6   2p1/2  1/2   1   3     -31.70759022        45070.518    -0.332
   6   2p3/2  3/2  -2   3     -31.28448335        25846.394     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38534006       -21244.057    -1.000
   6   3s1/2  1/2  -1   3      -3.38472220        21243.968     1.000
                                                     -0.089     0.000

   6   3p3/2 -3/2  -2  15      -1.65219621        -2971.638    -1.000
   6   3p3/2 -1/2  -2   4      -1.65198888        -1001.414    -0.322
   6   3p1/2 -1/2   1   5      -1.69999114        -5185.215     0.322
   6   3p3/2  1/2  -2   3      -1.65178333          980.070     0.345
   6   3p1/2  1/2   1   3      -1.70019683         5206.569    -0.344
   6   3p3/2  3/2  -2   3      -1.65157952         2971.622     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.055
                                      (S)             1.063
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000538

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04781317     -2023734.138    -0.991
   7   1s1/2  1/2  -1   2    -392.04780780      2023734.280     0.991
                                                      0.142    -0.000

   7   2s1/2 -1/2  -1   7     -43.00352564      -180156.441    -0.998
   7   2s1/2  1/2  -1   3     -43.00258782       180161.621     0.998
                                                      5.180    -0.000

   7   2p3/2 -3/2  -2   9     -35.60749695       -30275.807    -0.998
   7   2p3/2 -1/2  -2   3     -35.60725049       -10104.113    -0.331
   7   2p1/2 -1/2   1   5     -36.12730207       -53002.136     0.331
   7   2p3/2  1/2  -2   3     -35.60700426        10080.100     0.334
   7   2p1/2  1/2   1   3     -36.12754316        53025.262    -0.333
   7   2p3/2  3/2  -2   3     -35.60675826        30276.683     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.94823552       -25405.679    -1.000
   7   3s1/2  1/2  -1   3      -3.94579467        25404.030     1.000
                                                     -1.649     0.000

   7   3p3/2 -3/2  -2  14      -2.02981972        -3603.508    -1.000
   7   3p3/2 -1/2  -2   4      -2.02900205        -1242.705    -0.298
   7   3p1/2 -1/2   1   5      -2.08975995        -6287.297     0.298
   7   3p3/2  1/2  -2   4      -2.02820587         1163.964     0.367
   7   3p1/2  1/2   1   4      -2.09055850         6366.407    -0.367
   7   3p3/2  3/2  -2   3      -2.02742957         3603.132     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.653
                                      (S)             3.672
  *********************************************************


          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    -430.21546702     -2312162.678    -0.990
   8   1s1/2  1/2  -1   2    -430.21547467      2312162.215     0.990
                                                     -0.464     0.000

   8   2s1/2 -1/2  -1   7     -48.05788569      -209120.094    -0.998
   8   2s1/2  1/2  -1   3     -48.06083816       209103.580     0.998
                                                    -16.514     0.000

   8   2p3/2 -3/2  -2   9     -40.11298130       -35188.548    -0.998
   8   2p3/2 -1/2  -2   4     -40.11374940       -11693.397    -0.336
   8   2p1/2 -1/2   1   5     -40.74811979       -61918.424     0.335
   8   2p3/2  1/2  -2   3     -40.11451932        11765.090     0.329
   8   2p1/2  1/2   1   3     -40.74736701        61849.561    -0.328
   8   2p3/2  3/2  -2   3     -40.11529108        35185.760     0.998
                                                      0.042     0.000

   8   3s1/2 -1/2  -1  11      -4.49396890       -29944.546    -1.000
   8   3s1/2  1/2  -1   3      -4.50086702        29952.060     1.000
                                                      7.515    -0.000

   8   3p3/2 -3/2  -2  14      -2.38664424        -4285.807    -1.000
   8   3p3/2 -1/2  -2   4      -2.38874833        -1336.766    -0.407
   8   3p1/2 -1/2   1   5      -2.46799437        -7659.097     0.407
   8   3p3/2  1/2  -2   4      -2.39097116         1547.718     0.252
   8   3p1/2  1/2   1   4      -2.46576072         7446.443    -0.252
   8   3p3/2  3/2  -2   3      -2.39333539         4287.508     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -9.421
                                      (S)            -9.463
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000663


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317888959
                  INT       -0.0317888959     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000550073
                  INT       -0.0000550073     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000008580
                  INT       -0.0000008580     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377086165
                  INT       -0.0377086165     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003827582
                  INT       -0.0003827582     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000240438
                  INT       -0.0000240438     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169559429
                  INT       -0.0169559429     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012581467
                  INT       -0.0012581467     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000271100
                  INT        0.0000271100     RAT   1.0000000000
 IT   4  charge   DNS        0.0039346365
                  INT        0.0039346365     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003186958
                  INT       -0.0003186958     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000103912
                  INT        0.0000103912     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321115240
                  INT       -0.0321115240     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000509549
                  INT       -0.0000509549     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000021211
                  INT       -0.0000021211     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432152202
                  INT       -0.0432152202     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004263894
                  INT       -0.0004263894     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000064092
                  INT       -0.0000064092     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277952906
                  INT       -0.0277952906     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008217550
                  INT       -0.0008217550     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000150299
                  INT        0.0000150299     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068760141
                  INT       -0.0068760141     RAT   1.0000000000
 IT   8  spin     DNS        0.0017394094
                  INT        0.0017394094     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000429162
                  INT       -0.0000429162     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003937203
 <SCF>:     TOTDOSEF    33.5428350328  TOTDOSEFX   33.5428350328

 <CHRDNS>:  TOTNOS       9.0003937203  DQ           0.0003937203
 <CHRDNS>:  TOTDOS      33.5428350328  TOTDOSX     33.5428350328


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00039372 els.
 E_F CORRECTION     -0.00001174
 NEW FERMI ENERGY    0.69791299


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0007  -0.0002  -0.00000  0.00000    -0.39 s      0.04
  p    1.7450   1.5386    0.0032  -0.0010   0.00023  0.00000     0.01 ns     0.00
  d    1.7654   0.3372   -0.0005   0.0000  -0.00098 -0.00002    -0.00 cor    0.04
  f    0.3858   0.0603   -0.0004   0.0001  -0.00027 -0.00000   -0.00
 sum   4.0819   2.9852    0.0030  -0.0011  -0.00102 -0.00002    -0.39 v+c   -0.35
 E_band         1.28331425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610    0.0004  -0.0003  -0.00000  0.00000    -1.71 s      1.15
  p    2.7669   0.6822   -0.0119  -0.0008   0.00035 -0.00001    -0.00 ns    -0.01
  d   15.5618   2.5978   -0.0922  -0.0081   0.00779 -0.00006     0.01 cor    1.14
  f    0.4106   0.0670   -0.0004   0.0001  -0.00027 -0.00000   -0.00
 sum  18.9611   3.9080   -0.1040  -0.0092   0.00788 -0.00006    -1.70 v+c   -0.55
 E_band         2.19479744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0005  -0.0007  -0.00000  0.00000    -3.47 s      3.95
  p    2.6205   0.7461   -0.0080  -0.0014   0.00034 -0.00000     0.01 ns    -0.02
  d   18.6822   3.5885   -0.0162  -0.0314   0.00219  0.00047     0.24 cor    3.93
  f    0.3945   0.0638   -0.0004   0.0000  -0.00026 -0.00000   -0.00
 sum  21.9149   5.0013   -0.0241  -0.0334   0.00227  0.00047    -3.22 v+c    0.71
 E_band         2.84357045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2190   0.6343    0.0004   0.0001  -0.00000 -0.00000     0.85 s     -3.10
  p    2.5791   0.7837   -0.0094  -0.0002   0.00038 -0.00001    -0.01 ns     0.01
  d   19.6041   4.6030   -0.0818   0.0212   0.01765 -0.00025    -0.18 cor   -3.08
  f    0.3792   0.0609   -0.0002   0.0001  -0.00025 -0.00000   -0.00
 sum  22.7815   6.0819   -0.0910   0.0211   0.01779 -0.00026     0.66 v+c   -2.42
 E_band         3.48730898 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0012  -0.0000  -0.00000 -0.00000     0.08 s      0.04
  p    1.7197   1.5402    0.0036  -0.0008   0.00010  0.00001     0.01 ns     0.00
  d    1.9120   0.3504   -0.0059  -0.0003  -0.00052 -0.00002     0.00 cor    0.04
  f    0.3812   0.0612   -0.0014  -0.0001  -0.00016 -0.00000    0.00
 sum   4.2312   2.9978   -0.0025  -0.0013  -0.00058 -0.00002     0.09 v+c    0.13
 E_band         1.27713947 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2366   0.5574    0.0011  -0.0003  -0.00000  0.00000    -1.37 s      1.06
  p    2.5830   0.7006   -0.0060  -0.0010   0.00021  0.00000     0.01 ns    -0.01
  d   14.1367   2.5945    0.0206  -0.0069   0.00210  0.00003     0.03 cor    1.06
  f    0.4123   0.0676   -0.0015  -0.0001  -0.00017 -0.00000    0.00
 sum  17.3686   3.9201    0.0142  -0.0082   0.00214  0.00003    -1.34 v+c   -0.28
 E_band         2.18010491 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0012  -0.0006  -0.00000  0.00000    -2.92 s      3.67
  p    2.4582   0.7622   -0.0033  -0.0015   0.00018  0.00001     0.02 ns    -0.02
  d   18.2732   3.5870    0.0705  -0.0262  -0.00181  0.00041     0.20 cor    3.65
  f    0.3957   0.0645   -0.0015  -0.0001  -0.00017 -0.00000    0.00
 sum  21.3619   5.0125    0.0669  -0.0284  -0.00180  0.00041    -2.70 v+c    0.96
 E_band         2.82657867 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6290    0.0009   0.0008  -0.00000 -0.00000     4.97 s     -9.46
  p    2.4304   0.7972   -0.0063   0.0007   0.00025 -0.00001    -0.02 ns     0.04
  d   20.7816   4.6056   -0.0834   0.0844   0.04071 -0.00099    -0.73 cor   -9.42
  f    0.3801   0.0616   -0.0012  -0.0001  -0.00015 -0.00000    0.00
 sum  23.8304   6.0933   -0.0900   0.0858   0.04081 -0.00100     4.22 v+c   -5.20
 E_band         3.47437824 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5428   9.0000             0.0061           -0.00011
 E_band         4.89133852 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985234663508937     
 <SCF>:   QEL    21.907986494502104     
 <SCF>:   QEL    23.001324882202841     
 <SCF>:   QEL    24.081911262511237     
 <SCF>:   QEL    12.997769717383820     
 <SCF>:   QEL    21.920067058666792     
 <SCF>:   QEL    23.012518545251986     
 <SCF>:   QEL    24.093301330723147     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00210   0.00147
       2   721  22  21.90799  -0.09201   0.00000    1  -0.00210   0.00147
       3   721  23  23.00132   0.00132  -0.00000    1  -0.00210   0.00147
       4   721  24  24.08191   0.08191  -0.00000    1  -0.00210   0.00147
       5   721  13  12.99777  -0.00223  -0.00000    2   0.00210  -0.00147
       6   721  22  21.92007  -0.07993   0.00000    2   0.00210  -0.00147
       7   721  23  23.01252   0.01252   0.00000    2   0.00210  -0.00147
       8   721  24  24.09330   0.09330   0.00000    2   0.00210  -0.00147

     total energy       -3090.29842595

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750650
 *******************************************************************************

     rms-error for type  1:  V =  8.9708D-04     B =  4.3676D-04
     rms-error for type  2:  V =  4.4516D-04     B =  1.4041D-03
     rms-error for type  3:  V =  1.0540D-03     B =  2.1734D-03
     rms-error for type  4:  V =  1.6174D-03     B =  1.1314D-03
     rms-error for type  5:  V =  1.0299D-03     B =  3.7686D-04
     rms-error for type  6:  V =  2.9170D-04     B =  1.3928D-03
     rms-error for type  7:  V =  8.7563D-04     B =  2.5649D-03
     rms-error for type  8:  V =  1.6116D-03     B =  1.1879D-03
     iter.  31     average:  V =  1.6174D-03     B =  2.5649D-03

     execution time for last iteration        11.200 sec


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


 *******************************************************************************
  31 ERR 0.162E-02 0.256E-02 EF  0.69791 -0.00001 D  33.543 M   0.0061  -0.0001
     ETOT      -3090.29842595    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394653     2     2    core     -
          Al     1  13   2  s  1/2      -6.755921     2     4    core     -
          Al     1  13   2  p  1/2      -3.999067
          Al     1  13   2  p  3/2      -3.966734     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633812     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144674     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700498
          Ti     2  22   2  p  3/2     -31.277498     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379651     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695168
          Ti     2  22   3  p  3/2      -1.647008     6    18    core     -

          V      3  23   1  s  1/2    -392.041458     2     2    core     -
          V      3  23   2  s  1/2     -42.996528     2     4    core     -
          V      3  23   2  p  1/2     -36.120917
          V      3  23   2  p  3/2     -35.600622     6    10    core     -
          V      3  23   3  s  1/2      -3.941644     2    12    core     -
          V      3  23   3  p  1/2      -2.085081
          V      3  23   3  p  3/2      -2.023604     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211279     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055443     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743801
          Cr     4  24   2  p  3/2     -40.110197     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493942     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463443
          Cr     4  24   3  p  3/2      -2.386707     6    18    core     -

          Al     5  13   1  s  1/2    -109.401170     2     2    core     -
          Al     5  13   2  s  1/2      -6.760772     2     4    core     -
          Al     5  13   2  p  1/2      -4.003973
          Al     5  13   2  p  3/2      -3.971631     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640289     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151767     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707522
          Ti     6  22   2  p  3/2     -31.284525     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.047744     2     2    core     -
          V      7  23   2  s  1/2     -43.003023     2     4    core     -
          V      7  23   2  p  1/2     -36.127384
          V      7  23   2  p  3/2     -35.607090     6    10    core     -
          V      7  23   3  s  1/2      -3.947009     2    12    core     -
          V      7  23   3  p  1/2      -2.090133
          V      7  23   3  p  3/2      -2.028619     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215419     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059354     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747728
          Cr     8  24   2  p  3/2     -40.114123     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497418     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466746
          Cr     8  24   3  p  3/2      -2.389988     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39466025      -345273.128    -0.997
   1   1s1/2  1/2  -1   2    -109.39464625       345273.162     0.997
                                                      0.034    -0.000

   1   2s1/2 -1/2  -1  12      -6.75592961       -23341.890    -1.000
   1   2s1/2  1/2  -1   3      -6.75591230        23341.895     1.000
                                                      0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96674450        -3545.033    -1.000
   1   2p3/2 -1/2  -2   3      -3.96673728        -1182.342    -0.333
   1   2p1/2 -1/2   1   5      -3.99906376        -6006.470     0.332
   1   2p3/2  1/2  -2   3      -3.96673005         1181.017     0.334
   1   2p1/2  1/2   1   3      -3.99907097         6007.791    -0.334
   1   2p3/2  3/2  -2   3      -3.96672283         3545.037     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63381509     -1761355.505    -0.992
   2   1s1/2  1/2  -1   2    -355.63380901      1761355.546     0.992
                                                      0.041    -0.000

   2   2s1/2 -1/2  -1   8     -38.14478641      -154129.710    -0.999
   2   2s1/2  1/2  -1   3     -38.14456133       154130.920     0.999
                                                      1.210    -0.000

   2   2p3/2 -3/2  -2  10     -31.27758796       -25846.351    -0.998
   2   2p3/2 -1/2  -2   3     -31.27752787        -8618.561    -0.332
   2   2p1/2 -1/2   1   5     -31.70046860       -45065.093     0.332
   2   2p3/2  1/2  -2   3     -31.27746779         8612.411     0.333
   2   2p1/2  1/2   1   3     -31.70052754        45071.037    -0.332
   2   2p3/2  3/2  -2   3     -31.27740772        25846.556     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37998690       -21234.410    -1.000
   2   3s1/2  1/2  -1   3      -3.37931581        21234.293     1.000
                                                     -0.116     0.000

   2   3p3/2 -3/2  -2  14      -1.64734254        -2969.421    -1.000
   2   3p3/2 -1/2  -2   4      -1.64711778        -1001.600    -0.321
   2   3p1/2 -1/2   1   5      -1.69505820        -5180.495     0.321
   2   3p3/2  1/2  -2   3      -1.64689510          978.472     0.345
   2   3p1/2  1/2   1   3      -1.69528108         5203.643    -0.345
   2   3p3/2  3/2  -2   3      -1.64667446         2969.395     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.126
                                      (S)             1.135
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000574

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04146152     -2023734.049    -0.991
   3   1s1/2  1/2  -1   2    -392.04145459      2023734.198     0.991
                                                      0.149    -0.000

   3   2s1/2 -1/2  -1   7     -42.99702478      -180156.266    -0.998
   3   2s1/2  1/2  -1   3     -42.99603192       180161.737     0.998
                                                      5.471    -0.000

   3   2p3/2 -3/2  -2   9     -35.60101288       -30275.821    -0.998
   3   2p3/2 -1/2  -2   3     -35.60075181       -10104.840    -0.331
   3   2p1/2 -1/2   1   5     -36.12078988       -53001.519     0.330
   3   2p3/2  1/2  -2   3     -35.60049100        10079.405     0.334
   3   2p1/2  1/2   1   3     -36.12104527        53026.017    -0.333
   3   2p3/2  3/2  -2   3     -35.60023044        30276.746     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94293689       -25398.372    -1.000
   3   3s1/2  1/2  -1   3      -3.94035148        25396.653     1.000
                                                     -1.719     0.000

   3   3p3/2 -3/2  -2  14      -2.02486991        -3601.732    -1.000
   3   3p3/2 -1/2  -2   4      -2.02400239        -1244.726    -0.296
   3   3p1/2 -1/2   1   5      -2.08468155        -6281.634     0.296
   3   3p3/2  1/2  -2   4      -2.02315905         1161.299     0.369
   3   3p1/2  1/2   1   4      -2.08552737         6365.448    -0.369
   3   3p3/2  3/2  -2   3      -2.02233799         3601.336     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.881
                                      (S)             3.901
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000748

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21128134     -2312161.721    -0.990
   4   1s1/2  1/2  -1   2    -430.21127729      2312161.571     0.990
                                                     -0.150     0.000

   4   2s1/2 -1/2  -1   7     -48.05491202      -209114.446    -0.998
   4   2s1/2  1/2  -1   3     -48.05597370       209108.448     0.998
                                                     -5.998     0.000

   4   2p3/2 -3/2  -2   9     -40.10978355       -35187.564    -0.998
   4   2p3/2 -1/2  -2   3     -40.11005925       -11716.198    -0.334
   4   2p1/2 -1/2   1   5     -40.74393591       -61896.323     0.333
   4   2p3/2  1/2  -2   3     -40.11033518        11741.890     0.331
   4   2p1/2  1/2   1   3     -40.74366621        61871.658    -0.330
   4   2p3/2  3/2  -2   3     -40.11061135        35186.552     0.998
                                                      0.015     0.000

   4   3s1/2 -1/2  -1  11      -4.49271191       -29943.079    -1.000
   4   3s1/2  1/2  -1   3      -4.49517112        29946.042     1.000
                                                      2.963    -0.000

   4   3p3/2 -3/2  -2  14      -2.38551902        -4285.316    -1.000
   4   3p3/2 -1/2  -2   4      -2.38629478        -1392.883    -0.360
   4   3p1/2 -1/2   1   5      -2.46385710        -7600.434     0.360
   4   3p3/2  1/2  -2   4      -2.38708646         1467.600     0.305
   4   3p1/2  1/2   1   4      -2.46306116         7525.041    -0.305
   4   3p3/2  3/2  -2   3      -2.38789507         4285.990     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -3.170
                                      (S)            -3.185
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000221

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40117446      -345274.109    -0.997
   5   1s1/2  1/2  -1   2    -109.40116516       345274.140     0.997
                                                      0.031    -0.000

   5   2s1/2 -1/2  -1  12      -6.76077827       -23345.425    -1.000
   5   2s1/2  1/2  -1   3      -6.76076583        23345.433     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97163918        -3545.880    -1.000
   5   2p3/2 -1/2  -2   3      -3.97163386        -1182.448    -0.333
   5   2p1/2 -1/2   1   5      -4.00397055        -6008.065     0.333
   5   2p3/2  1/2  -2   3      -3.97162854         1181.474     0.334
   5   2p1/2  1/2   1   3      -4.00397586         6009.036    -0.333
   5   2p3/2  3/2  -2   3      -3.97162323         3545.884     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64029175     -1761355.001    -0.992
   6   1s1/2  1/2  -1   2    -355.64028570      1761355.044     0.992
                                                      0.043    -0.000

   6   2s1/2 -1/2  -1   8     -38.15186804      -154129.405    -0.999
   6   2s1/2  1/2  -1   3     -38.15166510       154130.496     0.999
                                                      1.091    -0.000

   6   2p3/2 -3/2  -2  10     -31.28460687       -25846.192    -0.998
   6   2p3/2 -1/2  -2   3     -31.28455258        -8618.208    -0.332
   6   2p1/2 -1/2   1   5     -31.70749569       -45065.079     0.332
   6   2p3/2  1/2  -2   3     -31.28449830         8612.651     0.333
   6   2p1/2  1/2   1   3     -31.70754895        45070.450    -0.332
   6   2p3/2  3/2  -2   3     -31.28444403        25846.376     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38532703       -21244.021    -1.000
   6   3s1/2  1/2  -1   3      -3.38471869        21243.933     1.000
                                                     -0.087     0.000

   6   3p3/2 -3/2  -2  15      -1.65218427        -2971.630    -1.000
   6   3p3/2 -1/2  -2   4      -1.65198016        -1001.241    -0.322
   6   3p1/2 -1/2   1   5      -1.69998533        -5185.372     0.322
   6   3p3/2  1/2  -2   3      -1.65177777          980.226     0.344
   6   3p1/2  1/2   1   3      -1.70018786         5206.397    -0.344
   6   3p3/2  3/2  -2   3      -1.65157706         2971.614     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.039
                                      (S)             1.046
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000530

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04774656     -2023734.087    -0.991
   7   1s1/2  1/2  -1   2    -392.04774116      2023734.227     0.991
                                                      0.140    -0.000

   7   2s1/2 -1/2  -1   7     -43.00348414      -180156.409    -0.998
   7   2s1/2  1/2  -1   3     -43.00256133       180161.505     0.998
                                                      5.096    -0.000

   7   2p3/2 -3/2  -2   9     -35.60745339       -30275.798    -0.998
   7   2p3/2 -1/2  -2   3     -35.60721087       -10103.916    -0.331
   7   2p1/2 -1/2   1   5     -36.12726601       -53002.293     0.331
   7   2p3/2  1/2  -2   3     -35.60696857        10080.285     0.334
   7   2p1/2  1/2   1   3     -36.12750327        53025.051    -0.333
   7   2p3/2  3/2  -2   3     -35.60672649        30276.660     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.94820967       -25405.634    -1.000
   7   3s1/2  1/2  -1   3      -3.94580790        25404.012     1.000
                                                     -1.622     0.000

   7   3p3/2 -3/2  -2  14      -2.02979502        -3603.498    -1.000
   7   3p3/2 -1/2  -2   4      -2.02899075        -1242.002    -0.299
   7   3p1/2 -1/2   1   5      -2.08975996        -6287.989     0.298
   7   3p3/2  1/2  -2   4      -2.02820729         1164.521     0.367
   7   3p1/2  1/2   1   4      -2.09054576         6365.832    -0.366
   7   3p3/2  3/2  -2   3      -2.02744308         3603.128     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.595
                                      (S)             3.614
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000669

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21541489     -2312162.613    -0.990
   8   1s1/2  1/2  -1   2    -430.21542267      2312162.146     0.990
                                                     -0.467     0.000

   8   2s1/2 -1/2  -1   7     -48.05786971      -209120.051    -0.998
   8   2s1/2  1/2  -1   3     -48.06083877       209103.446     0.998
                                                    -16.605     0.000

   8   2p3/2 -3/2  -2   9     -40.11296207       -35188.535    -0.998
   8   2p3/2 -1/2  -2   4     -40.11373450       -11693.190    -0.336
   8   2p1/2 -1/2   1   5     -40.74810882       -61918.581     0.335
   8   2p3/2  1/2  -2   3     -40.11450877        11765.288     0.329
   8   2p1/2  1/2   1   3     -40.74735178        61849.329    -0.328
   8   2p3/2  3/2  -2   3     -40.11528489        35185.732     0.998
                                                      0.042     0.000

   8   3s1/2 -1/2  -1  11      -4.49394854       -29944.588    -1.000
   8   3s1/2  1/2  -1   3      -4.50088692        29952.130     1.000
                                                      7.541    -0.000

   8   3p3/2 -3/2  -2  14      -2.38662282        -4285.815    -1.000
   8   3p3/2 -1/2  -2   4      -2.38873863        -1336.299    -0.408
   8   3p1/2 -1/2   1   5      -2.46800102        -7659.589     0.408
   8   3p3/2  1/2  -2   4      -2.39097452         1548.507     0.252
   8   3p1/2  1/2   1   4      -2.46575427         7445.673    -0.252
   8   3p3/2  3/2  -2   3      -2.39335355         4287.522     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -9.488
                                      (S)            -9.530
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000668


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317875634
                  INT       -0.0317875634     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000559094
                  INT       -0.0000559094     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000008100
                  INT       -0.0000008100     RAT   1.0000000001
 IT   2  charge   DNS       -0.0377170360
                  INT       -0.0377170360     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003791102
                  INT       -0.0003791102     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000247851
                  INT       -0.0000247851     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169604452
                  INT       -0.0169604452     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012542312
                  INT       -0.0012542312     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000262700
                  INT        0.0000262700     RAT   1.0000000000
 IT   4  charge   DNS        0.0039365138
                  INT        0.0039365138     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003164362
                  INT       -0.0003164362     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000101551
                  INT        0.0000101551     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321105936
                  INT       -0.0321105936     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000514844
                  INT       -0.0000514844     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000020865
                  INT       -0.0000020865     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432191654
                  INT       -0.0432191654     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004262801
                  INT       -0.0004262801     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000069654
                  INT       -0.0000069654     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277963010
                  INT       -0.0277963010     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008208214
                  INT       -0.0008208214     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000142322
                  INT        0.0000142322     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068739577
                  INT       -0.0068739577     RAT   1.0000000000
 IT   8  spin     DNS        0.0017374703
                  INT        0.0017374703     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000433734
                  INT       -0.0000433734     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999220395
 <SCF>:     TOTDOSEF    33.5473415634  TOTDOSEFX   33.5473415634

 <CHRDNS>:  TOTNOS       8.9999220395  DQ          -0.0000779605
 <CHRDNS>:  TOTDOS      33.5473415634  TOTDOSX     33.5473415634


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00007796 els.
 E_F CORRECTION      0.00000232
 NEW FERMI ENERGY    0.69791532


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0007  -0.0002  -0.00000  0.00000    -0.41 s      0.04
  p    1.7454   1.5386    0.0029  -0.0010   0.00024  0.00000     0.01 ns     0.00
  d    1.7655   0.3372   -0.0006   0.0000  -0.00099 -0.00002    -0.00 cor    0.04
  f    0.3858   0.0603   -0.0004   0.0001  -0.00027 -0.00000   -0.00
 sum   4.0823   2.9852    0.0027  -0.0011  -0.00103 -0.00002    -0.41 v+c   -0.37
 E_band         1.28332360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2219   0.5610    0.0004  -0.0003  -0.00000  0.00000    -1.71 s      1.13
  p    2.7675   0.6822   -0.0124  -0.0008   0.00036 -0.00001    -0.00 ns    -0.01
  d   15.5630   2.5978   -0.0935  -0.0080   0.00779 -0.00006     0.01 cor    1.13
  f    0.4106   0.0670   -0.0004   0.0001  -0.00027 -0.00000   -0.00
 sum  18.9630   3.9080   -0.1059  -0.0091   0.00788 -0.00007    -1.71 v+c   -0.58
 E_band         2.19481553 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0005  -0.0007  -0.00000  0.00000    -3.46 s      3.90
  p    2.6211   0.7461   -0.0086  -0.0014   0.00035 -0.00000     0.01 ns    -0.02
  d   18.6847   3.5885   -0.0184  -0.0311   0.00234  0.00046     0.23 cor    3.88
  f    0.3945   0.0638   -0.0005   0.0001  -0.00027 -0.00000   -0.00
 sum  21.9181   5.0013   -0.0269  -0.0331   0.00242  0.00046    -3.21 v+c    0.67
 E_band         2.84359141 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343    0.0003   0.0001  -0.00000 -0.00000     0.88 s     -3.18
  p    2.5797   0.7837   -0.0099  -0.0002   0.00039 -0.00001    -0.01 ns     0.01
  d   19.6078   4.6030   -0.0854   0.0217   0.01797 -0.00026    -0.19 cor   -3.17
  f    0.3793   0.0609   -0.0003   0.0001  -0.00025  0.00000   -0.00
 sum  22.7859   6.0819   -0.0953   0.0217   0.01810 -0.00027     0.69 v+c   -2.48
 E_band         3.48730304 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0012  -0.0000  -0.00000 -0.00000     0.06 s      0.04
  p    1.7201   1.5402    0.0034  -0.0008   0.00011  0.00001     0.01 ns     0.00
  d    1.9120   0.3504   -0.0060  -0.0003  -0.00054 -0.00002     0.00 cor    0.04
  f    0.3813   0.0612   -0.0015  -0.0001  -0.00016 -0.00000    0.00
 sum   4.2317   2.9978   -0.0029  -0.0013  -0.00060 -0.00002     0.07 v+c    0.11
 E_band         1.27714559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0011  -0.0003  -0.00000  0.00000    -1.38 s      1.05
  p    2.5835   0.7006   -0.0065  -0.0009   0.00021  0.00000     0.01 ns    -0.01
  d   14.1378   2.5945    0.0190  -0.0068   0.00212  0.00002     0.02 cor    1.04
  f    0.4123   0.0676   -0.0015  -0.0001  -0.00017 -0.00000    0.00
 sum  17.3703   3.9201    0.0121  -0.0082   0.00216  0.00002    -1.35 v+c   -0.31
 E_band         2.18011888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0012  -0.0006  -0.00000  0.00000    -2.91 s      3.61
  p    2.4587   0.7622   -0.0038  -0.0014   0.00019  0.00001     0.02 ns    -0.02
  d   18.2750   3.5870    0.0687  -0.0259  -0.00169  0.00040     0.20 cor    3.60
  f    0.3957   0.0645   -0.0016  -0.0001  -0.00017 -0.00000    0.00
 sum  21.3644   5.0125    0.0646  -0.0280  -0.00167  0.00040    -2.69 v+c    0.91
 E_band         2.82659905 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6290    0.0008   0.0008  -0.00000 -0.00000     4.99 s     -9.53
  p    2.4310   0.7972   -0.0068   0.0007   0.00025 -0.00001    -0.02 ns     0.04
  d   20.7843   4.6055   -0.0855   0.0848   0.04093 -0.00099    -0.73 cor   -9.49
  f    0.3801   0.0616   -0.0012  -0.0001  -0.00016 -0.00000    0.00
 sum  23.8338   6.0933   -0.0927   0.0863   0.04102 -0.00101     4.24 v+c   -5.25
 E_band         3.47437351 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5473   9.0000             0.0066           -0.00012
 E_band         4.89135803 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985244304243780     
 <SCF>:   QEL    21.908007570171087     
 <SCF>:   QEL    23.001348077918404     
 <SCF>:   QEL    24.081865055827262     
 <SCF>:   QEL    12.997767018323364     
 <SCF>:   QEL    21.920081108517390     
 <SCF>:   QEL    23.012540243648743     
 <SCF>:   QEL    24.093259519901835     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98524  -0.01476   0.00000    1  -0.00209   0.00147
       2   721  22  21.90801  -0.09199   0.00000    1  -0.00209   0.00147
       3   721  23  23.00135   0.00135  -0.00000    1  -0.00209   0.00147
       4   721  24  24.08187   0.08187  -0.00000    1  -0.00209   0.00147
       5   721  13  12.99777  -0.00223   0.00000    2   0.00209  -0.00147
       6   721  22  21.92008  -0.07992  -0.00000    2   0.00209  -0.00147
       7   721  23  23.01254   0.01254   0.00000    2   0.00209  -0.00147
       8   721  24  24.09326   0.09326   0.00000    2   0.00209  -0.00147

     total energy       -3090.29842570

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750650
 *******************************************************************************

     rms-error for type  1:  V =  7.6863D-04     B =  4.2306D-04
     rms-error for type  2:  V =  3.3074D-04     B =  1.3633D-03
     rms-error for type  3:  V =  7.7264D-04     B =  2.1170D-03
     rms-error for type  4:  V =  9.5144D-04     B =  1.1703D-03
     rms-error for type  5:  V =  9.6128D-04     B =  3.6459D-04
     rms-error for type  6:  V =  2.6639D-04     B =  1.3495D-03
     rms-error for type  7:  V =  5.9210D-04     B =  2.5007D-03
     rms-error for type  8:  V =  1.0063D-03     B =  1.2281D-03
     iter.  32     average:  V =  1.0063D-03     B =  2.5007D-03

     execution time for last iteration        11.208 sec


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


 *******************************************************************************
  32 ERR 0.101E-02 0.250E-02 EF  0.69792  0.00000 D  33.547 M   0.0066  -0.0001
     ETOT      -3090.29842570    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394588     2     2    core     -
          Al     1  13   2  s  1/2      -6.755882     2     4    core     -
          Al     1  13   2  p  1/2      -3.999031
          Al     1  13   2  p  3/2      -3.966697     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633549     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144585     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700389
          Ti     2  22   2  p  3/2     -31.277390     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379653     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695168
          Ti     2  22   3  p  3/2      -1.647009     6    18    core     -

          V      3  23   1  s  1/2    -392.041097     2     2    core     -
          V      3  23   2  s  1/2     -42.996371     2     4    core     -
          V      3  23   2  p  1/2     -36.120735
          V      3  23   2  p  3/2     -35.600441     6    10    core     -
          V      3  23   3  s  1/2      -3.941635     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210739     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055244     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743558
          Cr     4  24   2  p  3/2     -40.109958     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493939     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386703     6    18    core     -

          Al     5  13   1  s  1/2    -109.401089     2     2    core     -
          Al     5  13   2  s  1/2      -6.760714     2     4    core     -
          Al     5  13   2  p  1/2      -4.003919
          Al     5  13   2  p  3/2      -3.971577     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640055     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151690     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707428
          Ti     6  22   2  p  3/2     -31.284433     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651880     6    18    core     -

          V      7  23   1  s  1/2    -392.047426     2     2    core     -
          V      7  23   2  s  1/2     -43.002890     2     4    core     -
          V      7  23   2  p  1/2     -36.127229
          V      7  23   2  p  3/2     -35.606936     6    10    core     -
          V      7  23   3  s  1/2      -3.947002     2    12    core     -
          V      7  23   3  p  1/2      -2.090126
          V      7  23   3  p  3/2      -2.028613     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214922     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059187     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747519
          Cr     8  24   2  p  3/2     -40.113917     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497421     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466747
          Cr     8  24   3  p  3/2      -2.389989     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39459335      -345273.031    -0.997
   1   1s1/2  1/2  -1   2    -109.39458243       345273.059     0.997
                                                      0.028    -0.000

   1   2s1/2 -1/2  -1  12      -6.75588841       -23341.902    -1.000
   1   2s1/2  1/2  -1   3      -6.75587478        23341.906     1.000
                                                      0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96670605        -3545.034    -1.000
   1   2p3/2 -1/2  -2   3      -3.96670035        -1182.201    -0.333
   1   2p1/2 -1/2   1   5      -3.99902835        -6006.610     0.333
   1   2p3/2  1/2  -2   3      -3.96669465         1181.156     0.334
   1   2p1/2  1/2   1   3      -3.99903404         6007.651    -0.333
   1   2p3/2  3/2  -2   3      -3.96668895         3545.037     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63355170     -1761355.252    -0.992
   2   1s1/2  1/2  -1   2    -355.63354613      1761355.290     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.14468401      -154129.454    -0.999
   2   2s1/2  1/2  -1   3     -38.14448562       154130.520     0.999
                                                      1.066    -0.000

   2   2p3/2 -3/2  -2  10     -31.27746971       -25846.288    -0.998
   2   2p3/2 -1/2  -2   3     -31.27741670        -8618.174    -0.332
   2   2p1/2 -1/2   1   5     -31.70036306       -45065.314     0.332
   2   2p3/2  1/2  -2   3     -31.27736369         8612.748     0.333
   2   2p1/2  1/2   1   3     -31.70041506        45070.558    -0.332
   2   2p3/2  3/2  -2   3     -31.27731071        25846.469     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37994837       -21234.383    -1.000
   2   3s1/2  1/2  -1   3      -3.37935673        21234.280     1.000
                                                     -0.103     0.000

   2   3p3/2 -3/2  -2  14      -1.64730365        -2969.416    -1.000
   2   3p3/2 -1/2  -2   4      -1.64710568        -1000.179    -0.322
   2   3p1/2 -1/2   1   5      -1.69507146        -5181.909     0.322
   2   3p3/2  1/2  -2   3      -1.64690934          979.787     0.344
   2   3p1/2  1/2   1   3      -1.69526798         5202.319    -0.344
   2   3p3/2  3/2  -2   3      -1.64671458         2969.393     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.994
                                      (S)             1.001
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04110016     -2023733.753    -0.991
   3   1s1/2  1/2  -1   2    -392.04109417      2023733.891     0.991
                                                      0.139    -0.000

   3   2s1/2 -1/2  -1   7     -42.99683159      -180156.028    -0.998
   3   2s1/2  1/2  -1   3     -42.99591007       180161.109     0.998
                                                      5.081    -0.000

   3   2p3/2 -3/2  -2   9     -35.60080418       -30275.759    -0.998
   3   2p3/2 -1/2  -2   3     -35.60056193       -10103.889    -0.331
   3   2p1/2 -1/2   1   5     -36.12061669       -53002.239     0.331
   3   2p3/2  1/2  -2   3     -35.60031990        10080.285     0.334
   3   2p1/2  1/2   1   3     -36.12085368        53024.973    -0.333
   3   2p3/2  3/2  -2   3     -35.60007809        30276.618     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.94283454       -25398.179    -1.000
   3   3s1/2  1/2  -1   3      -3.94043527        25396.577     1.000
                                                     -1.602     0.000

   3   3p3/2 -3/2  -2  14      -2.02477111        -3601.691    -1.000
   3   3p3/2 -1/2  -2   4      -2.02396774        -1241.358    -0.299
   3   3p1/2 -1/2   1   5      -2.08470076        -6284.958     0.298
   3   3p3/2  1/2  -2   4      -2.02318513         1163.954     0.367
   3   3p1/2  1/2   1   4      -2.08548569         6362.723    -0.366
   3   3p3/2  3/2  -2   3      -2.02242175         3601.323     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.599
                                      (S)             3.618
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000693

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21074127     -2312161.207    -0.990
   4   1s1/2  1/2  -1   2    -430.21073717      2312161.107     0.990
                                                     -0.100     0.000

   4   2s1/2 -1/2  -1   7     -48.05487388      -209112.803    -0.998
   4   2s1/2  1/2  -1   3     -48.05561392       209108.614     0.998
                                                     -4.189     0.000

   4   2p3/2 -3/2  -2   9     -40.10967012       -35187.246    -0.998
   4   2p3/2 -1/2  -2   3     -40.10986217       -11720.030    -0.333
   4   2p1/2 -1/2   1   5     -40.74365241       -61892.301     0.332
   4   2p3/2  1/2  -2   3     -40.11005432        11737.922     0.332
   4   2p1/2  1/2   1   3     -40.74346461        61875.127    -0.331
   4   2p3/2  3/2  -2   3     -40.11024660        35186.539     0.998
                                                      0.011     0.000

   4   3s1/2 -1/2  -1  11      -4.49308364       -29943.448    -1.000
   4   3s1/2  1/2  -1   3      -4.49479402        29945.551     1.000
                                                      2.103    -0.000

   4   3p3/2 -3/2  -2  14      -2.38587735        -4285.400    -1.000
   4   3p3/2 -1/2  -2   4      -2.38641979        -1403.410    -0.352
   4   3p1/2 -1/2   1   5      -2.46372277        -7589.782     0.352
   4   3p3/2  1/2  -2   3      -2.38697000         1455.317     0.314
   4   3p1/2  1/2   1   3      -2.46316953         7537.394    -0.314
   4   3p3/2  3/2  -2   3      -2.38752831         4285.880     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -2.176
                                      (S)            -2.186
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000147

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40109173      -345274.014    -0.997
   5   1s1/2  1/2  -1   2    -109.40108565       345274.039     0.997
                                                      0.026    -0.000

   5   2s1/2 -1/2  -1  12      -6.76071873       -23345.436    -1.000
   5   2s1/2  1/2  -1   3      -6.76071010        23345.444     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97158267        -3545.880    -1.000
   5   2p3/2 -1/2  -2   3      -3.97157892        -1182.305    -0.333
   5   2p1/2 -1/2   1   5      -4.00391716        -6008.208     0.333
   5   2p3/2  1/2  -2   3      -3.97157516         1181.617     0.334
   5   2p1/2  1/2   1   3      -4.00392091         6008.893    -0.333
   5   2p3/2  3/2  -2   2      -3.97157141         3545.884     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    -355.64005754     -1761354.765    -0.992
   6   1s1/2  1/2  -1   2    -355.64005180      1761354.806     0.992
                                                      0.041    -0.000

   6   2s1/2 -1/2  -1   8     -38.15177651      -154129.196    -0.999
   6   2s1/2  1/2  -1   3     -38.15160441       154130.118     0.999
                                                      0.922    -0.000

   6   2p3/2 -3/2  -2  10     -31.28450190       -25846.139    -0.998
   6   2p3/2 -1/2  -2   3     -31.28445575        -8617.768    -0.332
   6   2p1/2 -1/2   1   5     -31.70740570       -45065.366     0.332
   6   2p3/2  1/2  -2   3     -31.28440962         8613.045     0.333
   6   2p1/2  1/2   1   3     -31.70745097        45069.931    -0.332
   6   2p3/2  3/2  -2   2     -31.28436349        25846.295     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38528112       -21244.005    -1.000
   6   3s1/2  1/2  -1   3      -3.38476423        21243.937     1.000
                                                     -0.068     0.000

   6   3p3/2 -3/2  -2  15      -1.65213817        -2971.626    -1.000
   6   3p3/2 -1/2  -2   4      -1.65196478         -999.616    -0.324
   6   3p1/2 -1/2   1   5      -1.69999923        -5186.994     0.324
   6   3p3/2  1/2  -2   3      -1.65179264          981.742     0.343
   6   3p1/2  1/2   1   3      -1.70017148         5204.874    -0.343
   6   3p3/2  3/2  -2   3      -1.65162171         2971.614     1.000
                                                     -0.005     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000461

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04742828     -2023733.814    -0.991
   7   1s1/2  1/2  -1   2    -392.04742372      2023733.940     0.991
                                                      0.127    -0.000

   7   2s1/2 -1/2  -1   7     -43.00330403      -180156.280    -0.998
   7   2s1/2  1/2  -1   3     -43.00247574       180160.857     0.998
                                                      4.577    -0.000

   7   2p3/2 -3/2  -2   9     -35.60726259       -30275.756    -0.998
   7   2p3/2 -1/2  -2   3     -35.60704495       -10102.671    -0.332
   7   2p1/2 -1/2   1   5     -36.12712295       -53003.315     0.331
   7   2p3/2  1/2  -2   3     -35.60682749        10081.463     0.334
   7   2p1/2  1/2   1   3     -36.12733587        53023.739    -0.333
   7   2p3/2  3/2  -2   3     -35.60661021        30276.530     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.94807958       -25405.458    -1.000
   7   3s1/2  1/2  -1   3      -3.94592371        25403.996     1.000
                                                     -1.462     0.000

   7   3p3/2 -3/2  -2  14      -2.02966861        -3603.459    -1.000
   7   3p3/2 -1/2  -2   4      -2.02894860        -1237.604    -0.302
   7   3p1/2 -1/2   1   5      -2.08978991        -6292.362     0.302
   7   3p3/2  1/2  -2   4      -2.02824528         1168.067     0.363
   7   3p1/2  1/2   1   4      -2.09049533         6362.226    -0.363
   7   3p3/2  3/2  -2   3      -2.02755754         3603.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.225
                                      (S)             3.242
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000602

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21491784     -2312162.112    -0.990
   8   1s1/2  1/2  -1   2    -430.21492555      2312161.692     0.990
                                                     -0.420     0.000

   8   2s1/2 -1/2  -1   7     -48.05785096      -209118.512    -0.998
   8   2s1/2  1/2  -1   3     -48.06052254       209103.580     0.998
                                                    -14.932     0.000

   8   2p3/2 -3/2  -2   9     -40.11287232       -35188.236    -0.998
   8   2p3/2 -1/2  -2   4     -40.11356761       -11696.708    -0.336
   8   2p1/2 -1/2   1   5     -40.74786142       -61914.877     0.334
   8   2p3/2  1/2  -2   3     -40.11426440        11761.590     0.330
   8   2p1/2  1/2   1   3     -40.74718013        61852.553    -0.329
   8   2p3/2  3/2  -2   3     -40.11496268        35185.715     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49429846       -29944.991    -1.000
   8   3s1/2  1/2  -1   3      -4.50054418        29951.737     1.000
                                                      6.746    -0.000

   8   3p3/2 -3/2  -2  14      -2.38695893        -4285.905    -1.000
   8   3p3/2 -1/2  -2   4      -2.38887503        -1344.380    -0.401
   8   3p1/2 -1/2   1   5      -2.46786550        -7651.418     0.400
   8   3p3/2  1/2  -2   4      -2.39088941         1535.326     0.260
   8   3p1/2  1/2   1   4      -2.46584140         7458.944    -0.260
   8   3p3/2  3/2  -2   3      -2.39301892         4287.433     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -8.568
                                      (S)            -8.606
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000604


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317878598
                  INT       -0.0317878598     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000474820
                  INT       -0.0000474820     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000007775
                  INT       -0.0000007775     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377116577
                  INT       -0.0377116577     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003276555
                  INT       -0.0003276555     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000213636
                  INT       -0.0000213636     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169547872
                  INT       -0.0169547872     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011504233
                  INT       -0.0011504233     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000267369
                  INT        0.0000267369     RAT   1.0000000000
 IT   4  charge   DNS        0.0039399146
                  INT        0.0039399146     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003962892
                  INT       -0.0003962892     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000106091
                  INT        0.0000106091     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321104540
                  INT       -0.0321104540     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000438497
                  INT       -0.0000438497     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000019000
                  INT       -0.0000019000     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432178892
                  INT       -0.0432178892     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003738743
                  INT       -0.0003738743     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000039477
                  INT       -0.0000039477     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277946407
                  INT       -0.0277946407     RAT   1.0000000000
 IT   7  spin     DNS       -0.0006888618
                  INT       -0.0006888618     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000132103
                  INT        0.0000132103     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068708711
                  INT       -0.0068708711     RAT   1.0000000000
 IT   8  spin     DNS        0.0016504050
                  INT        0.0016504050     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000394520
                  INT       -0.0000394520     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000702008
 <SCF>:     TOTDOSEF    33.5460732663  TOTDOSEFX   33.5460732663

 <CHRDNS>:  TOTNOS       9.0000702008  DQ           0.0000702008
 <CHRDNS>:  TOTDOS      33.5460732663  TOTDOSX     33.5460732663


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00007020 els.
 E_F CORRECTION     -0.00000209
 NEW FERMI ENERGY    0.69791322


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0006  -0.0001  -0.00000  0.00000    -0.35 s      0.03
  p    1.7453   1.5386    0.0032  -0.0008   0.00021  0.00000     0.00 ns     0.00
  d    1.7655   0.3372   -0.0001   0.0000  -0.00087 -0.00002    -0.00 cor    0.03
  f    0.3858   0.0603   -0.0002   0.0001  -0.00024 -0.00000   -0.00
 sum   4.0822   2.9853    0.0036  -0.0009  -0.00090 -0.00002    -0.34 v+c   -0.31
 E_band         1.28332106 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610    0.0003  -0.0003  -0.00000  0.00000    -1.47 s      1.00
  p    2.7674   0.6822   -0.0099  -0.0007   0.00031 -0.00001    -0.00 ns    -0.01
  d   15.5628   2.5978   -0.0875  -0.0070   0.00718 -0.00005     0.01 cor    0.99
  f    0.4106   0.0670   -0.0002   0.0001  -0.00024 -0.00000   -0.00
 sum  18.9627   3.9080   -0.0972  -0.0080   0.00725 -0.00006    -1.47 v+c   -0.47
 E_band         2.19482283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0005  -0.0006  -0.00000  0.00000    -3.13 s      3.62
  p    2.6210   0.7461   -0.0065  -0.0013   0.00030 -0.00000     0.01 ns    -0.02
  d   18.6836   3.5885   -0.0201  -0.0287   0.00188  0.00044     0.22 cor    3.60
  f    0.3945   0.0638   -0.0002   0.0000  -0.00023 -0.00000   -0.00
 sum  21.9168   5.0014   -0.0263  -0.0305   0.00194  0.00044    -2.90 v+c    0.70
 E_band         2.84360547 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343    0.0003   0.0000  -0.00000 -0.00000     0.46 s     -2.19
  p    2.5796   0.7837   -0.0075  -0.0003   0.00033 -0.00001    -0.01 ns     0.01
  d   19.6058   4.6030   -0.0595   0.0137   0.01349 -0.00017    -0.12 cor   -2.18
  f    0.3793   0.0609   -0.0001   0.0001  -0.00022 -0.00000   -0.00
 sum  22.7838   6.0818   -0.0668   0.0135   0.01360 -0.00017     0.33 v+c   -1.84
 E_band         3.48729343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0011   0.0000  -0.00000 -0.00000     0.15 s      0.03
  p    1.7200   1.5402    0.0036  -0.0007   0.00008  0.00001     0.01 ns     0.00
  d    1.9120   0.3504   -0.0052  -0.0003  -0.00039 -0.00002     0.00 cor    0.03
  f    0.3812   0.0612   -0.0012  -0.0001  -0.00013 -0.00000    0.00
 sum   4.2315   2.9978   -0.0017  -0.0011  -0.00044 -0.00002     0.16 v+c    0.19
 E_band         1.27713816 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2366   0.5574    0.0010  -0.0002  -0.00000  0.00000    -1.14 s      0.89
  p    2.5834   0.7005   -0.0042  -0.0009   0.00017  0.00000     0.01 ns    -0.01
  d   14.1374   2.5945    0.0279  -0.0058   0.00147  0.00003     0.02 cor    0.89
  f    0.4123   0.0676   -0.0013  -0.0001  -0.00014 -0.00000    0.00
 sum  17.3698   3.9201    0.0235  -0.0070   0.00150  0.00003    -1.10 v+c   -0.22
 E_band         2.18011215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0011  -0.0005  -0.00000  0.00000    -2.52 s      3.24
  p    2.4586   0.7622   -0.0018  -0.0013   0.00015  0.00001     0.02 ns    -0.02
  d   18.2744   3.5870    0.0730  -0.0227  -0.00209  0.00036     0.18 cor    3.23
  f    0.3957   0.0645   -0.0013  -0.0001  -0.00013 -0.00000    0.00
 sum  21.3636   5.0126    0.0710  -0.0247  -0.00208  0.00036    -2.33 v+c    0.90
 E_band         2.82660348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6290    0.0008   0.0007  -0.00000 -0.00000     4.61 s     -8.61
  p    2.4309   0.7972   -0.0046   0.0006   0.00020 -0.00001    -0.02 ns     0.04
  d   20.7847   4.6055   -0.0719   0.0772   0.03668 -0.00090    -0.66 cor   -8.57
  f    0.3801   0.0616   -0.0010  -0.0001  -0.00012 -0.00000    0.00
 sum  23.8341   6.0932   -0.0767   0.0785   0.03676 -0.00091     3.93 v+c   -4.63
 E_band         3.47438085 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5461   9.0000             0.0047           -0.00008
 E_band         4.89135917 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985250201379822     
 <SCF>:   QEL    21.908018958706670     
 <SCF>:   QEL    23.001385316925099     
 <SCF>:   QEL    24.081834417777767     
 <SCF>:   QEL    12.997754889943172     
 <SCF>:   QEL    21.920076479892764     
 <SCF>:   QEL    23.012566430102826     
 <SCF>:   QEL    24.093225866043117     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98525  -0.01475  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00139   0.00139   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92008  -0.07992  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323   0.00000    2   0.00209  -0.00146

     total energy       -3090.29842769

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750650
 *******************************************************************************

     rms-error for type  1:  V =  4.8605D-04     B =  3.7229D-04
     rms-error for type  2:  V =  2.0768D-04     B =  1.2641D-03
     rms-error for type  3:  V =  3.4382D-04     B =  2.0087D-03
     rms-error for type  4:  V =  3.8632D-04     B =  9.4506D-04
     rms-error for type  5:  V =  6.7932D-04     B =  3.2710D-04
     rms-error for type  6:  V =  1.7919D-04     B =  1.2227D-03
     rms-error for type  7:  V =  1.9925D-04     B =  2.3650D-03
     rms-error for type  8:  V =  4.3004D-04     B =  1.0457D-03
     iter.  33     average:  V =  6.7932D-04     B =  2.3650D-03

     execution time for last iteration        11.208 sec


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


 *******************************************************************************
  33 ERR 0.679E-03 0.236E-02 EF  0.69791 -0.00000 D  33.546 M   0.0047  -0.0001
     ETOT      -3090.29842769    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394459     2     2    core     -
          Al     1  13   2  s  1/2      -6.755805     2     4    core     -
          Al     1  13   2  p  1/2      -3.998962
          Al     1  13   2  p  3/2      -3.966628     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633055     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144446     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700210
          Ti     2  22   2  p  3/2     -31.277214     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379671     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695183
          Ti     2  22   3  p  3/2      -1.647024     6    18    core     -

          V      3  23   1  s  1/2    -392.040369     2     2    core     -
          V      3  23   2  s  1/2     -42.996071     2     4    core     -
          V      3  23   2  p  1/2     -36.120383
          V      3  23   2  p  3/2     -35.600093     6    10    core     -
          V      3  23   3  s  1/2      -3.941628     2    12    core     -
          V      3  23   3  p  1/2      -2.085067
          V      3  23   3  p  3/2      -2.023591     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209523     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054782     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743000
          Cr     4  24   2  p  3/2     -40.109408     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493934     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463430
          Cr     4  24   3  p  3/2      -2.386696     6    18    core     -

          Al     5  13   1  s  1/2    -109.400934     2     2    core     -
          Al     5  13   2  s  1/2      -6.760608     2     4    core     -
          Al     5  13   2  p  1/2      -4.003820
          Al     5  13   2  p  3/2      -3.971478     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639617     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151576     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707278
          Ti     6  22   2  p  3/2     -31.284285     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385039     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700097
          Ti     6  22   3  p  3/2      -1.651892     6    18    core     -

          V      7  23   1  s  1/2    -392.046784     2     2    core     -
          V      7  23   2  s  1/2     -43.002638     2     4    core     -
          V      7  23   2  p  1/2     -36.126931
          V      7  23   2  p  3/2     -35.606641     6    10    core     -
          V      7  23   3  s  1/2      -3.946998     2    12    core     -
          V      7  23   3  p  1/2      -2.090123
          V      7  23   3  p  3/2      -2.028610     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213799     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058792     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747032
          Cr     8  24   2  p  3/2     -40.113437     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497429     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466749
          Cr     8  24   3  p  3/2      -2.389992     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39446097      -345272.828    -0.997
   1   1s1/2  1/2  -1   2    -109.39445636       345272.843     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75580815       -23341.932    -1.000
   1   2s1/2  1/2  -1   2      -6.75580210        23341.935     1.000
                                                      0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96663179        -3545.035    -1.000
   1   2p3/2 -1/2  -2   3      -3.96662923        -1181.913    -0.333
   1   2p1/2 -1/2   1   5      -3.99896037        -6006.899     0.333
   1   2p3/2  1/2  -2   3      -3.96662668         1181.445     0.333
   1   2p1/2  1/2   1   3      -3.99896292         6007.366    -0.333
   1   2p3/2  3/2  -2   2      -3.96662412         3545.037     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63305770     -1761354.728    -0.992
   2   1s1/2  1/2  -1   2    -355.63305320      1761354.761     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.14451719      -154128.954    -0.999
   2   2s1/2  1/2  -1   3     -38.14437540       154129.714     0.999
                                                      0.760    -0.000

   2   2p3/2 -3/2  -2  10     -31.27727120       -25846.164    -0.998
   2   2p3/2 -1/2  -2   3     -31.27723321        -8617.354    -0.333
   2   2p1/2 -1/2   1   5     -31.70019168       -45065.797     0.332
   2   2p3/2  1/2  -2   3     -31.27719523         8613.466     0.333
   2   2p1/2  1/2   1   3     -31.70022895        45069.556    -0.332
   2   2p3/2  3/2  -2   2     -31.27715725        25846.293     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37988246       -21234.415    -1.000
   2   3s1/2  1/2  -1   3      -3.37945936        21234.340     1.000
                                                     -0.075     0.000

   2   3p3/2 -3/2  -2  14      -1.64723430        -2969.422    -1.000
   2   3p3/2 -1/2  -2   4      -1.64709301         -997.192    -0.325
   2   3p1/2 -1/2   1   5      -1.69511326        -5184.919     0.325
   2   3p3/2  1/2  -2   3      -1.64695254          982.603     0.341
   2   3p1/2  1/2   1   3      -1.69525386         5199.519    -0.341
   2   3p3/2  3/2  -2   3      -1.64681288         2969.407     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.713
                                      (S)             0.718
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000369

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04037095     -2023733.124    -0.991
   3   1s1/2  1/2  -1   2    -392.04036691      2023733.241     0.991
                                                      0.116    -0.000

   3   2s1/2 -1/2  -1   7     -42.99645510      -180155.547    -0.998
   3   2s1/2  1/2  -1   3     -42.99568684       180159.790     0.998
                                                      4.243    -0.000

   3   2p3/2 -3/2  -2   9     -35.60039564       -30275.630    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019381       -10101.847    -0.332
   3   2p1/2 -1/2   1   5     -36.12028452       -53003.795     0.331
   3   2p3/2  1/2  -2   3     -35.59999212        10082.179     0.334
   3   2p1/2  1/2   1   3     -36.12048200        53022.737    -0.333
   3   2p3/2  3/2  -2   3     -35.59979060        30276.347     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.94262733       -25397.836    -1.000
   3   3s1/2  1/2  -1   3      -3.94062796        25396.485     1.000
                                                     -1.350     0.000

   3   3p3/2 -3/2  -2  14      -2.02456963        -3601.619    -1.000
   3   3p3/2 -1/2  -2   4      -2.02390321        -1234.219    -0.304
   3   3p1/2 -1/2   1   5      -2.08475389        -6292.034     0.304
   3   3p3/2  1/2  -2   4      -2.02325112         1169.747     0.361
   3   3p1/2  1/2   1   4      -2.08540794         6356.810    -0.361
   3   3p3/2  3/2  -2   3      -2.02261246         3601.308     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.993
                                      (S)             3.009
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000574

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20952535     -2312160.077    -0.990
   4   1s1/2  1/2  -1   2    -430.20952116      2312160.080     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05474410      -209109.291    -0.998
   4   2s1/2  1/2  -1   2     -48.05482047       209108.834     0.998
                                                     -0.457     0.000

   4   2p3/2 -3/2  -2   9     -40.10937876       -35186.563    -0.998
   4   2p3/2 -1/2  -2   4     -40.10939806       -11727.943    -0.333
   4   2p1/2 -1/2   1   5     -40.74300976       -61883.943     0.332
   4   2p3/2  1/2  -2   2     -40.10941737        11729.740     0.333
   4   2p1/2  1/2   1   2     -40.74299093        61882.224    -0.332
   4   2p3/2  3/2  -2   2     -40.10943668        35186.485     0.998
                                                      0.001     0.000

   4   3s1/2 -1/2  -1  11      -4.49385088       -29944.126    -1.000
   4   3s1/2  1/2  -1   3      -4.49401624        29944.451     1.000
                                                      0.326    -0.000

   4   3p3/2 -3/2  -2  14      -2.38661828        -4285.558    -1.000
   4   3p3/2 -1/2  -2   3      -2.38666989        -1426.101    -0.335
   4   3p1/2 -1/2   1   5      -2.46345647        -7566.796     0.335
   4   3p3/2  1/2  -2   3      -2.38672157         1430.978     0.331
   4   3p1/2  1/2   1   3      -2.46340431         7561.841    -0.331
   4   3p3/2  3/2  -2   3      -2.38677332         4285.635     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                     -0.127
                                      (S)            -0.127
  *********************************************************


          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    -109.40093385      -345273.813    -0.997
   5   1s1/2  1/2  -1   2    -109.40093440       345273.827     0.997
                                                      0.014    -0.000

   5   2s1/2 -1/2  -1  12      -6.76060797       -23345.466    -1.000
   5   2s1/2  1/2  -1   2      -6.76060715        23345.473     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97147848        -3545.881    -1.000
   5   2p3/2 -1/2  -2   3      -3.97147795        -1182.010    -0.333
   5   2p1/2 -1/2   1   5      -4.00381941        -6008.503     0.333
   5   2p3/2  1/2  -2   3      -3.97147741         1181.912     0.333
   5   2p1/2  1/2   1   3      -4.00381994         6008.600    -0.333
   5   2p3/2  3/2  -2   2      -3.97147687         3545.883     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63961987     -1761354.276    -0.992
   6   1s1/2  1/2  -1   2    -355.63961475      1761354.313     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15162974      -154128.787    -0.999
   6   2s1/2  1/2  -1   3     -38.15152275       154129.353     0.999
                                                      0.567    -0.000

   6   2p3/2 -3/2  -2  10     -31.28432822       -25846.035    -0.998
   6   2p3/2 -1/2  -2   3     -31.28429928        -8616.843    -0.333
   6   2p1/2 -1/2   1   5     -31.70726375       -45065.981     0.332
   6   2p3/2  1/2  -2   3     -31.28427034         8613.880     0.333
   6   2p1/2  1/2   1   3     -31.70729217        45068.848    -0.332
   6   2p3/2  3/2  -2   2     -31.28424141        25846.130     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38520073       -21244.051    -1.000
   6   3s1/2  1/2  -1   3      -3.38487694        21244.023     1.000
                                                     -0.029     0.000

   6   3p3/2 -3/2  -2  15      -1.65205493        -2971.633    -1.000
   6   3p3/2 -1/2  -2   4      -1.65194615         -996.220    -0.327
   6   3p1/2 -1/2   1   5      -1.70004319        -5190.419     0.327
   6   3p3/2  1/2  -2   3      -1.65183787          984.978     0.339
   6   3p1/2  1/2   1   3      -1.70015151         5201.659    -0.339
   6   3p3/2  3/2  -2   3      -1.65173006         2971.632     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.571
                                      (S)             0.575
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000315

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04678492     -2023733.232    -0.991
   7   1s1/2  1/2  -1   2    -392.04678212      2023733.330     0.991
                                                      0.099    -0.000

   7   2s1/2 -1/2  -1   7     -43.00295110      -180156.026    -0.998
   7   2s1/2  1/2  -1   3     -43.00232534       180159.491     0.998
                                                      3.465    -0.000

   7   2p3/2 -3/2  -2   9     -35.60688765       -30275.670    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672331       -10100.007    -0.332
   7   2p1/2 -1/2   1   5     -36.12685036       -53005.510     0.331
   7   2p3/2  1/2  -2   3     -35.60655907        10083.990     0.334
   7   2p1/2  1/2   1   3     -36.12701116        53020.934    -0.333
   7   2p3/2  3/2  -2   3     -35.60639493        30276.255     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94781276       -25405.141    -1.000
   7   3s1/2  1/2  -1   3      -3.94618373        25404.023     1.000
                                                     -1.117     0.000

   7   3p3/2 -3/2  -2  14      -2.02940800        -3603.389    -1.000
   7   3p3/2 -1/2  -2   4      -2.02886703        -1228.344    -0.310
   7   3p1/2 -1/2   1   5      -2.08986599        -6301.597     0.310
   7   3p3/2  1/2  -2   4      -2.02833552         1175.816     0.356
   7   3p1/2  1/2   1   4      -2.09039910         6354.374    -0.356
   7   3p3/2  3/2  -2   3      -2.02781298         3603.136     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.434
                                      (S)             2.446
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000458

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21379477     -2312161.013    -0.990
   8   1s1/2  1/2  -1   2    -430.21380235      2312160.689     0.990
                                                     -0.323     0.000

   8   2s1/2 -1/2  -1   7     -48.05776420      -209115.214    -0.998
   8   2s1/2  1/2  -1   3     -48.05981991       209103.745     0.998
                                                    -11.469     0.000

   8   2p3/2 -3/2  -2   9     -40.11263287       -35187.592    -0.998
   8   2p3/2 -1/2  -2   3     -40.11316836       -11703.995    -0.335
   8   2p1/2 -1/2   1   5     -40.74729523       -61907.154     0.334
   8   2p3/2  1/2  -2   3     -40.11370473        11753.941     0.330
   8   2p1/2  1/2   1   3     -40.74677077        61859.174    -0.329
   8   2p3/2  3/2  -2   3     -40.11424200        35185.655     0.998
                                                      0.029     0.000

   8   3s1/2 -1/2  -1  11      -4.49502269       -29945.745    -1.000
   8   3s1/2  1/2  -1   3      -4.49983447        29950.842     1.000
                                                      5.097    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765589        -4286.076    -1.000
   8   3p3/2 -1/2  -2   4      -2.38915094        -1361.888    -0.386
   8   3p1/2 -1/2   1   5      -2.46759353        -7633.688     0.386
   8   3p3/2  1/2  -2   4      -2.39070554         1508.929     0.277
   8   3p1/2  1/2   1   4      -2.46603158         7485.492    -0.277
   8   3p3/2  3/2  -2   3      -2.39232742         4287.231     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.666
                                      (S)            -6.695
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000472


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317883404
                  INT       -0.0317883404     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000301659
                  INT       -0.0000301659     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000006945
                  INT       -0.0000006945     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377048894
                  INT       -0.0377048894     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002192278
                  INT       -0.0002192278     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000144345
                  INT       -0.0000144345     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169460680
                  INT       -0.0169460680     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009322426
                  INT       -0.0009322426     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000274359
                  INT        0.0000274359     RAT   1.0000000000
 IT   4  charge   DNS        0.0039440491
                  INT        0.0039440491     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005617299
                  INT       -0.0005617299     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000114517
                  INT        0.0000114517     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321101721
                  INT       -0.0321101721     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000280793
                  INT       -0.0000280793     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000014988
                  INT       -0.0000014988     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432185449
                  INT       -0.0432185449     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002644993
                  INT       -0.0002644993     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000021847
                  INT        0.0000021847     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277935069
                  INT       -0.0277935069     RAT   1.0000000000
 IT   7  spin     DNS       -0.0004128866
                  INT       -0.0004128866     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000108131
                  INT        0.0000108131     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068657622
                  INT       -0.0068657622     RAT   1.0000000000
 IT   8  spin     DNS        0.0014675666
                  INT        0.0014675666     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000313997
                  INT       -0.0000313997     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002874415
 <SCF>:     TOTDOSEF    33.5446894699  TOTDOSEFX   33.5446894699

 <CHRDNS>:  TOTNOS       9.0002874415  DQ           0.0002874415
 <CHRDNS>:  TOTDOS      33.5446894699  TOTDOSX     33.5446894699


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00028744 els.
 E_F CORRECTION     -0.00000857
 NEW FERMI ENERGY    0.69790466


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0004  -0.0001  -0.00000  0.00000    -0.21 s      0.02
  p    1.7452   1.5386    0.0036  -0.0005   0.00015  0.00000     0.00 ns     0.00
  d    1.7655   0.3372    0.0010   0.0000  -0.00060 -0.00001    -0.00 cor    0.02
  f    0.3858   0.0603    0.0003   0.0001  -0.00017 -0.00000   -0.00
 sum   4.0821   2.9852    0.0053  -0.0005  -0.00062 -0.00001    -0.21 v+c   -0.20
 E_band         1.28329893 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610    0.0003  -0.0002  -0.00000  0.00000    -0.97 s      0.72
  p    2.7672   0.6822   -0.0048  -0.0005   0.00021 -0.00001    -0.00 ns    -0.01
  d   15.5630   2.5979   -0.0754  -0.0049   0.00590 -0.00003     0.01 cor    0.71
  f    0.4106   0.0670    0.0003   0.0001  -0.00017 -0.00000   -0.00
 sum  18.9627   3.9080   -0.0796  -0.0056   0.00595 -0.00004    -0.96 v+c   -0.25
 E_band         2.19479829 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0004  -0.0005  -0.00000  0.00000    -2.43 s      3.01
  p    2.6208   0.7461   -0.0022  -0.0010   0.00020 -0.00000     0.01 ns    -0.02
  d   18.6823   3.5886   -0.0242  -0.0236   0.00095  0.00039     0.19 cor    2.99
  f    0.3945   0.0638    0.0002   0.0000  -0.00017 -0.00000   -0.00
 sum  21.9152   5.0014   -0.0258  -0.0250   0.00099  0.00039    -2.23 v+c    0.76
 E_band         2.84359870 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343    0.0003  -0.0001  -0.00000  0.00000    -0.42 s     -0.13
  p    2.5795   0.7836   -0.0027  -0.0004   0.00022 -0.00001    -0.00 ns     0.00
  d   19.6020   4.6030   -0.0065  -0.0029   0.00424  0.00002     0.02 cor   -0.13
  f    0.3792   0.0609    0.0003   0.0001  -0.00016 -0.00000   -0.00
 sum  22.7798   6.0819   -0.0086  -0.0033   0.00430  0.00002    -0.40 v+c   -0.52
 E_band         3.48727418 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0009   0.0001  -0.00000 -0.00000     0.33 s      0.02
  p    1.7199   1.5402    0.0040  -0.0003   0.00002  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0036  -0.0004  -0.00008 -0.00001     0.00 cor    0.02
  f    0.3812   0.0612   -0.0008  -0.0001  -0.00005 -0.00000    0.00
 sum   4.2314   2.9977    0.0006  -0.0008  -0.00011 -0.00001     0.34 v+c    0.36
 E_band         1.27711144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2366   0.5574    0.0010  -0.0001  -0.00000  0.00000    -0.63 s      0.57
  p    2.5833   0.7005    0.0004  -0.0007   0.00008  0.00000     0.01 ns    -0.00
  d   14.1373   2.5945    0.0459  -0.0035   0.00011  0.00005     0.02 cor    0.57
  f    0.4123   0.0676   -0.0007  -0.0001  -0.00006 -0.00000    0.00
 sum  17.3695   3.9200    0.0466  -0.0045   0.00013  0.00005    -0.60 v+c   -0.03
 E_band         2.18007300 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0011  -0.0003  -0.00000  0.00000    -1.72 s      2.45
  p    2.4585   0.7622    0.0021  -0.0010   0.00006  0.00001     0.02 ns    -0.01
  d   18.2740   3.5870    0.0814  -0.0160  -0.00289  0.00028     0.13 cor    2.43
  f    0.3957   0.0645   -0.0008  -0.0001  -0.00006 -0.00000    0.00
 sum  21.3631   5.0126    0.0837  -0.0176  -0.00289  0.00028    -1.57 v+c    0.86
 E_band         2.82658224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6290    0.0008   0.0006  -0.00000 -0.00000     3.83 s     -6.70
  p    2.4309   0.7971   -0.0002   0.0005   0.00010 -0.00000    -0.01 ns     0.03
  d   20.7860   4.6056   -0.0443   0.0613   0.02787 -0.00069    -0.52 cor   -6.67
  f    0.3800   0.0616   -0.0006  -0.0001  -0.00005 -0.00000    0.00
 sum  23.8352   6.0932   -0.0442   0.0624   0.02792 -0.00070     3.31 v+c   -3.36
 E_band         3.47439256 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5447   9.0000             0.0011            0.00000
 E_band         4.89132140 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985249522002681     
 <SCF>:   QEL    21.907992187055701     
 <SCF>:   QEL    23.001423645360582     
 <SCF>:   QEL    24.081850696838767     
 <SCF>:   QEL    12.997739668447398     
 <SCF>:   QEL    21.920041664191466     
 <SCF>:   QEL    23.012591478304991     
 <SCF>:   QEL    24.093222373493521     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98525  -0.01475   0.00000    1  -0.00208   0.00146
       2   721  22  21.90799  -0.09201   0.00000    1  -0.00208   0.00146
       3   721  23  23.00142   0.00142  -0.00000    1  -0.00208   0.00146
       4   721  24  24.08185   0.08185  -0.00000    1  -0.00208   0.00146
       5   721  13  12.99774  -0.00226   0.00000    2   0.00208  -0.00146
       6   721  22  21.92004  -0.07996   0.00000    2   0.00208  -0.00146
       7   721  23  23.01259   0.01259   0.00000    2   0.00208  -0.00146
       8   721  24  24.09322   0.09322  -0.00000    2   0.00208  -0.00146

     total energy       -3090.29843082

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750647
 *******************************************************************************

     rms-error for type  1:  V =  2.5835D-04     B =  2.7169D-04
     rms-error for type  2:  V =  7.4686D-04     B =  1.0454D-03
     rms-error for type  3:  V =  1.3278D-04     B =  1.7631D-03
     rms-error for type  4:  V =  2.6084D-04     B =  4.9548D-04
     rms-error for type  5:  V =  7.7350D-05     B =  2.5718D-04
     rms-error for type  6:  V =  4.5840D-04     B =  9.4837D-04
     rms-error for type  7:  V =  3.8940D-04     B =  2.0595D-03
     rms-error for type  8:  V =  1.1181D-04     B =  6.7634D-04
     iter.  34     average:  V =  7.4686D-04     B =  2.0595D-03

     execution time for last iteration        11.209 sec


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


 *******************************************************************************
  34 ERR 0.747E-03 0.206E-02 EF  0.69790 -0.00001 D  33.545 M   0.0011   0.0000
     ETOT      -3090.29843082    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394381     2     2    core     -
          Al     1  13   2  s  1/2      -6.755747     2     4    core     -
          Al     1  13   2  p  1/2      -3.998908
          Al     1  13   2  p  3/2      -3.966575     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632789     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144365     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700108
          Ti     2  22   2  p  3/2     -31.277114     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379677     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695188
          Ti     2  22   3  p  3/2      -1.647029     6    18    core     -

          V      3  23   1  s  1/2    -392.040009     2     2    core     -
          V      3  23   2  s  1/2     -42.995925     2     4    core     -
          V      3  23   2  p  1/2     -36.120211
          V      3  23   2  p  3/2     -35.599923     6    10    core     -
          V      3  23   3  s  1/2      -3.941625     2    12    core     -
          V      3  23   3  p  1/2      -2.085065
          V      3  23   3  p  3/2      -2.023589     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208947     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054581     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742751
          Cr     4  24   2  p  3/2     -40.109162     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493934     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463428
          Cr     4  24   3  p  3/2      -2.386694     6    18    core     -

          Al     5  13   1  s  1/2    -109.400849     2     2    core     -
          Al     5  13   2  s  1/2      -6.760537     2     4    core     -
          Al     5  13   2  p  1/2      -4.003755
          Al     5  13   2  p  3/2      -3.971413     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639385     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151512     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707195
          Ti     6  22   2  p  3/2     -31.284203     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385045     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700102
          Ti     6  22   3  p  3/2      -1.651898     6    18    core     -

          V      7  23   1  s  1/2    -392.046468     2     2    core     -
          V      7  23   2  s  1/2     -43.002518     2     4    core     -
          V      7  23   2  p  1/2     -36.126787
          V      7  23   2  p  3/2     -35.606499     6    10    core     -
          V      7  23   3  s  1/2      -3.946997     2    12    core     -
          V      7  23   3  p  1/2      -2.090122
          V      7  23   3  p  3/2      -2.028610     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213266     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058624     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746818
          Cr     8  24   2  p  3/2     -40.113227     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497436     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466753
          Cr     8  24   3  p  3/2      -2.389995     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39438075      -345272.713    -0.997
   1   1s1/2  1/2  -1   2    -109.39438035       345272.719     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75574724       -23341.956    -1.000
   1   2s1/2  1/2  -1   2      -6.75574625        23341.957     1.000
                                                      0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96657543        -3545.038    -1.000
   1   2p3/2 -1/2  -2   3      -3.96657497        -1181.721    -0.333
   1   2p1/2 -1/2   1   5      -3.99890823        -6007.094     0.333
   1   2p3/2  1/2  -2   3      -3.96657452         1181.637     0.333
   1   2p1/2  1/2   1   3      -3.99890868         6007.178    -0.333
   1   2p3/2  3/2  -2   2      -3.96657406         3545.038     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63279132     -1761354.452    -0.992
   2   1s1/2  1/2  -1   2    -355.63278761      1761354.481     0.992
                                                      0.030    -0.000

   2   2s1/2 -1/2  -1   8     -38.14441660      -154128.713    -0.999
   2   2s1/2  1/2  -1   3     -38.14431366       154129.263     0.999
                                                      0.550    -0.000

   2   2p3/2 -3/2  -2  10     -31.27715510       -25846.104    -0.998
   2   2p3/2 -1/2  -2   3     -31.27712742        -8616.800    -0.333
   2   2p1/2 -1/2   1   5     -31.70009465       -45066.171     0.332
   2   2p3/2  1/2  -2   3     -31.27709975         8613.967     0.333
   2   2p1/2  1/2   1   3     -31.70012181        45068.910    -0.332
   2   2p3/2  3/2  -2   2     -31.27707209        25846.196     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37983098       -21234.413    -1.000
   2   3s1/2  1/2  -1   3      -3.37952358        21234.357     1.000
                                                     -0.056     0.000

   2   3p3/2 -3/2  -2  14      -1.64718184        -2969.421    -1.000
   2   3p3/2 -1/2  -2   4      -1.64707930         -995.156    -0.328
   2   3p1/2 -1/2   1   5      -1.69513718        -5186.959     0.327
   2   3p3/2  1/2  -2   3      -1.64697720          984.553     0.339
   2   3p1/2  1/2   1   3      -1.69523937         5197.570    -0.339
   2   3p3/2  3/2  -2   3      -1.64687553         2969.410     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.520
                                      (S)             0.523
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04001025     -2023732.805    -0.991
   3   1s1/2  1/2  -1   2    -392.04000757      2023732.906     0.991
                                                      0.100    -0.000

   3   2s1/2 -1/2  -1   7     -42.99625521      -180155.390    -0.998
   3   2s1/2  1/2  -1   3     -42.99559465       180159.044     0.998
                                                      3.653    -0.000

   3   2p3/2 -3/2  -2   9     -35.60018319       -30275.580    -0.998
   3   2p3/2 -1/2  -2   3     -35.60000975       -10100.427    -0.332
   3   2p1/2 -1/2   1   5     -36.12012654       -53004.958     0.331
   3   2p3/2  1/2  -2   3     -35.59983643        10083.524     0.334
   3   2p1/2  1/2   1   3     -36.12029625        53021.236    -0.333
   3   2p3/2  3/2  -2   3     -35.59966322        30276.197     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.94248398       -25397.654    -1.000
   3   3s1/2  1/2  -1   3      -3.94076558        25396.482     1.000
                                                     -1.173     0.000

   3   3p3/2 -3/2  -2  14      -2.02442973        -3601.579    -1.000
   3   3p3/2 -1/2  -2   4      -2.02385885        -1229.280    -0.309
   3   3p1/2 -1/2   1   5      -2.08479378        -6296.952     0.308
   3   3p3/2  1/2  -2   4      -2.02329849         1173.891     0.357
   3   3p1/2  1/2   1   4      -2.08535583         6352.606    -0.357
   3   3p3/2  3/2  -2   3      -2.02274810         3601.309     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.567
                                      (S)             2.581
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000491

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20894960     -2312159.503    -0.990
   4   1s1/2  1/2  -1   2    -430.20894533      2312159.577     0.990
                                                      0.074    -0.000

   4   2s1/2 -1/2  -1   7     -48.05477017      -209107.204    -0.998
   4   2s1/2  1/2  -1   3     -48.05439179       209109.304     0.998
                                                      2.100    -0.000

   4   2p3/2 -3/2  -2   9     -40.10931116       -35186.166    -0.998
   4   2p3/2 -1/2  -2   3     -40.10921199       -11733.400    -0.332
   4   2p1/2 -1/2   1   5     -40.74270298       -61878.328     0.331
   4   2p3/2  1/2  -2   3     -40.10911286        11724.168     0.333
   4   2p1/2  1/2   1   3     -40.74279994        61887.200    -0.332
   4   2p3/2  3/2  -2   3     -40.10901376        35186.520     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49438056       -29944.712    -1.000
   4   3s1/2  1/2  -1   3      -4.49348716        29943.825     1.000
                                                     -0.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38712889        -4285.689    -1.000
   4   3p3/2 -1/2  -2   4      -2.38683661        -1442.432    -0.323
   4   3p1/2 -1/2   1   5      -2.46328470        -7550.315     0.323
   4   3p3/2  1/2  -2   3      -2.38654654         1415.082     0.343
   4   3p1/2  1/2   1   3      -2.46357602         7577.861    -0.343
   4   3p3/2  3/2  -2   3      -2.38625866         4285.493     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.282
                                      (S)             1.287
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000107

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40084628      -345273.701    -0.997
   5   1s1/2  1/2  -1   2    -109.40085124       345273.707     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76053499       -23345.492    -1.000
   5   2s1/2  1/2  -1   2      -6.76053939        23345.498     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97141049        -3545.885    -1.000
   5   2p3/2 -1/2  -2   3      -3.97141210        -1181.814    -0.333
   5   2p1/2 -1/2   1   5      -4.00375574        -6008.704     0.333
   5   2p3/2  1/2  -2   3      -3.97141371         1182.109     0.333
   5   2p1/2  1/2   1   3      -4.00375412         6008.408    -0.333
   5   2p3/2  3/2  -2   2      -3.97141533         3545.885     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    -355.63938748     -1761354.018    -0.992
   6   1s1/2  1/2  -1   2    -355.63938284      1761354.051     0.992
                                                      0.033    -0.000

   6   2s1/2 -1/2  -1   8     -38.15154320      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.15148050       154128.923     0.999
                                                      0.325    -0.000

   6   2p3/2 -3/2  -2  10     -31.28422887       -25845.985    -0.998
   6   2p3/2 -1/2  -2   3     -31.28421164        -8616.219    -0.333
   6   2p1/2 -1/2   1   5     -31.70718641       -45066.438     0.332
   6   2p3/2  1/2  -2   3     -31.28419441         8614.455     0.333
   6   2p1/2  1/2   1   3     -31.70720334        45068.148    -0.332
   6   2p3/2  3/2  -2   2     -31.28417719        25846.039     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38514154       -21244.064    -1.000
   6   3s1/2  1/2  -1   3      -3.38494916        21244.063     1.000
                                                     -0.002    -0.000

   6   3p3/2 -3/2  -2  15      -1.65199487        -2971.634    -1.000
   6   3p3/2 -1/2  -2   4      -1.65192988         -993.929    -0.330
   6   3p1/2 -1/2   1   5      -1.70006985        -5192.721     0.329
   6   3p3/2  1/2  -2   3      -1.65186507          987.201     0.337
   6   3p1/2  1/2   1   3      -1.70013465         5199.441    -0.337
   6   3p3/2  3/2  -2   3      -1.65180043         2971.640     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.354
                                      (S)             0.357
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000215

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04646847     -2023732.935    -0.991
   7   1s1/2  1/2  -1   2    -392.04646688      2023733.014     0.991
                                                      0.079    -0.000

   7   2s1/2 -1/2  -1   7     -43.00275965      -180156.010    -0.998
   7   2s1/2  1/2  -1   3     -43.00227599       180158.695     0.998
                                                      2.684    -0.000

   7   2p3/2 -3/2  -2   9     -35.60668973       -30275.646    -0.998
   7   2p3/2 -1/2  -2   3     -35.60656277       -10098.152    -0.332
   7   2p1/2 -1/2   1   5     -36.12672496       -53007.112     0.331
   7   2p3/2  1/2  -2   3     -35.60643587        10085.777     0.333
   7   2p1/2  1/2   1   3     -36.12684920        53019.028    -0.332
   7   2p3/2  3/2  -2   3     -35.60630904        30276.099     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.94762714       -25404.968    -1.000
   7   3s1/2  1/2  -1   3      -3.94636773        25404.093     1.000
                                                     -0.875     0.000

   7   3p3/2 -3/2  -2  14      -2.02922626        -3603.350    -1.000
   7   3p3/2 -1/2  -2   4      -2.02880972        -1221.978    -0.315
   7   3p1/2 -1/2   1   5      -2.08992182        -6307.967     0.315
   7   3p3/2  1/2  -2   3      -2.02839879         1181.376     0.351
   7   3p1/2  1/2   1   3      -2.09033398         6348.762    -0.351
   7   3p3/2  3/2  -2   3      -2.02799326         3603.153     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.878
                                      (S)             1.888
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000357

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21326231     -2312160.450    -0.990
   8   1s1/2  1/2  -1   2    -430.21326975      2312160.193     0.990
                                                     -0.257     0.000

   8   2s1/2 -1/2  -1   7     -48.05780789      -209113.248    -0.998
   8   2s1/2  1/2  -1   3     -48.05943952       209104.162     0.998
                                                     -9.086     0.000

   8   2p3/2 -3/2  -2   9     -40.11258777       -35187.216    -0.998
   8   2p3/2 -1/2  -2   3     -40.11301312       -11709.045    -0.334
   8   2p1/2 -1/2   1   5     -40.74702659       -61901.945     0.333
   8   2p3/2  1/2  -2   3     -40.11343903        11748.705     0.331
   8   2p1/2  1/2   1   3     -40.74661012        61863.842    -0.330
   8   2p3/2  3/2  -2   3     -40.11386550        35185.681     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.49552391       -29946.362    -1.000
   8   3s1/2  1/2  -1   3      -4.49934821        29950.330     1.000
                                                      3.968    -0.000

   8   3p3/2 -3/2  -2  14      -2.38813776        -4286.213    -1.000
   8   3p3/2 -1/2  -2   4      -2.38933669        -1374.581    -0.375
   8   3p1/2 -1/2   1   5      -2.46741448        -7620.885     0.375
   8   3p3/2  1/2  -2   4      -2.39057378         1491.453     0.289
   8   3p1/2  1/2   1   4      -2.46617165         7503.114    -0.289
   8   3p3/2  3/2  -2   3      -2.39185294         4287.113     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.351
                                      (S)            -5.375
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000380


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317878426
                  INT       -0.0317878426     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000182928
                  INT       -0.0000182928     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000006317
                  INT       -0.0000006317     RAT   0.9999999999
 IT   2  charge   DNS       -0.0377053481
                  INT       -0.0377053481     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001444001
                  INT       -0.0001444001     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000097037
                  INT       -0.0000097037     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169436896
                  INT       -0.0169436896     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007807279
                  INT       -0.0007807279     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000277968
                  INT        0.0000277968     RAT   1.0000000000
 IT   4  charge   DNS        0.0039456968
                  INT        0.0039456968     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006749136
                  INT       -0.0006749136     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000119581
                  INT        0.0000119581     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321094633
                  INT       -0.0321094633     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000172407
                  INT       -0.0000172407     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000012176
                  INT       -0.0000012176     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432215294
                  INT       -0.0432215294     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001893947
                  INT       -0.0001893947     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000063829
                  INT        0.0000063829     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277941292
                  INT       -0.0277941292     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002220546
                  INT       -0.0002220546     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000090532
                  INT        0.0000090532     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068621284
                  INT       -0.0068621284     RAT   1.0000000000
 IT   8  spin     DNS        0.0013403084
                  INT        0.0013403084     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000259115
                  INT       -0.0000259115     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001302527
 <SCF>:     TOTDOSEF    33.5467746662  TOTDOSEFX   33.5467746662

 <CHRDNS>:  TOTNOS       9.0001302527  DQ           0.0001302527
 <CHRDNS>:  TOTDOS      33.5467746662  TOTDOSX     33.5467746662


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00013025 els.
 E_F CORRECTION     -0.00000388
 NEW FERMI ENERGY    0.69790077


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0003  -0.0001  -0.00000  0.00000    -0.12 s      0.01
  p    1.7453   1.5386    0.0039  -0.0003   0.00011 -0.00000     0.00 ns     0.00
  d    1.7655   0.3372    0.0018   0.0000  -0.00042 -0.00001    -0.00 cor    0.01
  f    0.3858   0.0603    0.0006   0.0001  -0.00012 -0.00000   -0.00
 sum   4.0823   2.9852    0.0065  -0.0002  -0.00043 -0.00001    -0.12 v+c   -0.12
 E_band         1.28328858 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610    0.0002  -0.0001  -0.00000  0.00000    -0.62 s      0.52
  p    2.7675   0.6822   -0.0014  -0.0004   0.00015 -0.00000    -0.00 ns    -0.00
  d   15.5638   2.5979   -0.0670  -0.0035   0.00502 -0.00002     0.01 cor    0.52
  f    0.4107   0.0670    0.0006   0.0001  -0.00012 -0.00000   -0.00
 sum  18.9638   3.9080   -0.0676  -0.0040   0.00504 -0.00003    -0.62 v+c   -0.10
 E_band         2.19479994 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0003  -0.0004  -0.00000  0.00000    -1.95 s      2.58
  p    2.6211   0.7461    0.0007  -0.0008   0.00014 -0.00000     0.01 ns    -0.01
  d   18.6831   3.5886   -0.0272  -0.0200   0.00033  0.00035     0.17 cor    2.57
  f    0.3945   0.0638    0.0006   0.0000  -0.00012 -0.00000   -0.00
 sum  21.9164   5.0015   -0.0256  -0.0211   0.00034  0.00035    -1.77 v+c    0.79
 E_band         2.84360786 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343    0.0002  -0.0002  -0.00000  0.00000    -1.02 s      1.29
  p    2.5798   0.7836    0.0006  -0.0005   0.00015 -0.00000     0.00 ns    -0.01
  d   19.6020   4.6030    0.0298  -0.0142  -0.00211  0.00015     0.12 cor    1.28
  f    0.3793   0.0609    0.0006   0.0001  -0.00011 -0.00000   -0.00
 sum  22.7801   6.0818    0.0312  -0.0149  -0.00208  0.00015    -0.90 v+c    0.38
 E_band         3.48724706 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0008   0.0001  -0.00000 -0.00000     0.45 s      0.01
  p    1.7201   1.5402    0.0042  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0024  -0.0004   0.00014 -0.00001     0.00 cor    0.01
  f    0.3812   0.0612   -0.0004  -0.0001  -0.00000 -0.00000    0.00
 sum   4.2316   2.9977    0.0021  -0.0005   0.00011 -0.00001     0.46 v+c    0.47
 E_band         1.27710093 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0010  -0.0001  -0.00000  0.00000    -0.28 s      0.36
  p    2.5836   0.7005    0.0036  -0.0006   0.00002  0.00000     0.01 ns    -0.00
  d   14.1380   2.5946    0.0581  -0.0020  -0.00082  0.00006     0.02 cor    0.35
  f    0.4123   0.0676   -0.0004  -0.0002  -0.00001 -0.00000    0.00
 sum  17.3705   3.9200    0.0623  -0.0028  -0.00081  0.00006    -0.25 v+c    0.10
 E_band         2.18006459 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0010  -0.0002  -0.00000  0.00000    -1.16 s      1.89
  p    2.4587   0.7622    0.0047  -0.0008  -0.00000  0.00001     0.02 ns    -0.01
  d   18.2751   3.5871    0.0869  -0.0114  -0.00342  0.00022     0.10 cor    1.88
  f    0.3957   0.0645   -0.0005  -0.0002  -0.00001 -0.00000    0.00
 sum  21.3645   5.0126    0.0922  -0.0126  -0.00343  0.00022    -1.04 v+c    0.84
 E_band         2.82657792 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0008   0.0005  -0.00000 -0.00000     3.29 s     -5.37
  p    2.4312   0.7971    0.0028   0.0004   0.00003 -0.00000    -0.01 ns     0.02
  d   20.7888   4.6056   -0.0253   0.0504   0.02178 -0.00055    -0.42 cor   -5.35
  f    0.3800   0.0616   -0.0003  -0.0001  -0.00000 -0.00000    0.00
 sum  23.8384   6.0932   -0.0220   0.0512   0.02182 -0.00056     2.87 v+c   -2.48
 E_band         3.47439351 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5468   9.0000            -0.0014            0.00005
 E_band         4.89130843 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985247082731350     
 <SCF>:   QEL    21.908002157270698     
 <SCF>:   QEL    23.001459476494109     
 <SCF>:   QEL    24.081822253906648     
 <SCF>:   QEL    12.997738658915587     
 <SCF>:   QEL    21.920043376370298     
 <SCF>:   QEL    23.012609197094594     
 <SCF>:   QEL    24.093191512013782     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98525  -0.01475   0.00000    1  -0.00208   0.00146
       2   721  22  21.90800  -0.09200   0.00000    1  -0.00208   0.00146
       3   721  23  23.00146   0.00146  -0.00000    1  -0.00208   0.00146
       4   721  24  24.08182   0.08182   0.00000    1  -0.00208   0.00146
       5   721  13  12.99774  -0.00226   0.00000    2   0.00208  -0.00146
       6   721  22  21.92004  -0.07996   0.00000    2   0.00208  -0.00146
       7   721  23  23.01261   0.01261  -0.00000    2   0.00208  -0.00146
       8   721  24  24.09319   0.09319  -0.00000    2   0.00208  -0.00146

     total energy       -3090.29843202

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750646
 *******************************************************************************

     rms-error for type  1:  V =  5.6853D-04     B =  2.1610D-04
     rms-error for type  2:  V =  8.1973D-04     B =  8.9108D-04
     rms-error for type  3:  V =  5.4405D-04     B =  1.5840D-03
     rms-error for type  4:  V =  3.0618D-04     B =  2.3467D-04
     rms-error for type  5:  V =  5.1375D-04     B =  2.2328D-04
     rms-error for type  6:  V =  4.8834D-04     B =  7.6145D-04
     rms-error for type  7:  V =  6.6397D-04     B =  1.8378D-03
     rms-error for type  8:  V =  4.9121D-04     B =  4.1831D-04
     iter.  35     average:  V =  8.1973D-04     B =  1.8378D-03

     execution time for last iteration        11.206 sec


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


 *******************************************************************************
  35 ERR 0.820E-03 0.184E-02 EF  0.69790 -0.00000 D  33.547 M  -0.0014   0.0001
     ETOT      -3090.29843202    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394396     2     2    core     -
          Al     1  13   2  s  1/2      -6.755757     2     4    core     -
          Al     1  13   2  p  1/2      -3.998918
          Al     1  13   2  p  3/2      -3.966584     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632868     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144384     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700134
          Ti     2  22   2  p  3/2     -31.277139     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379673     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695184
          Ti     2  22   3  p  3/2      -1.647025     6    18    core     -

          V      3  23   1  s  1/2    -392.040136     2     2    core     -
          V      3  23   2  s  1/2     -42.995977     2     4    core     -
          V      3  23   2  p  1/2     -36.120273
          V      3  23   2  p  3/2     -35.599984     6    10    core     -
          V      3  23   3  s  1/2      -3.941626     2    12    core     -
          V      3  23   3  p  1/2      -2.085065
          V      3  23   3  p  3/2      -2.023590     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209139     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054648     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742834
          Cr     4  24   2  p  3/2     -40.109244     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493933     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463428
          Cr     4  24   3  p  3/2      -2.386693     6    18    core     -

          Al     5  13   1  s  1/2    -109.400869     2     2    core     -
          Al     5  13   2  s  1/2      -6.760553     2     4    core     -
          Al     5  13   2  p  1/2      -4.003769
          Al     5  13   2  p  3/2      -3.971427     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639454     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151528     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707216
          Ti     6  22   2  p  3/2     -31.284224     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385042     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700099
          Ti     6  22   3  p  3/2      -1.651895     6    18    core     -

          V      7  23   1  s  1/2    -392.046578     2     2    core     -
          V      7  23   2  s  1/2     -43.002561     2     4    core     -
          V      7  23   2  p  1/2     -36.126838
          V      7  23   2  p  3/2     -35.606550     6    10    core     -
          V      7  23   3  s  1/2      -3.946998     2    12    core     -
          V      7  23   3  p  1/2      -2.090123
          V      7  23   3  p  3/2      -2.028610     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213437     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058677     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746886
          Cr     8  24   2  p  3/2     -40.113294     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497433     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466751
          Cr     8  24   3  p  3/2      -2.389993     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39439651      -345272.740    -0.997
   1   1s1/2  1/2  -1   2    -109.39439536       345272.747     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75575823       -23341.951    -1.000
   1   2s1/2  1/2  -1   2      -6.75575637        23341.952     1.000
                                                      0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96658538        -3545.037    -1.000
   1   2p3/2 -1/2  -2   4      -3.96658456        -1181.754    -0.333
   1   2p1/2 -1/2   1   5      -3.99891745        -6007.061     0.333
   1   2p3/2  1/2  -2   3      -3.96658375         1181.604     0.333
   1   2p1/2  1/2   1   3      -3.99891827         6007.209    -0.333
   1   2p3/2  3/2  -2   2      -3.96658293         3545.038     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63286944     -1761354.539    -0.992
   2   1s1/2  1/2  -1   2    -355.63286571      1761354.569     0.992
                                                      0.029    -0.000

   2   2s1/2 -1/2  -1   8     -38.14443746      -154128.809    -0.999
   2   2s1/2  1/2  -1   3     -38.14433069       154129.380     0.999
                                                      0.571    -0.000

   2   2p3/2 -3/2  -2  10     -31.27718177       -25846.126    -0.998
   2   2p3/2 -1/2  -2   3     -31.27715309        -8616.860    -0.333
   2   2p1/2 -1/2   1   5     -31.70011978       -45066.164     0.332
   2   2p3/2  1/2  -2   3     -31.27712441         8613.924     0.333
   2   2p1/2  1/2   1   3     -31.70014792        45069.002    -0.332
   2   2p3/2  3/2  -2   2     -31.27709574        25846.223     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37983200       -21234.402    -1.000
   2   3s1/2  1/2  -1   3      -3.37951331        21234.344     1.000
                                                     -0.058     0.000

   2   3p3/2 -3/2  -2  14      -1.64718362        -2969.419    -1.000
   2   3p3/2 -1/2  -2   4      -1.64707732         -995.352    -0.327
   2   3p1/2 -1/2   1   5      -1.69513149        -5186.757     0.327
   2   3p3/2  1/2  -2   3      -1.64697149          984.362     0.339
   2   3p1/2  1/2   1   3      -1.69523741         5197.756    -0.339
   2   3p3/2  3/2  -2   3      -1.64686612         2969.407     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.538
                                      (S)             0.542
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000281

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04013761     -2023732.915    -0.991
   3   1s1/2  1/2  -1   2    -392.04013478      2023733.016     0.991
                                                      0.101    -0.000

   3   2s1/2 -1/2  -1   7     -42.99631102      -180155.528    -0.998
   3   2s1/2  1/2  -1   3     -42.99564388       180159.217     0.998
                                                      3.689    -0.000

   3   2p3/2 -3/2  -2   9     -35.60024674       -30275.612    -0.998
   3   2p3/2 -1/2  -2   3     -35.60007156       -10100.523    -0.332
   3   2p1/2 -1/2   1   5     -36.12018730       -53004.937     0.331
   3   2p3/2  1/2  -2   3     -35.59989650        10083.451     0.334
   3   2p1/2  1/2   1   3     -36.12035871        53021.378    -0.333
   3   2p3/2  3/2  -2   3     -35.59972155        30276.235     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.94249384       -25397.703    -1.000
   3   3s1/2  1/2  -1   3      -3.94075822        25396.521     1.000
                                                     -1.182     0.000

   3   3p3/2 -3/2  -2  14      -2.02443895        -3601.589    -1.000
   3   3p3/2 -1/2  -2   4      -2.02386222        -1229.584    -0.308
   3   3p1/2 -1/2   1   5      -2.08479209        -6296.666     0.308
   3   3p3/2  1/2  -2   4      -2.02329623         1173.637     0.357
   3   3p1/2  1/2   1   4      -2.08535979         6352.879    -0.357
   3   3p3/2  3/2  -2   3      -2.02274041         3601.317     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.594
                                      (S)             2.607
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000496

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20914065     -2312159.689    -0.990
   4   1s1/2  1/2  -1   2    -430.20913636      2312159.753     0.990
                                                      0.065    -0.000

   4   2s1/2 -1/2  -1   7     -48.05480602      -209107.640    -0.998
   4   2s1/2  1/2  -1   3     -48.05448907       209109.393     0.998
                                                      1.753    -0.000

   4   2p3/2 -3/2  -2   9     -40.10936821       -35186.255    -0.998
   4   2p3/2 -1/2  -2   3     -40.10928505       -11732.674    -0.332
   4   2p1/2 -1/2   1   5     -40.74279304       -61879.147     0.331
   4   2p3/2  1/2  -2   3     -40.10920192        11724.932     0.333
   4   2p1/2  1/2   1   3     -40.74287437        61886.590    -0.332
   4   2p3/2  3/2  -2   3     -40.10911880        35186.550     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49430797       -29944.648    -1.000
   4   3s1/2  1/2  -1   3      -4.49355749        29943.928     1.000
                                                     -0.720     0.000

   4   3p3/2 -3/2  -2  14      -2.38705923        -4285.674    -1.000
   4   3p3/2 -1/2  -2   4      -2.38681371        -1440.193    -0.325
   4   3p1/2 -1/2   1   5      -2.46330682        -7552.582     0.324
   4   3p3/2  1/2  -2   3      -2.38656975         1417.192     0.342
   4   3p1/2  1/2   1   3      -2.46355180         7575.742    -0.341
   4   3p3/2  3/2  -2   3      -2.38632734         4285.516     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.093
                                      (S)             1.098
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000093

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40086685      -345273.728    -0.997
   5   1s1/2  1/2  -1   2    -109.40087103       345273.735     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76055104       -23345.488    -1.000
   5   2s1/2  1/2  -1   2      -6.76055454        23345.494     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97142544        -3545.884    -1.000
   5   2p3/2 -1/2  -2   4      -3.97142669        -1181.847    -0.333
   5   2p1/2 -1/2   1   5      -4.00376995        -6008.671     0.333
   5   2p3/2  1/2  -2   3      -3.97142793         1182.076     0.333
   5   2p1/2  1/2   1   3      -4.00376870         6008.441    -0.333
   5   2p3/2  3/2  -2   2      -3.97142918         3545.885     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    -355.63945624     -1761354.098    -0.992
   6   1s1/2  1/2  -1   2    -355.63945160      1761354.131     0.992
                                                      0.033    -0.000

   6   2s1/2 -1/2  -1   8     -38.15156138      -154128.679    -0.999
   6   2s1/2  1/2  -1   3     -38.15149370       154129.031     0.999
                                                      0.353    -0.000

   6   2p3/2 -3/2  -2  10     -31.28425203       -25846.004    -0.998
   6   2p3/2 -1/2  -2   3     -31.28423349        -8616.294    -0.333
   6   2p1/2 -1/2   1   5     -31.70720737       -45066.412     0.332
   6   2p3/2  1/2  -2   3     -31.28421496         8614.396     0.333
   6   2p1/2  1/2   1   3     -31.70722558        45068.250    -0.332
   6   2p3/2  3/2  -2   2     -31.28419643        25846.063     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38514506       -21244.053    -1.000
   6   3s1/2  1/2  -1   3      -3.38493805        21244.048     1.000
                                                     -0.005    -0.000

   6   3p3/2 -3/2  -2  15      -1.65199900        -2971.632    -1.000
   6   3p3/2 -1/2  -2   4      -1.65192916         -994.182    -0.329
   6   3p1/2 -1/2   1   5      -1.70006432        -5192.463     0.329
   6   3p3/2  1/2  -2   3      -1.65185953          986.953     0.337
   6   3p1/2  1/2   1   3      -1.70013395         5199.685    -0.337
   6   3p3/2  3/2  -2   3      -1.65179009         2971.637     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.378
                                      (S)             0.380
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000225

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04657880     -2023733.036    -0.991
   7   1s1/2  1/2  -1   2    -392.04657705      2023733.116     0.991
                                                      0.080    -0.000

   7   2s1/2 -1/2  -1   7     -43.00280759      -180156.122    -0.998
   7   2s1/2  1/2  -1   3     -43.00231458       180158.857     0.998
                                                      2.735    -0.000

   7   2p3/2 -3/2  -2   9     -35.60674414       -30275.673    -0.998
   7   2p3/2 -1/2  -2   3     -35.60661472       -10098.282    -0.332
   7   2p1/2 -1/2   1   5     -36.12677507       -53007.050     0.331
   7   2p3/2  1/2  -2   3     -35.60648536        10085.667     0.333
   7   2p1/2  1/2   1   3     -36.12690172        53019.197    -0.332
   7   2p3/2  3/2  -2   3     -35.60635606        30276.134     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.94763983       -25405.006    -1.000
   7   3s1/2  1/2  -1   3      -3.94635609        25404.116     1.000
                                                     -0.890     0.000

   7   3p3/2 -3/2  -2  14      -2.02923842        -3603.358    -1.000
   7   3p3/2 -1/2  -2   4      -2.02881370        -1222.396    -0.315
   7   3p1/2 -1/2   1   5      -2.08991839        -6307.561     0.315
   7   3p3/2  1/2  -2   3      -2.02839483         1181.009     0.351
   7   3p1/2  1/2   1   3      -2.09033853         6349.145    -0.351
   7   3p3/2  3/2  -2   3      -2.02798156         3603.157     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.915
                                      (S)             1.925
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000363

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21343379     -2312160.628    -0.990
   8   1s1/2  1/2  -1   2    -430.21344118      2312160.363     0.990
                                                     -0.265     0.000

   8   2s1/2 -1/2  -1   7     -48.05783442      -209113.643    -0.998
   8   2s1/2  1/2  -1   3     -48.05951961       209104.255     0.998
                                                     -9.388     0.000

   8   2p3/2 -3/2  -2   9     -40.11263379       -35187.297    -0.998
   8   2p3/2 -1/2  -2   3     -40.11307304       -11708.418    -0.334
   8   2p1/2 -1/2   1   5     -40.74710150       -61902.661     0.333
   8   2p3/2  1/2  -2   3     -40.11351289        11749.377     0.331
   8   2p1/2  1/2   1   3     -40.74667140        61863.313    -0.330
   8   2p3/2  3/2  -2   3     -40.11395334        35185.711     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49545847       -29946.282    -1.000
   8   3s1/2  1/2  -1   3      -4.49940736        29950.396     1.000
                                                      4.114    -0.000

   8   3p3/2 -3/2  -2  14      -2.38807546        -4286.195    -1.000
   8   3p3/2 -1/2  -2   4      -2.38931200        -1372.952    -0.377
   8   3p1/2 -1/2   1   5      -2.46743524        -7622.528     0.376
   8   3p3/2  1/2  -2   4      -2.39058916         1493.625     0.288
   8   3p1/2  1/2   1   4      -2.46615214         7500.923    -0.287
   8   3p3/2  3/2  -2   3      -2.39191122         4287.128     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.515
                                      (S)            -5.539
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000392


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317872849
                  INT       -0.0317872849     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000199555
                  INT       -0.0000199555     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000006213
                  INT       -0.0000006213     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377090687
                  INT       -0.0377090687     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001520195
                  INT       -0.0001520195     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000104860
                  INT       -0.0000104860     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169463652
                  INT       -0.0169463652     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007956650
                  INT       -0.0007956650     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000273987
                  INT        0.0000273987     RAT   1.0000000000
 IT   4  charge   DNS        0.0039465362
                  INT        0.0039465362     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006606707
                  INT       -0.0006606707     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000117780
                  INT        0.0000117780     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321091398
                  INT       -0.0321091398     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000186611
                  INT       -0.0000186611     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000012365
                  INT       -0.0000012365     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432228835
                  INT       -0.0432228835     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001982985
                  INT       -0.0001982985     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000057220
                  INT        0.0000057220     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277949417
                  INT       -0.0277949417     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002427697
                  INT       -0.0002427697     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000089141
                  INT        0.0000089141     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068614193
                  INT       -0.0068614193     RAT   1.0000000000
 IT   8  spin     DNS        0.0013526201
                  INT        0.0013526201     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000267029
                  INT       -0.0000267029     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999340844
 <SCF>:     TOTDOSEF    33.5484057517  TOTDOSEFX   33.5484057517

 <CHRDNS>:  TOTNOS       8.9999340844  DQ          -0.0000659156
 <CHRDNS>:  TOTDOS      33.5484057517  TOTDOSX     33.5484057517


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00006592 els.
 E_F CORRECTION      0.00000196
 NEW FERMI ENERGY    0.69790274


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0003  -0.0001  -0.00000  0.00000    -0.14 s      0.01
  p    1.7455   1.5386    0.0037  -0.0003   0.00011 -0.00000     0.00 ns     0.00
  d    1.7655   0.3372    0.0017   0.0000  -0.00044 -0.00001    -0.00 cor    0.01
  f    0.3858   0.0603    0.0006   0.0001  -0.00013 -0.00000   -0.00
 sum   4.0824   2.9852    0.0062  -0.0003  -0.00046 -0.00001    -0.14 v+c   -0.13
 E_band         1.28329427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2219   0.5610    0.0002  -0.0001  -0.00000  0.00000    -0.67 s      0.54
  p    2.7677   0.6822   -0.0020  -0.0004   0.00015 -0.00000    -0.00 ns    -0.00
  d   15.5642   2.5979   -0.0684  -0.0037   0.00511 -0.00002     0.01 cor    0.54
  f    0.4107   0.0670    0.0006   0.0001  -0.00013 -0.00000   -0.00
 sum  18.9644   3.9080   -0.0696  -0.0041   0.00514 -0.00003    -0.66 v+c   -0.13
 E_band         2.19480604 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0003  -0.0004  -0.00000  0.00000    -1.99 s      2.61
  p    2.6213   0.7461    0.0002  -0.0008   0.00014 -0.00000     0.01 ns    -0.01
  d   18.6843   3.5886   -0.0276  -0.0203   0.00046  0.00035     0.17 cor    2.59
  f    0.3945   0.0638    0.0005   0.0001  -0.00013 -0.00000   -0.00
 sum  21.9178   5.0014   -0.0266  -0.0214   0.00047  0.00035    -1.82 v+c    0.77
 E_band         2.84361021 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343    0.0002  -0.0002  -0.00000  0.00000    -0.95 s      1.10
  p    2.5800   0.7836    0.0000  -0.0005   0.00016 -0.00000     0.00 ns    -0.00
  d   19.6033   4.6030    0.0244  -0.0127  -0.00127  0.00014     0.11 cor    1.09
  f    0.3793   0.0609    0.0006   0.0001  -0.00012 -0.00000   -0.00
 sum  22.7817   6.0818    0.0252  -0.0133  -0.00123  0.00013    -0.84 v+c    0.25
 E_band         3.48725592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0008   0.0001  -0.00000 -0.00000     0.43 s      0.01
  p    1.7202   1.5402    0.0041  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0026  -0.0004   0.00011 -0.00001     0.00 cor    0.01
  f    0.3813   0.0612   -0.0005  -0.0001  -0.00001 -0.00000    0.00
 sum   4.2318   2.9977    0.0018  -0.0005   0.00008 -0.00001     0.44 v+c    0.45
 E_band         1.27710716 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0010  -0.0001  -0.00000  0.00000    -0.33 s      0.38
  p    2.5838   0.7005    0.0031  -0.0006   0.00003  0.00000     0.01 ns    -0.00
  d   14.1383   2.5946    0.0561  -0.0022  -0.00071  0.00006     0.02 cor    0.38
  f    0.4123   0.0676   -0.0005  -0.0002  -0.00001 -0.00000    0.00
 sum  17.3711   3.9200    0.0597  -0.0030  -0.00069  0.00006    -0.30 v+c    0.08
 E_band         2.18007296 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0010  -0.0002  -0.00000  0.00000    -1.22 s      1.93
  p    2.4589   0.7622    0.0042  -0.0008   0.00001  0.00001     0.02 ns    -0.01
  d   18.2759   3.5871    0.0856  -0.0118  -0.00331  0.00022     0.10 cor    1.92
  f    0.3957   0.0645   -0.0005  -0.0002  -0.00001 -0.00000    0.00
 sum  21.3655   5.0126    0.0903  -0.0130  -0.00331  0.00023    -1.10 v+c    0.82
 E_band         2.82658123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0008   0.0006  -0.00000 -0.00000     3.35 s     -5.54
  p    2.4314   0.7971    0.0023   0.0004   0.00004 -0.00000    -0.01 ns     0.02
  d   20.7893   4.6056   -0.0281   0.0517   0.02253 -0.00057    -0.43 cor   -5.51
  f    0.3801   0.0616   -0.0004  -0.0001  -0.00001 -0.00000    0.00
 sum  23.8392   6.0932   -0.0253   0.0526   0.02257 -0.00058     2.91 v+c   -2.60
 E_band         3.47439970 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5484   9.0000            -0.0010            0.00004
 E_band         4.89132031 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985247841060087     
 <SCF>:   QEL    21.908006568030633     
 <SCF>:   QEL    23.001448083095102     
 <SCF>:   QEL    24.081825000740377     
 <SCF>:   QEL    12.997740915857966     
 <SCF>:   QEL    21.920049136225785     
 <SCF>:   QEL    23.012597911816066     
 <SCF>:   QEL    24.093198399499336     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98525  -0.01475   0.00000    1  -0.00208   0.00146
       2   721  22  21.90801  -0.09199   0.00000    1  -0.00208   0.00146
       3   721  23  23.00145   0.00145   0.00000    1  -0.00208   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00208   0.00146
       5   721  13  12.99774  -0.00226   0.00000    2   0.00208  -0.00146
       6   721  22  21.92005  -0.07995  -0.00000    2   0.00208  -0.00146
       7   721  23  23.01260   0.01260   0.00000    2   0.00208  -0.00146
       8   721  24  24.09320   0.09320   0.00000    2   0.00208  -0.00146

     total energy       -3090.29843177

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750646
 *******************************************************************************

     rms-error for type  1:  V =  4.8731D-04     B =  2.1734D-04
     rms-error for type  2:  V =  6.9904D-04     B =  8.9001D-04
     rms-error for type  3:  V =  3.8433D-04     B =  1.5771D-03
     rms-error for type  4:  V =  2.0911D-04     B =  2.5958D-04
     rms-error for type  5:  V =  4.1222D-04     B =  2.2138D-04
     rms-error for type  6:  V =  3.9880D-04     B =  7.6769D-04
     rms-error for type  7:  V =  4.7710D-04     B =  1.8323D-03
     rms-error for type  8:  V =  3.4327D-04     B =  4.5207D-04
     iter.  36     average:  V =  6.9904D-04     B =  1.8323D-03

     execution time for last iteration        11.202 sec


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


 *******************************************************************************
  36 ERR 0.699E-03 0.183E-02 EF  0.69790  0.00000 D  33.548 M  -0.0010   0.0000
     ETOT      -3090.29843177    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394374     2     2    core     -
          Al     1  13   2  s  1/2      -6.755773     2     4    core     -
          Al     1  13   2  p  1/2      -3.998931
          Al     1  13   2  p  3/2      -3.966597     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632809     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144336     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700084
          Ti     2  22   2  p  3/2     -31.277089     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695175
          Ti     2  22   3  p  3/2      -1.647016     6    18    core     -

          V      3  23   1  s  1/2    -392.040136     2     2    core     -
          V      3  23   2  s  1/2     -42.995966     2     4    core     -
          V      3  23   2  p  1/2     -36.120263
          V      3  23   2  p  3/2     -35.599974     6    10    core     -
          V      3  23   3  s  1/2      -3.941624     2    12    core     -
          V      3  23   3  p  1/2      -2.085064
          V      3  23   3  p  3/2      -2.023588     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209103     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054601     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742788
          Cr     4  24   2  p  3/2     -40.109197     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493929     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463426
          Cr     4  24   3  p  3/2      -2.386691     6    18    core     -

          Al     5  13   1  s  1/2    -109.400856     2     2    core     -
          Al     5  13   2  s  1/2      -6.760573     2     4    core     -
          Al     5  13   2  p  1/2      -4.003787
          Al     5  13   2  p  3/2      -3.971445     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639400     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151486     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707173
          Ti     6  22   2  p  3/2     -31.284181     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385033     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700092
          Ti     6  22   3  p  3/2      -1.651888     6    18    core     -

          V      7  23   1  s  1/2    -392.046571     2     2    core     -
          V      7  23   2  s  1/2     -43.002549     2     4    core     -
          V      7  23   2  p  1/2     -36.126826
          V      7  23   2  p  3/2     -35.606538     6    10    core     -
          V      7  23   3  s  1/2      -3.946997     2    12    core     -
          V      7  23   3  p  1/2      -2.090122
          V      7  23   3  p  3/2      -2.028609     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213384     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058622     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746830
          Cr     8  24   2  p  3/2     -40.113238     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497430     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466749
          Cr     8  24   3  p  3/2      -2.389992     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39437401      -345272.715    -0.997
   1   1s1/2  1/2  -1   2    -109.39437339       345272.720     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75577357       -23341.935    -1.000
   1   2s1/2  1/2  -1   2      -6.75577246        23341.935     1.000
                                                      0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96659791        -3545.032    -1.000
   1   2p3/2 -1/2  -2   3      -3.96659742        -1181.722    -0.333
   1   2p1/2 -1/2   1   5      -3.99893059        -6007.082     0.333
   1   2p3/2  1/2  -2   3      -3.96659694         1181.633     0.333
   1   2p1/2  1/2   1   2      -3.99893107         6007.170    -0.333
   1   2p3/2  3/2  -2   2      -3.96659645         3545.032     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    -355.63281080     -1761354.539    -0.992
   2   1s1/2  1/2  -1   2    -355.63280767      1761354.563     0.992
                                                      0.025    -0.000

   2   2s1/2 -1/2  -1   8     -38.14438004      -154128.818    -0.999
   2   2s1/2  1/2  -1   3     -38.14429217       154129.287     0.999
                                                      0.469    -0.000

   2   2p3/2 -3/2  -2  10     -31.27712445       -25846.127    -0.998
   2   2p3/2 -1/2  -2   3     -31.27710084        -8616.598    -0.333
   2   2p1/2 -1/2   1   5     -31.70007241       -45066.401     0.332
   2   2p3/2  1/2  -2   3     -31.27707723         8614.181     0.333
   2   2p1/2  1/2   1   3     -31.70009558        45068.739    -0.332
   2   2p3/2  3/2  -2   2     -31.27705362        25846.206     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37979269       -21234.319    -1.000
   2   3s1/2  1/2  -1   3      -3.37953081        21234.268     1.000
                                                     -0.050     0.000

   2   3p3/2 -3/2  -2  14      -1.64714646        -2969.402    -1.000
   2   3p3/2 -1/2  -2   4      -1.64705923         -994.348    -0.328
   2   3p1/2 -1/2   1   5      -1.69513174        -5187.728     0.328
   2   3p3/2  1/2  -2   3      -1.64697230          985.321     0.338
   2   3p1/2  1/2   1   3      -1.69521874         5196.763    -0.338
   2   3p3/2  3/2  -2   3      -1.64688569         2969.392     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.440
                                      (S)             0.444
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000229

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04013750     -2023732.945    -0.991
   3   1s1/2  1/2  -1   2    -392.04013519      2023733.035     0.991
                                                      0.090    -0.000

   3   2s1/2 -1/2  -1   7     -42.99626556      -180155.726    -0.998
   3   2s1/2  1/2  -1   3     -42.99566720       180159.035     0.998
                                                      3.309    -0.000

   3   2p3/2 -3/2  -2   9     -35.60020941       -30275.647    -0.998
   3   2p3/2 -1/2  -2   3     -35.60005233       -10099.640    -0.332
   3   2p1/2 -1/2   1   5     -36.12018598       -53005.794     0.331
   3   2p3/2  1/2  -2   3     -35.59989535        10084.331     0.334
   3   2p1/2  1/2   1   3     -36.12033968        53020.537    -0.333
   3   2p3/2  3/2  -2   3     -35.59973846        30276.206     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.94240216       -25397.620    -1.000
   3   3s1/2  1/2  -1   3      -3.94084596        25396.557     1.000
                                                     -1.063     0.000

   3   3p3/2 -3/2  -2  14      -2.02434947        -3601.572    -1.000
   3   3p3/2 -1/2  -2   4      -2.02383342        -1226.465    -0.311
   3   3p1/2 -1/2   1   5      -2.08481774        -6299.789     0.311
   3   3p3/2  1/2  -2   4      -2.02332597         1176.312     0.355
   3   3p1/2  1/2   1   4      -2.08532673         6350.183    -0.355
   3   3p3/2  3/2  -2   3      -2.02282672         3601.326     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.323
                                      (S)             2.336
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000442

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20910522     -2312159.712    -0.990
   4   1s1/2  1/2  -1   2    -430.20910067      2312159.798     0.990
                                                      0.085    -0.000

   4   2s1/2 -1/2  -1   7     -48.05482754      -209107.237    -0.998
   4   2s1/2  1/2  -1   3     -48.05437528       209109.749     0.998
                                                      2.511    -0.000

   4   2p3/2 -3/2  -2   9     -40.10937505       -35186.189    -0.998
   4   2p3/2 -1/2  -2   3     -40.10925660       -11734.318    -0.332
   4   2p1/2 -1/2   1   5     -40.74272974       -61877.566     0.331
   4   2p3/2  1/2  -2   3     -40.10913819        11723.292     0.333
   4   2p1/2  1/2   1   3     -40.74284555        61888.163    -0.332
   4   2p3/2  3/2  -2   3     -40.10901983        35186.613     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49446224       -29944.731    -1.000
   4   3s1/2  1/2  -1   3      -4.49339674        29943.655     1.000
                                                     -1.076     0.000

   4   3p3/2 -3/2  -2  14      -2.38720993        -4285.697    -1.000
   4   3p3/2 -1/2  -2   4      -2.38686113        -1445.144    -0.321
   4   3p1/2 -1/2   1   5      -2.46325513        -7547.553     0.321
   4   3p3/2  1/2  -2   3      -2.38651550         1412.552     0.345
   4   3p1/2  1/2   1   3      -2.46360230         7580.385    -0.345
   4   3p3/2  3/2  -2   3      -2.38617296         4285.457     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.514
                                      (S)             1.520
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000124

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40085336      -345273.706    -0.997
   5   1s1/2  1/2  -1   2    -109.40085813       345273.711     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76057104       -23345.478    -1.000
   5   2s1/2  1/2  -1   2      -6.76057533        23345.483     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97144290        -3545.881    -1.000
   5   2p3/2 -1/2  -2   3      -3.97144449        -1181.815    -0.333
   5   2p1/2 -1/2   1   5      -4.00378805        -6008.695     0.333
   5   2p3/2  1/2  -2   3      -3.97144607         1182.106     0.333
   5   2p1/2  1/2   1   3      -4.00378646         6008.403    -0.333
   5   2p3/2  3/2  -2   2      -3.97144766         3545.881     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    -355.63940167     -1761354.093    -0.992
   6   1s1/2  1/2  -1   2    -355.63939741      1761354.122     0.992
                                                      0.029    -0.000

   6   2s1/2 -1/2  -1   8     -38.15151062      -154128.687    -0.999
   6   2s1/2  1/2  -1   2     -38.15146204       154128.935     0.999
                                                      0.249    -0.000

   6   2p3/2 -3/2  -2  10     -31.28420121       -25846.004    -0.998
   6   2p3/2 -1/2  -2   4     -31.28418776        -8616.030    -0.333
   6   2p1/2 -1/2   1   5     -31.70716652       -45066.648     0.332
   6   2p3/2  1/2  -2   3     -31.28417431         8614.653     0.333
   6   2p1/2  1/2   1   3     -31.70717974        45067.984    -0.332
   6   2p3/2  3/2  -2   2     -31.28416087        25846.046     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38510825       -21243.986    -1.000
   6   3s1/2  1/2  -1   3      -3.38495843        21243.991     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  15      -1.65196382        -2971.618    -1.000
   6   3p3/2 -1/2  -2   4      -1.65191307         -993.181    -0.330
   6   3p1/2 -1/2   1   5      -1.70006683        -5193.439     0.330
   6   3p3/2  1/2  -2   3      -1.65186242          987.924     0.336
   6   3p1/2  1/2   1   3      -1.70011745         5198.687    -0.336
   6   3p3/2  3/2  -2   3      -1.65181188         2971.625     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.281
                                      (S)             0.283
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000177

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04657124     -2023733.057    -0.991
   7   1s1/2  1/2  -1   2    -392.04656987      2023733.124     0.991
                                                      0.067    -0.000

   7   2s1/2 -1/2  -1   7     -43.00275139      -180156.361    -0.998
   7   2s1/2  1/2  -1   3     -43.00234610       180158.611     0.998
                                                      2.250    -0.000

   7   2p3/2 -3/2  -2   9     -35.60669744       -30275.714    -0.998
   7   2p3/2 -1/2  -2   3     -35.60659105       -10097.158    -0.332
   7   2p1/2 -1/2   1   5     -36.12677415       -53008.133     0.331
   7   2p3/2  1/2  -2   3     -35.60648471        10086.787     0.333
   7   2p1/2  1/2   1   3     -36.12687826        53018.119    -0.332
   7   2p3/2  3/2  -2   3     -35.60637841        30276.094     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.94752473       -25404.909    -1.000
   7   3s1/2  1/2  -1   3      -3.94646915        25404.175     1.000
                                                     -0.734     0.000

   7   3p3/2 -3/2  -2  14      -2.02912594        -3603.337    -1.000
   7   3p3/2 -1/2  -2   4      -2.02877754        -1218.517    -0.318
   7   3p1/2 -1/2   1   5      -2.08995298        -6311.450     0.318
   7   3p3/2  1/2  -2   3      -2.02843307         1184.486     0.348
   7   3p1/2  1/2   1   3      -2.09029849         6345.643    -0.348
   7   3p3/2  3/2  -2   3      -2.02809240         3603.172     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.575
                                      (S)             1.583
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000301

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21338092     -2312160.639    -0.990
   8   1s1/2  1/2  -1   2    -430.21338791      2312160.397     0.990
                                                     -0.243     0.000

   8   2s1/2 -1/2  -1   7     -48.05785058      -209113.201    -0.998
   8   2s1/2  1/2  -1   3     -48.05939405       209104.606     0.998
                                                     -8.595     0.000

   8   2p3/2 -3/2  -2   9     -40.11263347       -35187.224    -0.998
   8   2p3/2 -1/2  -2   3     -40.11303586       -11710.127    -0.334
   8   2p1/2 -1/2   1   5     -40.74702747       -61901.008     0.333
   8   2p3/2  1/2  -2   3     -40.11343875        11747.644     0.331
   8   2p1/2  1/2   1   3     -40.74663350        61864.966    -0.330
   8   2p3/2  3/2  -2   3     -40.11384215        35185.772     0.998
                                                      0.022     0.000

   8   3s1/2 -1/2  -1  11      -4.49562089       -29946.360    -1.000
   8   3s1/2  1/2  -1   3      -4.49923954        29950.105     1.000
                                                      3.745    -0.000

   8   3p3/2 -3/2  -2  14      -2.38823428        -4286.217    -1.000
   8   3p3/2 -1/2  -2   4      -2.38937082        -1377.286    -0.373
   8   3p1/2 -1/2   1   5      -2.46737342        -7618.110     0.373
   8   3p3/2  1/2  -2   4      -2.39054164         1487.872     0.292
   8   3p1/2  1/2   1   4      -2.46619719         7506.676    -0.291
   8   3p3/2  3/2  -2   3      -2.39175003         4287.066     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.070
                                      (S)            -5.093
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000361


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874314
                  INT       -0.0317874314     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000167286
                  INT       -0.0000167286     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000005151
                  INT       -0.0000005151     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377069383
                  INT       -0.0377069383     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001178559
                  INT       -0.0001178559     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000097678
                  INT       -0.0000097678     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169451589
                  INT       -0.0169451589     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007252784
                  INT       -0.0007252784     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000258992
                  INT        0.0000258992     RAT   1.0000000000
 IT   4  charge   DNS        0.0039463324
                  INT        0.0039463324     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006996430
                  INT       -0.0006996430     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000114489
                  INT        0.0000114489     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321091704
                  INT       -0.0321091704     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000152737
                  INT       -0.0000152737     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000010642
                  INT       -0.0000010642     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432226130
                  INT       -0.0432226130     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001695506
                  INT       -0.0001695506     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000064833
                  INT        0.0000064833     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277947748
                  INT       -0.0277947748     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001623578
                  INT       -0.0001623578     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000066217
                  INT        0.0000066217     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068605171
                  INT       -0.0068605171     RAT   1.0000000000
 IT   8  spin     DNS        0.0012927360
                  INT        0.0012927360     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000252549
                  INT       -0.0000252549     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999803458
 <SCF>:     TOTDOSEF    33.5477298594  TOTDOSEFX   33.5477298594

 <CHRDNS>:  TOTNOS       8.9999803458  DQ          -0.0000196542
 <CHRDNS>:  TOTDOS      33.5477298594  TOTDOSX     33.5477298594


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001965 els.
 E_F CORRECTION      0.00000059
 NEW FERMI ENERGY    0.69790332


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0002  -0.0001  -0.00000  0.00000    -0.15 s      0.01
  p    1.7454   1.5386    0.0034  -0.0002   0.00010 -0.00000     0.00 ns     0.00
  d    1.7655   0.3372    0.0018   0.0001  -0.00039 -0.00001    -0.00 cor    0.01
  f    0.3858   0.0603    0.0006   0.0001  -0.00011 -0.00000   -0.00
 sum   4.0824   2.9852    0.0061  -0.0002  -0.00040 -0.00001    -0.15 v+c   -0.14
 E_band         1.28329476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2219   0.5610    0.0001  -0.0001  -0.00000  0.00000    -0.55 s      0.44
  p    2.7677   0.6822   -0.0015  -0.0003   0.00013 -0.00000    -0.00 ns    -0.00
  d   15.5637   2.5979   -0.0672  -0.0030   0.00475 -0.00003     0.00 cor    0.44
  f    0.4107   0.0670    0.0006   0.0001  -0.00011 -0.00000   -0.00
 sum  18.9639   3.9080   -0.0679  -0.0034   0.00477 -0.00003    -0.55 v+c   -0.11
 E_band         2.19480391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0002  -0.0003  -0.00000  0.00000    -1.77 s      2.34
  p    2.6212   0.7461    0.0005  -0.0007   0.00012 -0.00000     0.01 ns    -0.01
  d   18.6840   3.5886   -0.0325  -0.0183   0.00048  0.00032     0.15 cor    2.32
  f    0.3945   0.0638    0.0006   0.0001  -0.00011 -0.00000   -0.00
 sum  21.9175   5.0014   -0.0312  -0.0193   0.00049  0.00032    -1.62 v+c    0.71
 E_band         2.84360511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343    0.0002  -0.0002  -0.00000  0.00000    -1.15 s      1.52
  p    2.5799   0.7836    0.0004  -0.0005   0.00013 -0.00000     0.00 ns    -0.01
  d   19.6022   4.6030    0.0329  -0.0162  -0.00324  0.00017     0.13 cor    1.51
  f    0.3793   0.0609    0.0006   0.0001  -0.00011 -0.00000   -0.00
 sum  22.7805   6.0818    0.0341  -0.0168  -0.00321  0.00017    -1.02 v+c    0.50
 E_band         3.48726584 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0007   0.0001  -0.00000 -0.00000     0.43 s      0.01
  p    1.7202   1.5402    0.0038  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0023  -0.0004   0.00016 -0.00001     0.00 cor    0.01
  f    0.3812   0.0612   -0.0004  -0.0001   0.00001 -0.00000    0.00
 sum   4.2317   2.9977    0.0018  -0.0005   0.00014 -0.00000     0.44 v+c    0.45
 E_band         1.27710823 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0009  -0.0001  -0.00000  0.00000    -0.22 s      0.28
  p    2.5837   0.7005    0.0035  -0.0005   0.00001  0.00000     0.01 ns    -0.00
  d   14.1381   2.5945    0.0579  -0.0016  -0.00104  0.00006     0.02 cor    0.28
  f    0.4123   0.0676   -0.0004  -0.0001   0.00000 -0.00000    0.00
 sum  17.3707   3.9200    0.0619  -0.0023  -0.00103  0.00006    -0.19 v+c    0.09
 E_band         2.18006524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0010  -0.0002  -0.00000  0.00000    -0.95 s      1.58
  p    2.4589   0.7622    0.0044  -0.0007  -0.00001  0.00001     0.01 ns    -0.01
  d   18.2759   3.5870    0.0846  -0.0092  -0.00327  0.00018     0.08 cor    1.57
  f    0.3957   0.0645   -0.0005  -0.0001   0.00000 -0.00000    0.00
 sum  21.3654   5.0126    0.0895  -0.0103  -0.00327  0.00018    -0.85 v+c    0.72
 E_band         2.82657632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0008   0.0005  -0.00000 -0.00000     3.14 s     -5.09
  p    2.4313   0.7971    0.0027   0.0004   0.00002 -0.00000    -0.01 ns     0.02
  d   20.7893   4.6056   -0.0238   0.0479   0.02042 -0.00053    -0.40 cor   -5.07
  f    0.3801   0.0616   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  23.8391   6.0932   -0.0206   0.0487   0.02044 -0.00053     2.73 v+c   -2.34
 E_band         3.47442644 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5477   9.0000            -0.0012            0.00005
 E_band         4.89132453 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985241041070735     
 <SCF>:   QEL    21.908004608709945     
 <SCF>:   QEL    23.001431929667469     
 <SCF>:   QEL    24.081847670080329     
 <SCF>:   QEL    12.997736094934780     
 <SCF>:   QEL    21.920036664618049     
 <SCF>:   QEL    23.012581114588517     
 <SCF>:   QEL    24.093237378588956     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98524  -0.01476   0.00000    1  -0.00208   0.00146
       2   721  22  21.90800  -0.09200  -0.00000    1  -0.00208   0.00146
       3   721  23  23.00143   0.00143  -0.00000    1  -0.00208   0.00146
       4   721  24  24.08185   0.08185  -0.00000    1  -0.00208   0.00146
       5   721  13  12.99774  -0.00226   0.00000    2   0.00208  -0.00146
       6   721  22  21.92004  -0.07996   0.00000    2   0.00208  -0.00146
       7   721  23  23.01258   0.01258   0.00000    2   0.00208  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00208  -0.00146

     total energy       -3090.29843223

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750647
 *******************************************************************************

     rms-error for type  1:  V =  3.7406D-04     B =  1.7559D-04
     rms-error for type  2:  V =  6.2202D-04     B =  7.4131D-04
     rms-error for type  3:  V =  1.9729D-04     B =  1.3807D-03
     rms-error for type  4:  V =  1.8179D-04     B =  1.8501D-04
     rms-error for type  5:  V =  3.3802D-04     B =  1.8553D-04
     rms-error for type  6:  V =  4.8310D-04     B =  6.1981D-04
     rms-error for type  7:  V =  2.4278D-04     B =  1.6034D-03
     rms-error for type  8:  V =  1.8405D-04     B =  3.8308D-04
     iter.  37     average:  V =  6.2202D-04     B =  1.6034D-03

     execution time for last iteration        11.208 sec


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


 *******************************************************************************
  37 ERR 0.622E-03 0.160E-02 EF  0.69790  0.00000 D  33.548 M  -0.0012   0.0000
     ETOT      -3090.29843223    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394288     2     2    core     -
          Al     1  13   2  s  1/2      -6.755773     2     4    core     -
          Al     1  13   2  p  1/2      -3.998929
          Al     1  13   2  p  3/2      -3.966595     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632523     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144185     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699916
          Ti     2  22   2  p  3/2     -31.276922     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379641     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695158
          Ti     2  22   3  p  3/2      -1.647000     6    18    core     -

          V      3  23   1  s  1/2    -392.039899     2     2    core     -
          V      3  23   2  s  1/2     -42.995841     2     4    core     -
          V      3  23   2  p  1/2     -36.120123
          V      3  23   2  p  3/2     -35.599835     6    10    core     -
          V      3  23   3  s  1/2      -3.941614     2    12    core     -
          V      3  23   3  p  1/2      -2.085055
          V      3  23   3  p  3/2      -2.023580     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054403     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742563
          Cr     4  24   2  p  3/2     -40.108975     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493923     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463419
          Cr     4  24   3  p  3/2      -2.386685     6    18    core     -

          Al     5  13   1  s  1/2    -109.400786     2     2    core     -
          Al     5  13   2  s  1/2      -6.760578     2     4    core     -
          Al     5  13   2  p  1/2      -4.003790
          Al     5  13   2  p  3/2      -3.971448     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639144     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151360     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707031
          Ti     6  22   2  p  3/2     -31.284040     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385019     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700080
          Ti     6  22   3  p  3/2      -1.651876     6    18    core     -

          V      7  23   1  s  1/2    -392.046350     2     2    core     -
          V      7  23   2  s  1/2     -43.002439     2     4    core     -
          V      7  23   2  p  1/2     -36.126702
          V      7  23   2  p  3/2     -35.606415     6    10    core     -
          V      7  23   3  s  1/2      -3.946990     2    12    core     -
          V      7  23   3  p  1/2      -2.090116
          V      7  23   3  p  3/2      -2.028604     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212989     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058428     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746608
          Cr     8  24   2  p  3/2     -40.113018     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497427     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466746
          Cr     8  24   3  p  3/2      -2.389989     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39428792      -345272.604    -0.997
   1   1s1/2  1/2  -1   2    -109.39428898       345272.602     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75577281       -23341.915    -1.000
   1   2s1/2  1/2  -1   2      -6.75577394        23341.913     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96659424        -3545.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96659474        -1181.629    -0.333
   1   2p1/2 -1/2   1   5      -3.99892878        -6007.155     0.333
   1   2p3/2  1/2  -2   2      -3.96659523         1181.720     0.333
   1   2p1/2  1/2   1   2      -3.99892828         6007.065    -0.333
   1   2p3/2  3/2  -2   2      -3.96659573         3545.023     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63252408     -1761354.370    -0.992
   2   1s1/2  1/2  -1   2    -355.63252227      1761354.383     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.14420483      -154128.648    -0.999
   2   2s1/2  1/2  -1   2     -38.14416428       154128.862     0.999
                                                      0.214    -0.000

   2   2p3/2 -3/2  -2  10     -31.27693836       -25846.084    -0.998
   2   2p3/2 -1/2  -2   4     -31.27692741        -8615.928    -0.333
   2   2p1/2 -1/2   1   5     -31.69991034       -45066.917     0.332
   2   2p3/2  1/2  -2   3     -31.27691645         8614.807     0.333
   2   2p1/2  1/2   1   3     -31.69992110        45068.002    -0.332
   2   2p3/2  3/2  -2   2     -31.27690550        25846.120     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37970133       -21234.141    -1.000
   2   3s1/2  1/2  -1   3      -3.37958162        21234.111     1.000
                                                     -0.030     0.000

   2   3p3/2 -3/2  -2  14      -1.64705911        -2969.366    -1.000
   2   3p3/2 -1/2  -2   4      -1.64701940         -991.854    -0.331
   2   3p1/2 -1/2   1   5      -1.69513814        -5190.154     0.331
   2   3p3/2  1/2  -2   3      -1.64697976          987.737     0.335
   2   3p1/2  1/2   1   3      -1.69517783         5194.276    -0.335
   2   3p3/2  3/2  -2   3      -1.64694019         2969.360     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.197
                                      (S)             0.198
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000101

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03989937     -2023732.805    -0.991
   3   1s1/2  1/2  -1   1    -392.03989833      2023732.868     0.991
                                                      0.062    -0.000

   3   2s1/2 -1/2  -1   7     -42.99605709      -180155.914    -0.998
   3   2s1/2  1/2  -1   3     -42.99562475       180158.307     0.998
                                                      2.394    -0.000

   3   2p3/2 -3/2  -2   9     -35.60000505       -30275.667    -0.998
   3   2p3/2 -1/2  -2   3     -35.59989166       -10097.489    -0.332
   3   2p1/2 -1/2   1   5     -36.12006732       -53007.749     0.331
   3   2p3/2  1/2  -2   3     -35.59977831        10086.435     0.333
   3   2p1/2  1/2   1   3     -36.12017829        53018.393    -0.332
   3   2p3/2  3/2  -2   3     -35.59966502        30276.072     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.94217557       -25397.342    -1.000
   3   3s1/2  1/2  -1   3      -3.94105249        25396.566     1.000
                                                     -0.777     0.000

   3   3p3/2 -3/2  -2  14      -2.02412928        -3601.513    -1.000
   3   3p3/2 -1/2  -2   4      -2.02375876        -1219.031    -0.317
   3   3p1/2 -1/2   1   5      -2.08487613        -6307.200     0.317
   3   3p3/2  1/2  -2   3      -2.02339269         1182.860     0.349
   3   3p1/2  1/2   1   3      -2.08524333         6343.548    -0.349
   3   3p3/2  3/2  -2   3      -2.02303092         3601.332     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:  0.00000313

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20871388     -2312159.443    -0.990
   4   1s1/2  1/2  -1   2    -430.20870909      2312159.576     0.990
                                                      0.133    -0.000

   4   2s1/2 -1/2  -1   7     -48.05478801      -209105.848    -0.998
   4   2s1/2  1/2  -1   3     -48.05401865       209110.140     0.998
                                                      4.292    -0.000

   4   2p3/2 -3/2  -2   9     -40.10927608       -35185.934    -0.998
   4   2p3/2 -1/2  -2   3     -40.10907495       -11738.137    -0.332
   4   2p1/2 -1/2   1   5     -40.74246449       -61873.682     0.331
   4   2p3/2  1/2  -2   3     -40.10887394        11719.420     0.333
   4   2p1/2  1/2   1   3     -40.74266105        61891.664    -0.332
   4   2p3/2  3/2  -2   3     -40.10867306        35186.658     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49482325       -29944.984    -1.000
   4   3s1/2  1/2  -1   3      -4.49302186        29943.045     1.000
                                                     -1.939     0.000

   4   3p3/2 -3/2  -2  14      -2.38755981        -4285.762    -1.000
   4   3p3/2 -1/2  -2   4      -2.38696794        -1456.918    -0.313
   4   3p1/2 -1/2   1   5      -2.46313507        -7535.610     0.312
   4   3p3/2  1/2  -2   3      -2.38638517         1401.944     0.353
   4   3p1/2  1/2   1   3      -2.46372062         7591.020    -0.353
   4   3p3/2  3/2  -2   3      -2.38581108         4285.326     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.475
                                      (S)             2.486
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000192

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40078264      -345273.600    -0.997
   5   1s1/2  1/2  -1   2    -109.40078920       345273.600     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76057433       -23345.473    -1.000
   5   2s1/2  1/2  -1   2      -6.76058097        23345.476     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97144406        -3545.875    -1.000
   5   2p3/2 -1/2  -2   3      -3.97144665        -1181.720    -0.333
   5   2p1/2 -1/2   1   5      -4.00379115        -6008.777     0.333
   5   2p3/2  1/2  -2   2      -3.97144925         1182.196     0.333
   5   2p1/2  1/2   1   3      -4.00378856         6008.301    -0.333
   5   2p3/2  3/2  -2   2      -3.97145184         3545.875     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    -355.63914596     -1761353.926    -0.992
   6   1s1/2  1/2  -1   2    -355.63914250      1761353.946     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15135949      -154128.543    -0.999
   6   2s1/2  1/2  -1   1     -38.15135968       154128.526     0.999
                                                     -0.017     0.000

   6   2p3/2 -3/2  -2  10     -31.28404036       -25845.966    -0.998
   6   2p3/2 -1/2  -2   3     -31.28403988        -8615.346    -0.333
   6   2p1/2 -1/2   1   5     -31.70703039       -45067.185     0.332
   6   2p3/2  1/2  -2   6     -31.28403940         8615.297     0.333
   6   2p1/2  1/2   1   2     -31.70703089        45067.239    -0.332
   6   2p3/2  3/2  -2   2     -31.28403892        25845.963     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502097       -21243.850    -1.000
   6   3s1/2  1/2  -1   2      -3.38501714        21243.882     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187946        -2971.591    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187725         -990.646    -0.333
   6   3p1/2 -1/2   1   5      -1.70007884        -5195.925     0.333
   6   3p3/2  1/2  -2   3      -1.65187504          990.418     0.333
   6   3p1/2  1/2   1   3      -1.70008097         5196.139    -0.333
   6   3p3/2  3/2  -2   3      -1.65187284         2971.603     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.035
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000056

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04635024     -2023732.918    -0.991
   7   1s1/2  1/2  -1   1    -392.04634975      2023732.953     0.991
                                                      0.035    -0.000

   7   2s1/2 -1/2  -1   7     -43.00253608      -180156.686    -0.998
   7   2s1/2  1/2  -1   3     -43.00234224       180157.767     0.998
                                                      1.081    -0.000

   7   2p3/2 -3/2  -2   9     -35.60649153       -30275.757    -0.998
   7   2p3/2 -1/2  -2   3     -35.60644065       -10094.431    -0.332
   7   2p1/2 -1/2   1   5     -36.12667752       -53010.646     0.332
   7   2p3/2  1/2  -2   3     -35.60638979        10089.470     0.333
   7   2p1/2  1/2   1   3     -36.12672732        53015.422    -0.332
   7   2p3/2  3/2  -2   2     -35.60633894        30275.939     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  10      -3.94724302       -25404.623    -1.000
   7   3s1/2  1/2  -1   3      -3.94673753        25404.264     1.000
                                                     -0.359     0.000

   7   3p3/2 -3/2  -2  14      -2.02885119        -3603.275    -1.000
   7   3p3/2 -1/2  -2   4      -2.02868527        -1209.324    -0.326
   7   3p1/2 -1/2   1   5      -2.09003412        -6320.645     0.326
   7   3p3/2  1/2  -2   3      -2.02852024         1193.024     0.340
   7   3p1/2  1/2   1   3      -2.09019964         6337.023    -0.340
   7   3p3/2  3/2  -2   3      -2.02835610         3603.196     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.753
                                      (S)             0.757
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000150

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21298553     -2312160.355    -0.990
   8   1s1/2  1/2  -1   2    -430.21299195      2312160.164     0.990
                                                     -0.192     0.000

   8   2s1/2 -1/2  -1   7     -48.05782204      -209111.759    -0.998
   8   2s1/2  1/2  -1   3     -48.05903489       209105.018     0.998
                                                     -6.741     0.000

   8   2p3/2 -3/2  -2   9     -40.11254316       -35186.959    -0.998
   8   2p3/2 -1/2  -2   3     -40.11285957       -11714.082    -0.334
   8   2p1/2 -1/2   1   5     -40.74676343       -61896.986     0.333
   8   2p3/2  1/2  -2   3     -40.11317630        11743.576     0.331
   8   2p1/2  1/2   1   3     -40.74645371        61868.649    -0.330
   8   2p3/2  3/2  -2   3     -40.11349333        35185.820     0.998
                                                      0.017     0.000

   8   3s1/2 -1/2  -1  11      -4.49600177       -29946.649    -1.000
   8   3s1/2  1/2  -1   3      -4.49885215        29949.505     1.000
                                                      2.857    -0.000

   8   3p3/2 -3/2  -2  14      -2.38860307        -4286.289    -1.000
   8   3p3/2 -1/2  -2   4      -2.38950507        -1387.588    -0.365
   8   3p1/2 -1/2   1   5      -2.46723201        -7607.646     0.365
   8   3p3/2  1/2  -2   4      -2.39042860         1474.755     0.300
   8   3p1/2  1/2   1   4      -2.46630435         7519.832    -0.300
   8   3p3/2  3/2  -2   3      -2.39137527         4286.937     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -4.058
                                      (S)            -4.076
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000292


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874991
                  INT       -0.0317874991     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000094050
                  INT       -0.0000094050     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000002471
                  INT       -0.0000002471     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377038522
                  INT       -0.0377038522     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000344190
                  INT       -0.0000344190     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000083625
                  INT       -0.0000083625     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169423822
                  INT       -0.0169423822     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005579367
                  INT       -0.0005579367     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000221405
                  INT        0.0000221405     RAT   1.0000000000
 IT   4  charge   DNS        0.0039460012
                  INT        0.0039460012     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007929176
                  INT       -0.0007929176     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000106931
                  INT        0.0000106931     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321090480
                  INT       -0.0321090480     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000074115
                  INT       -0.0000074115     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000006447
                  INT       -0.0000006447     RAT   1.0000000001
 IT   6  charge   DNS       -0.0432226705
                  INT       -0.0432226705     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001003512
                  INT       -0.0001003512     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000080675
                  INT        0.0000080675     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277939650
                  INT       -0.0277939650     RAT   1.0000000000
 IT   7  spin     DNS        0.0000280617
                  INT        0.0000280617     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000009901
                  INT        0.0000009901     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068594567
                  INT       -0.0068594567     RAT   1.0000000000
 IT   8  spin     DNS        0.0011518425
                  INT        0.0011518425     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000219348
                  INT       -0.0000219348     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999890221
 <SCF>:     TOTDOSEF    33.5475961607  TOTDOSEFX   33.5475961607

 <CHRDNS>:  TOTNOS       8.9999890221  DQ          -0.0000109779
 <CHRDNS>:  TOTDOS      33.5475961607  TOTDOSX     33.5475961607


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001098 els.
 E_F CORRECTION      0.00000033
 NEW FERMI ENERGY    0.69790365


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0001  -0.0001  -0.00000  0.00000    -0.16 s     -0.00
  p    1.7454   1.5386    0.0024  -0.0001   0.00008 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0023   0.0001  -0.00028 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0007   0.0001  -0.00008 -0.00000   -0.00
 sum   4.0824   2.9852    0.0055   0.0001  -0.00028 -0.00001    -0.16 v+c   -0.16
 E_band         1.28329454 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.26 s      0.20
  p    2.7677   0.6822   -0.0006  -0.0001   0.00008 -0.00000    -0.00 ns    -0.00
  d   15.5633   2.5979   -0.0649  -0.0015   0.00390 -0.00003    -0.00 cor    0.20
  f    0.4107   0.0670    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  18.9635   3.9080   -0.0647  -0.0016   0.00390 -0.00004    -0.27 v+c   -0.07
 E_band         2.19480903 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030    0.0000  -0.0002   0.00000  0.00000    -1.25 s      1.68
  p    2.6213   0.7461    0.0008  -0.0004   0.00008 -0.00000     0.00 ns    -0.01
  d   18.6838   3.5886   -0.0449  -0.0135   0.00058  0.00025     0.11 cor    1.67
  f    0.3945   0.0638    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  21.9173   5.0014   -0.0433  -0.0141   0.00058  0.00024    -1.13 v+c    0.54
 E_band         2.84361406 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343    0.0000  -0.0003   0.00000  0.00000    -1.61 s      2.49
  p    2.5800   0.7836    0.0012  -0.0005   0.00008 -0.00000     0.00 ns    -0.01
  d   19.6009   4.6030    0.0516  -0.0243  -0.00782  0.00026     0.20 cor    2.47
  f    0.3793   0.0609    0.0007   0.0001  -0.00007  0.00000   -0.00
 sum  22.7793   6.0818    0.0534  -0.0249  -0.00782  0.00026    -1.41 v+c    1.06
 E_band         3.48725818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0005   0.0001  -0.00000 -0.00000     0.44 s      0.00
  p    1.7202   1.5402    0.0029   0.0001  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0016  -0.0003   0.00028 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0003  -0.0001   0.00004 -0.00000    0.00
 sum   4.2317   2.9977    0.0015  -0.0003   0.00026 -0.00000     0.45 v+c    0.45
 E_band         1.27711045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0008  -0.0000  -0.00000 -0.00000     0.06 s      0.03
  p    2.5837   0.7005    0.0042  -0.0003  -0.00003  0.00000     0.01 ns    -0.00
  d   14.1378   2.5945    0.0618  -0.0001  -0.00182  0.00005     0.01 cor    0.03
  f    0.4123   0.0676   -0.0003  -0.0001   0.00004 -0.00000    0.00
 sum  17.3706   3.9200    0.0666  -0.0006  -0.00182  0.00006     0.08 v+c    0.11
 E_band         2.18006646 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0008  -0.0001  -0.00000  0.00000    -0.33 s      0.76
  p    2.4589   0.7622    0.0046  -0.0004  -0.00005  0.00001     0.01 ns    -0.00
  d   18.2760   3.5871    0.0817  -0.0032  -0.00314  0.00008     0.03 cor    0.75
  f    0.3957   0.0645   -0.0003  -0.0001   0.00004 -0.00000    0.00
 sum  21.3656   5.0126    0.0868  -0.0038  -0.00315  0.00008    -0.29 v+c    0.47
 E_band         2.82658201 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0007   0.0004  -0.00000 -0.00000     2.65 s     -4.08
  p    2.4314   0.7971    0.0033   0.0004  -0.00003 -0.00000    -0.01 ns     0.02
  d   20.7907   4.6056   -0.0143   0.0390   0.01549 -0.00042    -0.32 cor   -4.06
  f    0.3801   0.0616   -0.0002  -0.0001   0.00004 -0.00000    0.00
 sum  23.8405   6.0932   -0.0106   0.0398   0.01550 -0.00042     2.32 v+c   -1.74
 E_band         3.47443733 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000            -0.0015            0.00005
 E_band         4.89133065 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232769024940     
 <SCF>:   QEL    21.908017160827104     
 <SCF>:   QEL    23.001444437041670     
 <SCF>:   QEL    24.081835763324111     
 <SCF>:   QEL    12.997738283489554     
 <SCF>:   QEL    21.920043707271365     
 <SCF>:   QEL    23.012586579445014     
 <SCF>:   QEL    24.093221084612516     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00208   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00208   0.00146
       3   721  23  23.00144   0.00144   0.00000    1  -0.00208   0.00146
       4   721  24  24.08184   0.08184  -0.00000    1  -0.00208   0.00146
       5   721  13  12.99774  -0.00226  -0.00000    2   0.00208  -0.00146
       6   721  22  21.92004  -0.07996   0.00000    2   0.00208  -0.00146
       7   721  23  23.01259   0.01259  -0.00000    2   0.00208  -0.00146
       8   721  24  24.09322   0.09322   0.00000    2   0.00208  -0.00146

     total energy       -3090.29843303

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750648
 *******************************************************************************

     rms-error for type  1:  V =  4.5048D-04     B =  9.5169D-05
     rms-error for type  2:  V =  3.9007D-04     B =  3.8569D-04
     rms-error for type  3:  V =  3.6808D-04     B =  9.0856D-04
     rms-error for type  4:  V =  2.7161D-04     B =  7.2813D-05
     rms-error for type  5:  V =  5.3038D-04     B =  1.1493D-04
     rms-error for type  6:  V =  3.2397D-04     B =  2.6324D-04
     rms-error for type  7:  V =  3.2291D-04     B =  1.0519D-03
     rms-error for type  8:  V =  2.7445D-04     B =  3.0118D-04
     iter.  38     average:  V =  5.3038D-04     B =  1.0519D-03

     execution time for last iteration        11.212 sec


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


 *******************************************************************************
  38 ERR 0.530E-03 0.105E-02 EF  0.69790  0.00000 D  33.548 M  -0.0015   0.0000
     ETOT      -3090.29843303    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394256     2     2    core     -
          Al     1  13   2  s  1/2      -6.755818     2     4    core     -
          Al     1  13   2  p  1/2      -3.998966
          Al     1  13   2  p  3/2      -3.966633     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632479     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144098     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699833
          Ti     2  22   2  p  3/2     -31.276839     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379614     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695136
          Ti     2  22   3  p  3/2      -1.646978     6    18    core     -

          V      3  23   1  s  1/2    -392.040046     2     2    core     -
          V      3  23   2  s  1/2     -42.995879     2     4    core     -
          V      3  23   2  p  1/2     -36.120173
          V      3  23   2  p  3/2     -35.599884     6    10    core     -
          V      3  23   3  s  1/2      -3.941614     2    12    core     -
          V      3  23   3  p  1/2      -2.085056
          V      3  23   3  p  3/2      -2.023580     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208890     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054406     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742585
          Cr     4  24   2  p  3/2     -40.108996     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493920     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463419
          Cr     4  24   3  p  3/2      -2.386685     6    18    core     -

          Al     5  13   1  s  1/2    -109.400784     2     2    core     -
          Al     5  13   2  s  1/2      -6.760642     2     4    core     -
          Al     5  13   2  p  1/2      -4.003848
          Al     5  13   2  p  3/2      -3.971507     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639101     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151287     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706960
          Ti     6  22   2  p  3/2     -31.283969     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385000     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700064
          Ti     6  22   3  p  3/2      -1.651861     6    18    core     -

          V      7  23   1  s  1/2    -392.046462     2     2    core     -
          V      7  23   2  s  1/2     -43.002465     2     4    core     -
          V      7  23   2  p  1/2     -36.126737
          V      7  23   2  p  3/2     -35.606450     6    10    core     -
          V      7  23   3  s  1/2      -3.946992     2    12    core     -
          V      7  23   3  p  1/2      -2.090117
          V      7  23   3  p  3/2      -2.028605     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213106     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058398     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746593
          Cr     8  24   2  p  3/2     -40.113002     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497423     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466744
          Cr     8  24   3  p  3/2      -2.389988     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39425616      -345272.572    -0.997
   1   1s1/2  1/2  -1   2    -109.39425682       345272.567     0.997
                                                     -0.005     0.000

   1   2s1/2 -1/2  -1  12      -6.75581740       -23341.879    -1.000
   1   2s1/2  1/2  -1   2      -6.75581838        23341.876     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96663221        -3545.012    -1.000
   1   2p3/2 -1/2  -2   3      -3.96663271        -1181.624    -0.333
   1   2p1/2 -1/2   1   5      -3.99896663        -6007.137     0.333
   1   2p3/2  1/2  -2   3      -3.96663321         1181.717     0.333
   1   2p1/2  1/2   1   3      -3.99896613         6007.045    -0.333
   1   2p3/2  3/2  -2   2      -3.96663372         3545.011     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63247884     -1761354.463    -0.992
   2   1s1/2  1/2  -1   1    -355.63247849      1761354.464     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14409815      -154128.778    -0.999
   2   2s1/2  1/2  -1   2     -38.14409871       154128.772     0.999
                                                     -0.006     0.000

   2   2p3/2 -3/2  -2  10     -31.27683859       -25846.112    -0.998
   2   2p3/2 -1/2  -2   3     -31.27683869        -8615.365    -0.333
   2   2p1/2 -1/2   1   6     -31.69983276       -45067.480     0.332
   2   2p3/2  1/2  -2   2     -31.27683879         8615.376     0.333
   2   2p1/2  1/2   1   2     -31.69983267        45067.471    -0.332
   2   2p3/2  3/2  -2   1     -31.27683889        25846.111     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37961183       -21233.940    -1.000
   2   3s1/2  1/2  -1   3      -3.37961622        21233.926     1.000
                                                     -0.014     0.000

   2   3p3/2 -3/2  -2  14      -1.64697535        -2969.326    -1.000
   2   3p3/2 -1/2  -2   3      -1.64697708         -989.685    -0.333
   2   3p1/2 -1/2   1   5      -1.69513641        -5192.242     0.333
   2   3p3/2  1/2  -2   2      -1.64697880          989.864     0.333
   2   3p1/2  1/2   1   2      -1.69513471         5192.067    -0.333
   2   3p3/2  3/2  -2   2      -1.64698053         2969.322     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: -0.00000017

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04004614     -2023732.994    -0.991
   3   1s1/2  1/2  -1   1    -392.04004606      2023733.028     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.99601138      -180156.567    -0.998
   3   2s1/2  1/2  -1   3     -42.99574606       180158.037     0.998
                                                      1.470    -0.000

   3   2p3/2 -3/2  -2   9     -35.59998852       -30275.791    -0.998
   3   2p3/2 -1/2  -2   3     -35.59991903       -10095.361    -0.332
   3   2p1/2 -1/2   1   5     -36.12013894       -53009.893     0.331
   3   2p3/2  1/2  -2   3     -35.59984956        10088.586     0.333
   3   2p1/2  1/2   1   3     -36.12020695        53016.415    -0.332
   3   2p3/2  3/2  -2   3     -35.59978011        30276.039     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94195784       -25397.200    -1.000
   3   3s1/2  1/2  -1   3      -3.94127035        25396.717     1.000
                                                     -0.483     0.000

   3   3p3/2 -3/2  -2  14      -2.02391622        -3601.481    -1.000
   3   3p3/2 -1/2  -2   4      -2.02369068        -1211.710    -0.323
   3   3p1/2 -1/2   1   5      -2.08494502        -6314.557     0.323
   3   3p3/2  1/2  -2   3      -2.02346680         1189.592     0.343
   3   3p1/2  1/2   1   3      -2.08516961         6336.787    -0.343
   3   3p3/2  3/2  -2   3      -2.02324454         3601.368     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.016
                                      (S)             1.021
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000184

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20889215     -2312159.723    -0.990
   4   1s1/2  1/2  -1   2    -430.20888695      2312159.882     0.990
                                                      0.158    -0.000

   4   2s1/2 -1/2  -1   7     -48.05487892      -209105.632    -0.998
   4   2s1/2  1/2  -1   3     -48.05393395       209110.905     0.998
                                                      5.274    -0.000

   4   2p3/2 -3/2  -2   9     -40.10936581       -35185.921    -0.998
   4   2p3/2 -1/2  -2   3     -40.10911884       -11740.298    -0.332
   4   2p1/2 -1/2   1   5     -40.74246470       -61871.752     0.331
   4   2p3/2  1/2  -2   3     -40.10887206        11717.319     0.334
   4   2p1/2  1/2   1   3     -40.74270601        61893.829    -0.333
   4   2p3/2  3/2  -2   3     -40.10862547        35186.811     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49502428       -29945.101    -1.000
   4   3s1/2  1/2  -1   3      -4.49281586        29942.688     1.000
                                                     -2.412     0.000

   4   3p3/2 -3/2  -2  14      -2.38775662        -4285.795    -1.000
   4   3p3/2 -1/2  -2   4      -2.38702904        -1463.560    -0.308
   4   3p1/2 -1/2   1   5      -2.46307329        -7528.869     0.308
   4   3p3/2  1/2  -2   4      -2.38631519         1396.205     0.358
   4   3p1/2  1/2   1   4      -2.46379061         7596.769    -0.358
   4   3p3/2  3/2  -2   3      -2.38561430         4285.250     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      3.006
                                      (S)             3.020
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000227

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40078121      -345273.574    -0.997
   5   1s1/2  1/2  -1   2    -109.40078741       345273.571     0.997
                                                     -0.003     0.000

   5   2s1/2 -1/2  -1  12      -6.76063891       -23345.454    -1.000
   5   2s1/2  1/2  -1   2      -6.76064544        23345.455     1.000
                                                      0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.97150260        -3545.868    -1.000
   5   2p3/2 -1/2  -2   3      -3.97150521        -1181.717    -0.333
   5   2p1/2 -1/2   1   5      -4.00384964        -6008.766     0.333
   5   2p3/2  1/2  -2   3      -3.97150782         1182.195     0.333
   5   2p1/2  1/2   1   3      -4.00384703         6008.288    -0.333
   5   2p3/2  3/2  -2   2      -3.97151043         3545.867     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    -355.63910193     -1761353.999    -0.992
   6   1s1/2  1/2  -1   2    -355.63909941      1761354.009     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15126785      -154128.651    -0.999
   6   2s1/2  1/2  -1   2     -38.15130703       154128.422     0.999
                                                     -0.229     0.000

   6   2p3/2 -3/2  -2  10     -31.28395422       -25845.989    -0.998
   6   2p3/2 -1/2  -2   4     -31.28396416        -8614.815    -0.333
   6   2p1/2 -1/2   1   5     -31.70696509       -45067.709     0.332
   6   2p3/2  1/2  -2   3     -31.28397410         8615.832     0.333
   6   2p1/2  1/2   1   3     -31.70695537        45066.732    -0.332
   6   2p3/2  3/2  -2   2     -31.28398404        25845.950     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38494316       -21243.689    -1.000
   6   3s1/2  1/2  -1   3      -3.38505673        21243.740     1.000
                                                      0.051    -0.000

   6   3p3/2 -3/2  -2  15      -1.65180595        -2971.559    -1.000
   6   3p3/2 -1/2  -2   3      -1.65184274         -988.615    -0.335
   6   3p1/2 -1/2   1   5      -1.70008300        -5197.895     0.335
   6   3p3/2  1/2  -2   3      -1.65187958          992.442     0.331
   6   3p1/2  1/2   1   3      -1.70004606         5194.052    -0.331
   6   3p3/2  3/2  -2   3      -1.65191648         2971.575     1.000
                                                      0.001    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000048

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04646224     -2023733.078    -0.991
   7   1s1/2  1/2  -1   1    -392.04646226      2023733.081     0.991
                                                      0.003    -0.000

   7   2s1/2 -1/2  -1   7     -43.00245659      -180157.414    -0.998
   7   2s1/2  1/2  -1   2     -43.00247258       180157.331     0.998
                                                     -0.083     0.000

   7   2p3/2 -3/2  -2   9     -35.60644329       -30275.891    -0.998
   7   2p3/2 -1/2  -2   3     -35.60644745       -10091.758    -0.333
   7   2p1/2 -1/2   1   5     -36.12673944       -53013.292     0.332
   7   2p3/2  1/2  -2   7     -35.60645161        10092.164     0.333
   7   2p1/2  1/2   1   2     -36.12673536        53012.901    -0.332
   7   2p3/2  3/2  -2   2     -35.60645577        30275.876     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94697140       -25404.435    -1.000
   7   3s1/2  1/2  -1   3      -3.94701171        25404.454     1.000
                                                      0.019    -0.000

   7   3p3/2 -3/2  -2  14      -2.02858535        -3603.233    -1.000
   7   3p3/2 -1/2  -2   3      -2.02859835        -1200.438    -0.334
   7   3p1/2 -1/2   1   5      -2.09012376        -6329.577     0.334
   7   3p3/2  1/2  -2   3      -2.02861134         1201.722     0.333
   7   3p1/2  1/2   1   3      -2.09011072         6328.286    -0.332
   7   3p3/2  3/2  -2   3      -2.02862435         3603.241     1.000
                                                      0.000    -0.000

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


          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    -430.21310301     -2312160.597    -0.990
   8   1s1/2  1/2  -1   2    -430.21310857      2312160.438     0.990
                                                     -0.159     0.000

   8   2s1/2 -1/2  -1   7     -48.05789956      -209111.361    -0.998
   8   2s1/2  1/2  -1   3     -48.05889614       209105.826     0.998
                                                     -5.535     0.000

   8   2p3/2 -3/2  -2   9     -40.11261166       -35186.913    -0.998
   8   2p3/2 -1/2  -2   3     -40.11287175       -11716.717    -0.334
   8   2p1/2 -1/2   1   5     -40.74672077       -61894.571     0.333
   8   2p3/2  1/2  -2   3     -40.11313205        11740.956     0.332
   8   2p1/2  1/2   1   3     -40.74646622        61871.282    -0.331
   8   2p3/2  3/2  -2   3     -40.11339256        35185.977     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49624912       -29946.760    -1.000
   8   3s1/2  1/2  -1   3      -4.49859676        29949.049     1.000
                                                      2.290    -0.000

   8   3p3/2 -3/2  -2  14      -2.38884570        -4286.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.38959246        -1394.502    -0.359
   8   3p1/2 -1/2   1   5      -2.46714208        -7600.602     0.359
   8   3p3/2  1/2  -2   4      -2.39035395         1466.347     0.306
   8   3p1/2  1/2   1   4      -2.46637728         7528.240    -0.306
   8   3p3/2  3/2  -2   3      -2.39113106         4286.841     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -3.389
                                      (S)            -3.404
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000247


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317873679
                  INT       -0.0317873679     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000059735
                  INT       -0.0000059735     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000799
                  INT        0.0000000799     RAT   1.0000000003
 IT   2  charge   DNS       -0.0377023380
                  INT       -0.0377023380     RAT   1.0000000000
 IT   2  spin     DNS        0.0000359700
                  INT        0.0000359700     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000089831
                  INT       -0.0000089831     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169426556
                  INT       -0.0169426556     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004133948
                  INT       -0.0004133948     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000167707
                  INT        0.0000167707     RAT   1.0000000000
 IT   4  charge   DNS        0.0039459270
                  INT        0.0039459270     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008548180
                  INT       -0.0008548180     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000092957
                  INT        0.0000092957     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089426
                  INT       -0.0321089426     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000027217
                  INT       -0.0000027217     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002317
                  INT       -0.0000002317     RAT   0.9999999999
 IT   6  charge   DNS       -0.0432224902
                  INT       -0.0432224902     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000490867
                  INT       -0.0000490867     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000079541
                  INT        0.0000079541     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277940360
                  INT       -0.0277940360     RAT   1.0000000000
 IT   7  spin     DNS        0.0001815323
                  INT        0.0001815323     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000057275
                  INT       -0.0000057275     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068582470
                  INT       -0.0068582470     RAT   1.0000000000
 IT   8  spin     DNS        0.0010282485
                  INT        0.0010282485     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000204659
                  INT       -0.0000204659     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999335829
 <SCF>:     TOTDOSEF    33.5476597888  TOTDOSEFX   33.5476597888

 <CHRDNS>:  TOTNOS       8.9999335829  DQ          -0.0000664171
 <CHRDNS>:  TOTDOS      33.5476597888  TOTDOSX     33.5476597888


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00006642 els.
 E_F CORRECTION      0.00000198
 NEW FERMI ENERGY    0.69790563


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.22 s     -0.01
  p    1.7454   1.5386    0.0010  -0.0000   0.00006 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0025   0.0002  -0.00022 -0.00000    -0.00 cor   -0.01
  f    0.3858   0.0603    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum   4.0824   2.9852    0.0042   0.0002  -0.00022 -0.00000    -0.23 v+c   -0.24
 E_band         1.28329749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.07 s     -0.02
  p    2.7677   0.6822   -0.0011   0.0001   0.00004 -0.00000    -0.01 ns     0.00
  d   15.5626   2.5978   -0.0661  -0.0002   0.00322 -0.00005    -0.01 cor   -0.02
  f    0.4107   0.0670    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  18.9628   3.9080   -0.0667  -0.0000   0.00322 -0.00005    -0.08 v+c   -0.10
 E_band         2.19481032 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.80 s      1.02
  p    2.6213   0.7461   -0.0003  -0.0001   0.00005 -0.00000    -0.00 ns    -0.01
  d   18.6842   3.5886   -0.0597  -0.0089   0.00107  0.00016     0.08 cor    1.02
  f    0.3945   0.0638    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  21.9177   5.0014   -0.0594  -0.0091   0.00106  0.00016    -0.72 v+c    0.29
 E_band         2.84360661 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.91 s      3.02
  p    2.5800   0.7836    0.0004  -0.0004   0.00004 -0.00000     0.00 ns    -0.01
  d   19.6002   4.6031    0.0571  -0.0289  -0.01052  0.00031     0.24 cor    3.01
  f    0.3793   0.0609    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  22.7785   6.0819    0.0580  -0.0295  -0.01052  0.00031    -1.67 v+c    1.33
 E_band         3.48727047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.38 s     -0.00
  p    1.7202   1.5402    0.0016   0.0001  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0013  -0.0003   0.00032  0.00000     0.00 cor   -0.00
  f    0.3812   0.0612   -0.0003  -0.0001   0.00006 -0.00000    0.00
 sum   4.2317   2.9977    0.0003  -0.0001   0.00031  0.00000     0.39 v+c    0.39
 E_band         1.27711801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.23 s     -0.17
  p    2.5838   0.7005    0.0036  -0.0002  -0.00006  0.00000     0.01 ns     0.00
  d   14.1376   2.5945    0.0602   0.0010  -0.00236  0.00004     0.01 cor   -0.17
  f    0.4123   0.0676   -0.0003  -0.0001   0.00006 -0.00000    0.00
 sum  17.3703   3.9201    0.0641   0.0007  -0.00236  0.00004     0.24 v+c    0.08
 E_band         2.18006949 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.21 s     -0.06
  p    2.4590   0.7622    0.0035  -0.0001  -0.00007  0.00000     0.01 ns     0.00
  d   18.2764   3.5870    0.0746   0.0025  -0.00266 -0.00003    -0.02 cor   -0.06
  f    0.3957   0.0645   -0.0003  -0.0001   0.00006 -0.00000    0.00
 sum  21.3661   5.0126    0.0784   0.0022  -0.00267 -0.00002     0.20 v+c    0.14
 E_band         2.82657796 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.26 s     -3.40
  p    2.4314   0.7971    0.0025   0.0004  -0.00005  0.00000    -0.01 ns     0.02
  d   20.7913   4.6057   -0.0117   0.0329   0.01213 -0.00036    -0.27 cor   -3.39
  f    0.3801   0.0616   -0.0003  -0.0001   0.00006 -0.00000    0.00
 sum  23.8412   6.0933   -0.0089   0.0336   0.01213 -0.00036     1.99 v+c   -1.40
 E_band         3.47446959 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5477   9.0000            -0.0007            0.00002
 E_band         4.89134240 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985219207279444     
 <SCF>:   QEL    21.908026909041791     
 <SCF>:   QEL    23.001412021930591     
 <SCF>:   QEL    24.081857062229556     
 <SCF>:   QEL    12.997741979621098     
 <SCF>:   QEL    21.920050575649555     
 <SCF>:   QEL    23.012554653643726     
 <SCF>:   QEL    24.093261729608223     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98522  -0.01478  -0.00000    1  -0.00208   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00208   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00208   0.00146
       4   721  24  24.08186   0.08186  -0.00000    1  -0.00208   0.00146
       5   721  13  12.99774  -0.00226   0.00000    2   0.00208  -0.00146
       6   721  22  21.92005  -0.07995   0.00000    2   0.00208  -0.00146
       7   721  23  23.01255   0.01255  -0.00000    2   0.00208  -0.00146
       8   721  24  24.09326   0.09326   0.00000    2   0.00208  -0.00146

     total energy       -3090.29843331

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  3.6109D-04     B =  9.3808D-05
     rms-error for type  2:  V =  1.8349D-04     B =  5.6903D-05
     rms-error for type  3:  V =  2.0228D-04     B =  3.5953D-04
     rms-error for type  4:  V =  3.2753D-04     B =  1.7747D-04
     rms-error for type  5:  V =  4.1137D-04     B =  7.9065D-05
     rms-error for type  6:  V =  1.4071D-04     B =  1.6686D-04
     rms-error for type  7:  V =  2.8927D-04     B =  4.1664D-04
     rms-error for type  8:  V =  3.5443D-04     B =  3.5314D-04
     iter.  39     average:  V =  4.1137D-04     B =  4.1664D-04

     execution time for last iteration        11.208 sec


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


 *******************************************************************************
  39 ERR 0.411E-03 0.417E-03 EF  0.69791  0.00000 D  33.548 M  -0.0007   0.0000
     ETOT      -3090.29843331    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394281     2     2    core     -
          Al     1  13   2  s  1/2      -6.755815     2     4    core     -
          Al     1  13   2  p  1/2      -3.998964
          Al     1  13   2  p  3/2      -3.966631     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632575     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144143     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699884
          Ti     2  22   2  p  3/2     -31.276890     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379618     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695139
          Ti     2  22   3  p  3/2      -1.646982     6    18    core     -

          V      3  23   1  s  1/2    -392.040146     2     2    core     -
          V      3  23   2  s  1/2     -42.995928     2     4    core     -
          V      3  23   2  p  1/2     -36.120229
          V      3  23   2  p  3/2     -35.599940     6    10    core     -
          V      3  23   3  s  1/2      -3.941618     2    12    core     -
          V      3  23   3  p  1/2      -2.085059
          V      3  23   3  p  3/2      -2.023584     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209070     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054496     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742687
          Cr     4  24   2  p  3/2     -40.109097     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493925     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463423
          Cr     4  24   3  p  3/2      -2.386689     6    18    core     -

          Al     5  13   1  s  1/2    -109.400805     2     2    core     -
          Al     5  13   2  s  1/2      -6.760639     2     4    core     -
          Al     5  13   2  p  1/2      -4.003846
          Al     5  13   2  p  3/2      -3.971504     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639187     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151325     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707004
          Ti     6  22   2  p  3/2     -31.284012     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385003     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700067
          Ti     6  22   3  p  3/2      -1.651864     6    18    core     -

          V      7  23   1  s  1/2    -392.046553     2     2    core     -
          V      7  23   2  s  1/2     -43.002507     2     4    core     -
          V      7  23   2  p  1/2     -36.126786
          V      7  23   2  p  3/2     -35.606498     6    10    core     -
          V      7  23   3  s  1/2      -3.946994     2    12    core     -
          V      7  23   3  p  1/2      -2.090120
          V      7  23   3  p  3/2      -2.028607     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213283     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058484     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746691
          Cr     8  24   2  p  3/2     -40.113099     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497427     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466748
          Cr     8  24   3  p  3/2      -2.389991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39428039      -345272.603    -0.997
   1   1s1/2  1/2  -1   2    -109.39428075       345272.599     0.997
                                                     -0.004     0.000

   1   2s1/2 -1/2  -1  12      -6.75581433       -23341.888    -1.000
   1   2s1/2  1/2  -1   2      -6.75581493        23341.885     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96663032        -3545.016    -1.000
   1   2p3/2 -1/2  -2   3      -3.96663066        -1181.641    -0.333
   1   2p1/2 -1/2   1   6      -3.99896446        -6007.128     0.333
   1   2p3/2  1/2  -2   3      -3.96663100         1181.703     0.333
   1   2p1/2  1/2   1   3      -3.99896412         6007.066    -0.333
   1   2p3/2  3/2  -2   2      -3.96663134         3545.015     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63257531     -1761354.530    -0.992
   2   1s1/2  1/2  -1   1    -355.63257483      1761354.532     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14414595      -154128.867    -0.999
   2   2s1/2  1/2  -1   2     -38.14414075       154128.893     0.999
                                                      0.025    -0.000

   2   2p3/2 -3/2  -2  10     -31.27689165       -25846.133    -0.998
   2   2p3/2 -1/2  -2   3     -31.27689022        -8615.452    -0.333
   2   2p1/2 -1/2   1   5     -31.69988320       -45067.445     0.332
   2   2p3/2  1/2  -2   2     -31.27688878         8615.305     0.333
   2   2p1/2  1/2   1   2     -31.69988461        45067.588    -0.332
   2   2p3/2  3/2  -2   2     -31.27688735        25846.137     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37962480       -21233.983    -1.000
   2   3s1/2  1/2  -1   3      -3.37961191        21233.966     1.000
                                                     -0.017     0.000

   2   3p3/2 -3/2  -2  14      -1.64698758        -2969.335    -1.000
   2   3p3/2 -1/2  -2   3      -1.64698357         -989.986    -0.333
   2   3p1/2 -1/2   1   5      -1.69513730        -5191.958     0.333
   2   3p3/2  1/2  -2   3      -1.64697955          989.569     0.333
   2   3p1/2  1/2   1   3      -1.69514134         5192.380    -0.333
   2   3p3/2  3/2  -2   3      -1.64697554         2969.330     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04014647     -2023733.061    -0.991
   3   1s1/2  1/2  -1   1    -392.04014625      2023733.098     0.991
                                                      0.037    -0.000

   3   2s1/2 -1/2  -1   7     -42.99606920      -180156.634    -0.998
   3   2s1/2  1/2  -1   3     -42.99578710       180158.197     0.998
                                                      1.563    -0.000

   3   2p3/2 -3/2  -2   9     -35.60005057       -30275.808    -0.998
   3   2p3/2 -1/2  -2   3     -35.59997667       -10095.585    -0.332
   3   2p1/2 -1/2   1   5     -36.12019270       -53009.729     0.331
   3   2p3/2  1/2  -2   3     -35.59990280        10088.380     0.333
   3   2p1/2  1/2   1   3     -36.12026502        53016.665    -0.332
   3   2p3/2  3/2  -2   3     -35.59982894        30276.072     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94198365       -25397.267    -1.000
   3   3s1/2  1/2  -1   3      -3.94125235        25396.756     1.000
                                                     -0.511     0.000

   3   3p3/2 -3/2  -2  14      -2.02394087        -3601.495    -1.000
   3   3p3/2 -1/2  -2   4      -2.02370080        -1212.444    -0.323
   3   3p1/2 -1/2   1   5      -2.08494142        -6313.842     0.323
   3   3p3/2  1/2  -2   3      -2.02346261         1188.911     0.344
   3   3p1/2  1/2   1   3      -2.08518037         6337.492    -0.343
   3   3p3/2  3/2  -2   3      -2.02322624         3601.375     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.082
                                      (S)             1.088
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20907262     -2312159.847    -0.990
   4   1s1/2  1/2  -1   2    -430.20906748      2312160.000     0.990
                                                      0.152    -0.000

   4   2s1/2 -1/2  -1   7     -48.05494874      -209105.964    -0.998
   4   2s1/2  1/2  -1   3     -48.05404326       209111.015     0.998
                                                      5.052    -0.000

   4   2p3/2 -3/2  -2   9     -40.10945125       -35185.988    -0.998
   4   2p3/2 -1/2  -2   3     -40.10921459       -11739.834    -0.332
   4   2p1/2 -1/2   1   5     -40.74257154       -61872.297     0.331
   4   2p3/2  1/2  -2   3     -40.10897810        11717.812     0.334
   4   2p1/2  1/2   1   3     -40.74280280        61893.453    -0.333
   4   2p3/2  3/2  -2   3     -40.10874178        35186.840     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49498302       -29945.144    -1.000
   4   3s1/2  1/2  -1   3      -4.49286603        29942.843     1.000
                                                     -2.301     0.000

   4   3p3/2 -3/2  -2  14      -2.38771603        -4285.801    -1.000
   4   3p3/2 -1/2  -2   4      -2.38701898        -1462.066    -0.309
   4   3p1/2 -1/2   1   5      -2.46309092        -7530.416     0.309
   4   3p3/2  1/2  -2   4      -2.38633454         1397.489     0.357
   4   3p1/2  1/2   1   4      -2.46377867         7595.512    -0.357
   4   3p3/2  3/2  -2   3      -2.38566203         4285.282     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.890
                                      (S)             2.903
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000219

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40080208      -345273.604    -0.997
   5   1s1/2  1/2  -1   2    -109.40080796       345273.601     0.997
                                                     -0.003     0.000

   5   2s1/2 -1/2  -1  12      -6.76063555       -23345.460    -1.000
   5   2s1/2  1/2  -1   2      -6.76064168        23345.461     1.000
                                                      0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.97150022        -3545.871    -1.000
   5   2p3/2 -1/2  -2   3      -3.97150266        -1181.733    -0.333
   5   2p1/2 -1/2   1   5      -4.00384695        -6008.755     0.333
   5   2p3/2  1/2  -2   3      -3.97150510         1182.181     0.333
   5   2p1/2  1/2   1   3      -4.00384451         6008.307    -0.333
   5   2p3/2  3/2  -2   2      -3.97150754         3545.870     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    -355.63918781     -1761354.063    -0.992
   6   1s1/2  1/2  -1   2    -355.63918524      1761354.073     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15130882      -154128.730    -0.999
   6   2s1/2  1/2  -1   2     -38.15134158       154128.537     0.999
                                                     -0.194     0.000

   6   2p3/2 -3/2  -2  10     -31.28399992       -25846.008    -0.998
   6   2p3/2 -1/2  -2   4     -31.28400817        -8614.909    -0.333
   6   2p1/2 -1/2   1   5     -31.70700782       -45067.663     0.332
   6   2p3/2  1/2  -2   3     -31.28401641         8615.752     0.333
   6   2p1/2  1/2   1   2     -31.70699976        45066.853    -0.332
   6   2p3/2  3/2  -2   2     -31.28402466        25845.974     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38495591       -21243.721    -1.000
   6   3s1/2  1/2  -1   3      -3.38505031        21243.768     1.000
                                                      0.047    -0.000

   6   3p3/2 -3/2  -2  15      -1.65181823        -2971.565    -1.000
   6   3p3/2 -1/2  -2   3      -1.65184869         -988.945    -0.335
   6   3p1/2 -1/2   1   5      -1.70008266        -5197.577     0.335
   6   3p3/2  1/2  -2   3      -1.65187918          992.112     0.332
   6   3p1/2  1/2   1   3      -1.70005207         5194.394    -0.331
   6   3p3/2  3/2  -2   3      -1.65190971         2971.580     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.135
                                      (S)            -0.136
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000033

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04655295     -2023733.143    -0.991
   7   1s1/2  1/2  -1   1    -392.04655288      2023733.149     0.991
                                                      0.006    -0.000

   7   2s1/2 -1/2  -1   7     -43.00250983      -180157.460    -0.998
   7   2s1/2  1/2  -1   2     -43.00250422       180157.496     0.998
                                                      0.037    -0.000

   7   2p3/2 -3/2  -2   9     -35.60649988       -30275.904    -0.998
   7   2p3/2 -1/2  -2   3     -35.60649837       -10092.043    -0.333
   7   2p1/2 -1/2   1   5     -36.12678519       -53013.066     0.332
   7   2p3/2  1/2  -2   6     -35.60649686        10091.895     0.333
   7   2p1/2  1/2   1   2     -36.12678667        53013.208    -0.332
   7   2p3/2  3/2  -2   2     -35.60649535        30275.910     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94700216       -25404.494    -1.000
   7   3s1/2  1/2  -1   3      -3.94698620        25404.475     1.000
                                                     -0.019     0.000

   7   3p3/2 -3/2  -2  14      -2.02861509        -3603.245    -1.000
   7   3p3/2 -1/2  -2   3      -2.02860973        -1201.347    -0.333
   7   3p1/2 -1/2   1   5      -2.09011688        -6328.680     0.333
   7   3p3/2  1/2  -2   3      -2.02860436         1200.817     0.333
   7   3p1/2  1/2   1   3      -2.09012226         6329.212    -0.333
   7   3p3/2  3/2  -2   3      -2.02859900         3603.244     1.000
                                                     -0.000     0.000

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


          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    -430.21327971     -2312160.721    -0.990
   8   1s1/2  1/2  -1   2    -430.21328534      2312160.557     0.990
                                                     -0.164     0.000

   8   2s1/2 -1/2  -1   7     -48.05796690      -209111.684    -0.998
   8   2s1/2  1/2  -1   3     -48.05900060       209105.941     0.998
                                                     -5.743     0.000

   8   2p3/2 -3/2  -2   9     -40.11269431       -35186.977    -0.998
   8   2p3/2 -1/2  -2   3     -40.11296406       -11716.285    -0.334
   8   2p1/2 -1/2   1   5     -40.74682362       -61895.085     0.333
   8   2p3/2  1/2  -2   3     -40.11323403        11741.424     0.332
   8   2p1/2  1/2   1   3     -40.74655961        61870.930    -0.330
   8   2p3/2  3/2  -2   3     -40.11350423        35186.007     0.998
                                                      0.015     0.000

   8   3s1/2 -1/2  -1  11      -4.49620971       -29946.797    -1.000
   8   3s1/2  1/2  -1   3      -4.49864334        29949.191     1.000
                                                      2.394    -0.000

   8   3p3/2 -3/2  -2  14      -2.38880708        -4286.328    -1.000
   8   3p3/2 -1/2  -2   4      -2.38958042        -1393.316    -0.360
   8   3p1/2 -1/2   1   5      -2.46716034        -7601.835     0.360
   8   3p3/2  1/2  -2   4      -2.39036957         1467.775     0.305
   8   3p1/2  1/2   1   4      -2.46636774         7526.836    -0.305
   8   3p3/2  3/2  -2   3      -2.39117551         4286.870     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -3.498
                                      (S)            -3.513
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000255


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317875317
                  INT       -0.0317875317     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000068559
                  INT       -0.0000068559     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000531
                  INT        0.0000000531     RAT   1.0000000005
 IT   2  charge   DNS       -0.0377010912
                  INT       -0.0377010912     RAT   1.0000000000
 IT   2  spin     DNS        0.0000261699
                  INT        0.0000261699     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000091610
                  INT       -0.0000091610     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419365
                  INT       -0.0169419365     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004311067
                  INT       -0.0004311067     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000170769
                  INT        0.0000170769     RAT   1.0000000000
 IT   4  charge   DNS        0.0039457857
                  INT        0.0039457857     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008428207
                  INT       -0.0008428207     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000093203
                  INT        0.0000093203     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321090578
                  INT       -0.0321090578     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000036553
                  INT       -0.0000036553     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002761
                  INT       -0.0000002761     RAT   0.9999999998
 IT   6  charge   DNS       -0.0432215588
                  INT       -0.0432215588     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000573508
                  INT       -0.0000573508     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077461
                  INT        0.0000077461     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277936831
                  INT       -0.0277936831     RAT   1.0000000000
 IT   7  spin     DNS        0.0001604800
                  INT        0.0001604800     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000051942
                  INT       -0.0000051942     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068587778
                  INT       -0.0068587778     RAT   1.0000000000
 IT   8  spin     DNS        0.0010420964
                  INT        0.0010420964     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000208625
                  INT       -0.0000208625     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002344
 <SCF>:     TOTDOSEF    33.5471479287  TOTDOSEFX   33.5471479287

 <CHRDNS>:  TOTNOS       9.0000002344  DQ           0.0000002344
 <CHRDNS>:  TOTDOS      33.5471479287  TOTDOSX     33.5471479287


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000023 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69790562


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.22 s     -0.01
  p    1.7454   1.5386    0.0011  -0.0000   0.00007 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0024   0.0002  -0.00024 -0.00000    -0.00 cor   -0.01
  f    0.3858   0.0603    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum   4.0824   2.9852    0.0042   0.0002  -0.00023 -0.00000    -0.23 v+c   -0.24
 E_band         1.28329835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.10 s      0.01
  p    2.7676   0.6822   -0.0013   0.0000   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5625   2.5978   -0.0663  -0.0004   0.00331 -0.00005    -0.01 cor    0.01
  f    0.4107   0.0670    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum  18.9626   3.9080   -0.0671  -0.0002   0.00331 -0.00005    -0.12 v+c   -0.11
 E_band         2.19481442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.85 s      1.09
  p    2.6212   0.7461   -0.0003  -0.0002   0.00005 -0.00000    -0.00 ns    -0.01
  d   18.6839   3.5886   -0.0584  -0.0094   0.00107  0.00017     0.08 cor    1.08
  f    0.3945   0.0638    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum  21.9173   5.0014   -0.0582  -0.0097   0.00107  0.00017    -0.78 v+c    0.31
 E_band         2.84360951 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.86 s      2.90
  p    2.5799   0.7836    0.0003  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6000   4.6030    0.0547  -0.0279  -0.00996  0.00029     0.23 cor    2.89
  f    0.3793   0.0609    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum  22.7783   6.0818    0.0555  -0.0285  -0.00997  0.00029    -1.63 v+c    1.26
 E_band         3.48726765 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.38 s     -0.00
  p    1.7201   1.5402    0.0016   0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0014  -0.0003   0.00030  0.00000     0.00 cor   -0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00006 -0.00000    0.00
 sum   4.2317   2.9977    0.0003  -0.0002   0.00030  0.00000     0.39 v+c    0.38
 E_band         1.27711830 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.19 s     -0.14
  p    2.5837   0.7005    0.0034  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1375   2.5945    0.0596   0.0008  -0.00227  0.00004     0.01 cor   -0.13
  f    0.4123   0.0676   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  17.3701   3.9201    0.0633   0.0005  -0.00227  0.00004     0.21 v+c    0.07
 E_band         2.18007414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.14 s      0.02
  p    2.4589   0.7622    0.0034  -0.0002  -0.00006  0.00000     0.01 ns    -0.00
  d   18.2762   3.5870    0.0747   0.0018  -0.00265 -0.00002    -0.01 cor    0.02
  f    0.3957   0.0645   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  21.3658   5.0126    0.0785   0.0016  -0.00266 -0.00001     0.14 v+c    0.16
 E_band         2.82657853 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.31 s     -3.51
  p    2.4313   0.7971    0.0024   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.7910   4.6056   -0.0128   0.0339   0.01268 -0.00037    -0.28 cor   -3.50
  f    0.3800   0.0616   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  23.8407   6.0933   -0.0101   0.0346   0.01268 -0.00037     2.03 v+c   -1.47
 E_band         3.47446469 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5471   9.0000            -0.0006            0.00002
 E_band         4.89134385 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985222813916273     
 <SCF>:   QEL    21.908032906959974     
 <SCF>:   QEL    23.001414828204396     
 <SCF>:   QEL    24.081846017061487     
 <SCF>:   QEL    12.997743180479997     
 <SCF>:   QEL    21.920057719264474     
 <SCF>:   QEL    23.012554145188812     
 <SCF>:   QEL    24.093252010748632     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98522  -0.01478  -0.00000    1  -0.00208   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00208   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00208   0.00146
       4   721  24  24.08185   0.08185   0.00000    1  -0.00208   0.00146
       5   721  13  12.99774  -0.00226   0.00000    2   0.00208  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00208  -0.00146
       7   721  23  23.01255   0.01255  -0.00000    2   0.00208  -0.00146
       8   721  24  24.09325   0.09325  -0.00000    2   0.00208  -0.00146

     total energy       -3090.29843328

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  3.2568D-04     B =  8.0826D-05
     rms-error for type  2:  V =  2.1479D-04     B =  5.3068D-05
     rms-error for type  3:  V =  1.7978D-04     B =  4.0509D-04
     rms-error for type  4:  V =  2.3125D-04     B =  1.4962D-04
     rms-error for type  5:  V =  3.8200D-04     B =  7.1347D-05
     rms-error for type  6:  V =  1.1483D-04     B =  1.2756D-04
     rms-error for type  7:  V =  2.8947D-04     B =  4.6935D-04
     rms-error for type  8:  V =  2.5018D-04     B =  3.3935D-04
     iter.  40     average:  V =  3.8200D-04     B =  4.6935D-04

     execution time for last iteration        11.205 sec


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


 *******************************************************************************
  40 ERR 0.382E-03 0.469E-03 EF  0.69791 -0.00000 D  33.547 M  -0.0006   0.0000
     ETOT      -3090.29843328    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394305     2     2    core     -
          Al     1  13   2  s  1/2      -6.755820     2     4    core     -
          Al     1  13   2  p  1/2      -3.998970
          Al     1  13   2  p  3/2      -3.966637     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632676     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144182     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699930
          Ti     2  22   2  p  3/2     -31.276935     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379620     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695140
          Ti     2  22   3  p  3/2      -1.646983     6    18    core     -

          V      3  23   1  s  1/2    -392.040260     2     2    core     -
          V      3  23   2  s  1/2     -42.995977     2     4    core     -
          V      3  23   2  p  1/2     -36.120286
          V      3  23   2  p  3/2     -35.599996     6    10    core     -
          V      3  23   3  s  1/2      -3.941620     2    12    core     -
          V      3  23   3  p  1/2      -2.085061
          V      3  23   3  p  3/2      -2.023585     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209281     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054588     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742795
          Cr     4  24   2  p  3/2     -40.109203     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493928     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463426
          Cr     4  24   3  p  3/2      -2.386692     6    18    core     -

          Al     5  13   1  s  1/2    -109.400826     2     2    core     -
          Al     5  13   2  s  1/2      -6.760644     2     4    core     -
          Al     5  13   2  p  1/2      -4.003851
          Al     5  13   2  p  3/2      -3.971509     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639273     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151356     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707041
          Ti     6  22   2  p  3/2     -31.284049     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385003     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700068
          Ti     6  22   3  p  3/2      -1.651864     6    18    core     -

          V      7  23   1  s  1/2    -392.046653     2     2    core     -
          V      7  23   2  s  1/2     -43.002548     2     4    core     -
          V      7  23   2  p  1/2     -36.126834
          V      7  23   2  p  3/2     -35.606545     6    10    core     -
          V      7  23   3  s  1/2      -3.946995     2    12    core     -
          V      7  23   3  p  1/2      -2.090121
          V      7  23   3  p  3/2      -2.028608     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213487     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058571     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746794
          Cr     8  24   2  p  3/2     -40.113201     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497430     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466751
          Cr     8  24   3  p  3/2      -2.389995     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39430492      -345272.636    -0.997
   1   1s1/2  1/2  -1   1    -109.39430499       345272.633     0.997
                                                     -0.004     0.000

   1   2s1/2 -1/2  -1  12      -6.75582024       -23341.892    -1.000
   1   2s1/2  1/2  -1   2      -6.75582053        23341.889     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96663634        -3545.018    -1.000
   1   2p3/2 -1/2  -2   3      -3.96663656        -1181.653    -0.333
   1   2p1/2 -1/2   1   6      -3.99897025        -6007.119     0.333
   1   2p3/2  1/2  -2   3      -3.96663677         1181.692     0.333
   1   2p1/2  1/2   1   3      -3.99897004         6007.081    -0.333
   1   2p3/2  3/2  -2   2      -3.96663698         3545.017     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63267566     -1761354.615    -0.992
   2   1s1/2  1/2  -1   1    -355.63267535      1761354.616     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14418412      -154128.990    -0.999
   2   2s1/2  1/2  -1   2     -38.14418063       154129.007     0.999
                                                      0.017    -0.000

   2   2p3/2 -3/2  -2  10     -31.27693669       -25846.161    -0.998
   2   2p3/2 -1/2  -2   3     -31.27693574        -8615.436    -0.333
   2   2p1/2 -1/2   1   5     -31.69992969       -45067.516     0.332
   2   2p3/2  1/2  -2   6     -31.27693478         8615.338     0.333
   2   2p1/2  1/2   1   2     -31.69993063        45067.611    -0.332
   2   2p3/2  3/2  -2   2     -31.27693383        25846.163     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37962335       -21234.007    -1.000
   2   3s1/2  1/2  -1   3      -3.37961567        21233.990     1.000
                                                     -0.017     0.000

   2   3p3/2 -3/2  -2  14      -1.64698593        -2969.339    -1.000
   2   3p3/2 -1/2  -2   3      -1.64698367         -989.896    -0.333
   2   3p1/2 -1/2   1   5      -1.69513925        -5192.057     0.333
   2   3p3/2  1/2  -2   3      -1.64698142          989.662     0.333
   2   3p1/2  1/2   1   3      -1.69514153         5192.297    -0.333
   2   3p3/2  3/2  -2   3      -1.64697917         2969.334     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: -0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04026040     -2023733.155    -0.991
   3   1s1/2  1/2  -1   1    -392.04026025      2023733.190     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.99611078      -180156.815    -0.998
   3   2s1/2  1/2  -1   3     -42.99584416       180158.291     0.998
                                                      1.477    -0.000

   3   2p3/2 -3/2  -2   9     -35.60010119       -30275.845    -0.998
   3   2p3/2 -1/2  -2   3     -35.60003136       -10095.396    -0.332
   3   2p1/2 -1/2   1   5     -36.12025199       -53009.973     0.331
   3   2p3/2  1/2  -2   3     -35.59996155        10088.588     0.333
   3   2p1/2  1/2   1   3     -36.12032033        53016.528    -0.332
   3   2p3/2  3/2  -2   3     -35.59989175        30276.095     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94196568       -25397.295    -1.000
   3   3s1/2  1/2  -1   3      -3.94127463        25396.811     1.000
                                                     -0.483     0.000

   3   3p3/2 -3/2  -2  14      -2.02392295        -3601.500    -1.000
   3   3p3/2 -1/2  -2   4      -2.02369622        -1211.777    -0.323
   3   3p1/2 -1/2   1   5      -2.08494973        -6314.529     0.323
   3   3p3/2  1/2  -2   3      -2.02347115         1189.541     0.343
   3   3p1/2  1/2   1   3      -2.08517551         6336.876    -0.343
   3   3p3/2  3/2  -2   3      -2.02324772         3601.386     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.022
                                      (S)             1.028
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000185

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20928344     -2312160.013    -0.990
   4   1s1/2  1/2  -1   2    -430.20927827      2312160.165     0.990
                                                      0.152    -0.000

   4   2s1/2 -1/2  -1   7     -48.05504354      -209106.218    -0.998
   4   2s1/2  1/2  -1   3     -48.05413257       209111.299     0.998
                                                      5.081    -0.000

   4   2p3/2 -3/2  -2   9     -40.10955976       -35186.045    -0.998
   4   2p3/2 -1/2  -2   3     -40.10932166       -11739.920    -0.332
   4   2p1/2 -1/2   1   5     -40.74267839       -61872.336     0.331
   4   2p3/2  1/2  -2   3     -40.10908373        11717.765     0.334
   4   2p1/2  1/2   1   3     -40.74291105        61893.621    -0.333
   4   2p3/2  3/2  -2   3     -40.10884598        35186.902     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49499351       -29945.225    -1.000
   4   3s1/2  1/2  -1   3      -4.49286301        29942.921     1.000
                                                     -2.304     0.000

   4   3p3/2 -3/2  -2  14      -2.38772602        -4285.817    -1.000
   4   3p3/2 -1/2  -2   4      -2.38702434        -1462.299    -0.309
   4   3p1/2 -1/2   1   5      -2.46309242        -7530.216     0.309
   4   3p3/2  1/2  -2   4      -2.38633542         1397.300     0.357
   4   3p1/2  1/2   1   4      -2.46378465         7595.734    -0.357
   4   3p3/2  3/2  -2   3      -2.38565860         4285.297     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.916
                                      (S)             2.929
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000221

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40082320      -345273.635    -0.997
   5   1s1/2  1/2  -1   2    -109.40082876       345273.632     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.76064128       -23345.460    -1.000
   5   2s1/2  1/2  -1   2      -6.76064710        23345.462     1.000
                                                      0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.97150583        -3545.872    -1.000
   5   2p3/2 -1/2  -2   3      -3.97150814        -1181.745    -0.333
   5   2p1/2 -1/2   1   5      -4.00385232        -6008.745     0.333
   5   2p3/2  1/2  -2   2      -3.97151045         1182.169     0.333
   5   2p1/2  1/2   1   3      -4.00385001         6008.321    -0.333
   5   2p3/2  3/2  -2   2      -3.97151277         3545.871     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    -355.63927457     -1761354.142    -0.992
   6   1s1/2  1/2  -1   2    -355.63927216      1761354.152     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15133956      -154128.837    -0.999
   6   2s1/2  1/2  -1   2     -38.15137276       154128.641     0.999
                                                     -0.195     0.000

   6   2p3/2 -3/2  -2  10     -31.28403672       -25846.032    -0.998
   6   2p3/2 -1/2  -2   4     -31.28404511        -8614.909    -0.333
   6   2p1/2 -1/2   1   5     -31.70704533       -45067.712     0.332
   6   2p3/2  1/2  -2   3     -31.28405349         8615.767     0.333
   6   2p1/2  1/2   1   2     -31.70703714        45066.888    -0.332
   6   2p3/2  3/2  -2   2     -31.28406188        25845.998     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38495550       -21243.732    -1.000
   6   3s1/2  1/2  -1   3      -3.38505132        21243.779     1.000
                                                      0.047    -0.000

   6   3p3/2 -3/2  -2  15      -1.65181786        -2971.567    -1.000
   6   3p3/2 -1/2  -2   3      -1.65184882         -988.920    -0.335
   6   3p1/2 -1/2   1   5      -1.70008334        -5197.606     0.335
   6   3p3/2  1/2  -2   3      -1.65187982          992.139     0.332
   6   3p1/2  1/2   1   3      -1.70005225         5194.372    -0.331
   6   3p3/2  3/2  -2   3      -1.65191086         2971.582     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.138
                                      (S)            -0.139
  *********************************************************


          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   6    -392.04665341     -2023733.231    -0.991
   7   1s1/2  1/2  -1   1    -392.04665337      2023733.235     0.991
                                                      0.004    -0.000

   7   2s1/2 -1/2  -1   7     -43.00254107      -180157.637    -0.998
   7   2s1/2  1/2  -1   2     -43.00255444       180157.568     0.998
                                                     -0.069     0.000

   7   2p3/2 -3/2  -2   9     -35.60653991       -30275.941    -0.998
   7   2p3/2 -1/2  -2   3     -35.60654337       -10091.809    -0.333
   7   2p1/2 -1/2   1   5     -36.12683565       -53013.348     0.332
   7   2p3/2  1/2  -2   7     -35.60654683        10092.147     0.333
   7   2p1/2  1/2   1   2     -36.12683225        53013.022    -0.332
   7   2p3/2  3/2  -2   2     -35.60655030        30275.929     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94697875       -25404.502    -1.000
   7   3s1/2  1/2  -1   3      -3.94701208        25404.518     1.000
                                                      0.016    -0.000

   7   3p3/2 -3/2  -2  14      -2.02859215        -3603.246    -1.000
   7   3p3/2 -1/2  -2   3      -2.02860285        -1200.555    -0.334
   7   3p1/2 -1/2   1   5      -2.09012620        -6329.486     0.334
   7   3p3/2  1/2  -2   3      -2.02861356         1201.612     0.333
   7   3p1/2  1/2   1   3      -2.09011545         6328.423    -0.333
   7   3p3/2  3/2  -2   3      -2.02862426         3603.253     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.049
                                      (S)            -0.050
  *********************************************************


          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    -430.21348412     -2312160.884    -0.990
   8   1s1/2  1/2  -1   2    -430.21348964      2312160.722     0.990
                                                     -0.162     0.000

   8   2s1/2 -1/2  -1   7     -48.05806295      -209111.901    -0.998
   8   2s1/2  1/2  -1   3     -48.05907957       209106.251     0.998
                                                     -5.650     0.000

   8   2p3/2 -3/2  -2   9     -40.11280253       -35187.028    -0.998
   8   2p3/2 -1/2  -2   3     -40.11306782       -11716.511    -0.334
   8   2p1/2 -1/2   1   5     -40.74692412       -61894.987     0.333
   8   2p3/2  1/2  -2   3     -40.11333333        11741.235     0.332
   8   2p1/2  1/2   1   3     -40.74666448        61871.232    -0.330
   8   2p3/2  3/2  -2   3     -40.11359905        35186.073     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49623351       -29946.881    -1.000
   8   3s1/2  1/2  -1   3      -4.49862654        29949.244     1.000
                                                      2.363    -0.000

   8   3p3/2 -3/2  -2  14      -2.38883018        -4286.345    -1.000
   8   3p3/2 -1/2  -2   4      -2.38959081        -1393.890    -0.360
   8   3p1/2 -1/2   1   5      -2.46715664        -7601.287     0.360
   8   3p3/2  1/2  -2   4      -2.39036671         1467.098     0.306
   8   3p1/2  1/2   1   4      -2.46637731         7527.545    -0.306
   8   3p3/2  3/2  -2   3      -2.39115886         4286.880     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -3.434
                                      (S)            -3.449
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000250


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874915
                  INT       -0.0317874915     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000066742
                  INT       -0.0000066742     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000808
                  INT        0.0000000808     RAT   1.0000000007
 IT   2  charge   DNS       -0.0377012119
                  INT       -0.0377012119     RAT   1.0000000000
 IT   2  spin     DNS        0.0000300864
                  INT        0.0000300864     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000091979
                  INT       -0.0000091979     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169421316
                  INT       -0.0169421316     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004183454
                  INT       -0.0004183454     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000164818
                  INT        0.0000164818     RAT   1.0000000000
 IT   4  charge   DNS        0.0039457285
                  INT        0.0039457285     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008439282
                  INT       -0.0008439282     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000090968
                  INT        0.0000090968     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321090089
                  INT       -0.0321090089     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000033837
                  INT       -0.0000033837     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002426
                  INT       -0.0000002426     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432216713
                  INT       -0.0432216713     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000547797
                  INT       -0.0000547797     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077135
                  INT        0.0000077135     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277935322
                  INT       -0.0277935322     RAT   1.0000000000
 IT   7  spin     DNS        0.0001722704
                  INT        0.0001722704     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000058442
                  INT       -0.0000058442     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068585697
                  INT       -0.0068585697     RAT   1.0000000000
 IT   8  spin     DNS        0.0010286668
                  INT        0.0010286668     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000207778
                  INT       -0.0000207778     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999834318
 <SCF>:     TOTDOSEF    33.5473016587  TOTDOSEFX   33.5473016587

 <CHRDNS>:  TOTNOS       8.9999834318  DQ          -0.0000165682
 <CHRDNS>:  TOTDOS      33.5473016587  TOTDOSX     33.5473016587


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001657 els.
 E_F CORRECTION      0.00000049
 NEW FERMI ENERGY    0.69790612


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.23 s     -0.01
  p    1.7454   1.5386    0.0010  -0.0000   0.00007 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0024   0.0002  -0.00023 -0.00000    -0.00 cor   -0.01
  f    0.3858   0.0603    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum   4.0824   2.9852    0.0041   0.0002  -0.00023 -0.00000    -0.24 v+c   -0.24
 E_band         1.28330076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.09 s      0.00
  p    2.7676   0.6822   -0.0013   0.0001   0.00005 -0.00000    -0.01 ns     0.00
  d   15.5625   2.5978   -0.0663  -0.0003   0.00325 -0.00005    -0.01 cor    0.00
  f    0.4107   0.0670    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  18.9626   3.9080   -0.0672  -0.0002   0.00325 -0.00005    -0.11 v+c   -0.11
 E_band         2.19481605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.81 s      1.03
  p    2.6212   0.7461   -0.0004  -0.0002   0.00005 -0.00000    -0.00 ns    -0.01
  d   18.6840   3.5886   -0.0594  -0.0090   0.00112  0.00016     0.08 cor    1.02
  f    0.3945   0.0638    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  21.9174   5.0014   -0.0593  -0.0092   0.00112  0.00016    -0.74 v+c    0.28
 E_band         2.84361090 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.88 s      2.93
  p    2.5799   0.7836    0.0002  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6002   4.6030    0.0548  -0.0281  -0.01008  0.00030     0.23 cor    2.92
  f    0.3793   0.0609    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  22.7784   6.0818    0.0555  -0.0287  -0.01009  0.00030    -1.65 v+c    1.27
 E_band         3.48726688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.37 s     -0.00
  p    1.7201   1.5402    0.0015   0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0014  -0.0003   0.00030  0.00000     0.00 cor   -0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00006 -0.00000    0.00
 sum   4.2317   2.9977    0.0002  -0.0002   0.00030  0.00000     0.38 v+c    0.38
 E_band         1.27711940 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.20 s     -0.14
  p    2.5837   0.7005    0.0034  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1375   2.5945    0.0590   0.0008  -0.00230  0.00004     0.01 cor   -0.14
  f    0.4123   0.0676   -0.0003  -0.0001   0.00006 -0.00000    0.00
 sum  17.3701   3.9201    0.0626   0.0005  -0.00230  0.00004     0.21 v+c    0.07
 E_band         2.18007511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.19 s     -0.05
  p    2.4589   0.7622    0.0033  -0.0002  -0.00006  0.00000     0.01 ns     0.00
  d   18.2762   3.5870    0.0739   0.0023  -0.00258 -0.00003    -0.01 cor   -0.05
  f    0.3957   0.0645   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  21.3658   5.0126    0.0774   0.0021  -0.00259 -0.00002     0.18 v+c    0.13
 E_band         2.82658344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.27 s     -3.45
  p    2.4313   0.7971    0.0023   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.7912   4.6056   -0.0125   0.0333   0.01240 -0.00036    -0.28 cor   -3.43
  f    0.3800   0.0616   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  23.8410   6.0933   -0.0099   0.0340   0.01241 -0.00036     1.99 v+c   -1.44
 E_band         3.47446934 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5473   9.0000            -0.0005            0.00002
 E_band         4.89134797 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985226539314658     
 <SCF>:   QEL    21.908033419947508     
 <SCF>:   QEL    23.001413112002066     
 <SCF>:   QEL    24.081838200420560     
 <SCF>:   QEL    12.997741459605434     
 <SCF>:   QEL    21.920057457970454     
 <SCF>:   QEL    23.012559430078973     
 <SCF>:   QEL    24.093252939147295     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08184   0.08184  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99774  -0.00226   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01256   0.01256   0.00000    2   0.00209  -0.00146
       8   721  24  24.09325   0.09325   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843323

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  2.7561D-04     B =  7.6771D-05
     rms-error for type  2:  V =  2.2624D-04     B =  4.4734D-05
     rms-error for type  3:  V =  1.5728D-04     B =  3.5240D-04
     rms-error for type  4:  V =  1.8820D-04     B =  1.5007D-04
     rms-error for type  5:  V =  3.1152D-04     B =  6.5148D-05
     rms-error for type  6:  V =  9.8138D-05     B =  1.3737D-04
     rms-error for type  7:  V =  2.2406D-04     B =  4.0661D-04
     rms-error for type  8:  V =  2.3302D-04     B =  3.1351D-04
     iter.  41     average:  V =  3.1152D-04     B =  4.0661D-04

     execution time for last iteration        11.205 sec


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


 *******************************************************************************
  41 ERR 0.312E-03 0.407E-03 EF  0.69791  0.00000 D  33.547 M  -0.0005   0.0000
     ETOT      -3090.29843323    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394314     2     2    core     -
          Al     1  13   2  s  1/2      -6.755822     2     4    core     -
          Al     1  13   2  p  1/2      -3.998972
          Al     1  13   2  p  3/2      -3.966639     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632709     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144200     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699950
          Ti     2  22   2  p  3/2     -31.276955     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379623     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695144
          Ti     2  22   3  p  3/2      -1.646986     6    18    core     -

          V      3  23   1  s  1/2    -392.040288     2     2    core     -
          V      3  23   2  s  1/2     -42.995992     2     4    core     -
          V      3  23   2  p  1/2     -36.120302
          V      3  23   2  p  3/2     -35.600013     6    10    core     -
          V      3  23   3  s  1/2      -3.941623     2    12    core     -
          V      3  23   3  p  1/2      -2.085064
          V      3  23   3  p  3/2      -2.023588     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209326     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054610     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742820
          Cr     4  24   2  p  3/2     -40.109228     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493930     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463428
          Cr     4  24   3  p  3/2      -2.386694     6    18    core     -

          Al     5  13   1  s  1/2    -109.400834     2     2    core     -
          Al     5  13   2  s  1/2      -6.760646     2     4    core     -
          Al     5  13   2  p  1/2      -4.003853
          Al     5  13   2  p  3/2      -3.971511     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639303     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707058
          Ti     6  22   2  p  3/2     -31.284066     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385007     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700071
          Ti     6  22   3  p  3/2      -1.651868     6    18    core     -

          V      7  23   1  s  1/2    -392.046678     2     2    core     -
          V      7  23   2  s  1/2     -43.002560     2     4    core     -
          V      7  23   2  p  1/2     -36.126848
          V      7  23   2  p  3/2     -35.606559     6    10    core     -
          V      7  23   3  s  1/2      -3.946998     2    12    core     -
          V      7  23   3  p  1/2      -2.090123
          V      7  23   3  p  3/2      -2.028610     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213532     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058593     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746819
          Cr     8  24   2  p  3/2     -40.113225     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497431     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466752
          Cr     8  24   3  p  3/2      -2.389995     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39431366      -345272.647    -0.997
   1   1s1/2  1/2  -1   1    -109.39431363       345272.643     0.997
                                                     -0.004     0.000

   1   2s1/2 -1/2  -1  12      -6.75582205       -23341.894    -1.000
   1   2s1/2  1/2  -1   2      -6.75582224        23341.891     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96663832        -3545.018    -1.000
   1   2p3/2 -1/2  -2   3      -3.96663849        -1181.657    -0.333
   1   2p1/2 -1/2   1   6      -3.99897215        -6007.117     0.333
   1   2p3/2  1/2  -2   3      -3.96663866         1181.688     0.333
   1   2p1/2  1/2   1   3      -3.99897198         6007.087    -0.333
   1   2p3/2  3/2  -2   2      -3.96663882         3545.018     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63270879     -1761354.635    -0.992
   2   1s1/2  1/2  -1   1    -355.63270851      1761354.636     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14420236      -154129.022    -0.999
   2   2s1/2  1/2  -1   2     -38.14419858       154129.040     0.999
                                                      0.018    -0.000

   2   2p3/2 -3/2  -2  10     -31.27695662       -25846.168    -0.998
   2   2p3/2 -1/2  -2   3     -31.27695559        -8615.442    -0.333
   2   2p1/2 -1/2   1   5     -31.69994960       -45067.524     0.332
   2   2p3/2  1/2  -2   6     -31.27695456         8615.337     0.333
   2   2p1/2  1/2   1   2     -31.69995061        45067.626    -0.332
   2   2p3/2  3/2  -2   2     -31.27695354        25846.171     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37962775       -21234.027    -1.000
   2   3s1/2  1/2  -1   3      -3.37961922        21234.009     1.000
                                                     -0.017     0.000

   2   3p3/2 -3/2  -2  14      -1.64698984        -2969.343    -1.000
   2   3p3/2 -1/2  -2   3      -1.64698730         -989.912    -0.333
   2   3p1/2 -1/2   1   5      -1.69514267        -5192.050     0.333
   2   3p3/2  1/2  -2   3      -1.64698477          989.649     0.333
   2   3p1/2  1/2   1   3      -1.69514523         5192.318    -0.333
   2   3p3/2  3/2  -2   3      -1.64698224         2969.338     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: -0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04028766     -2023733.173    -0.991
   3   1s1/2  1/2  -1   1    -392.04028751      2023733.207     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.99612444      -180156.849    -0.998
   3   2s1/2  1/2  -1   3     -42.99585982       180158.315     0.998
                                                      1.466    -0.000

   3   2p3/2 -3/2  -2   9     -35.60011655       -30275.853    -0.998
   3   2p3/2 -1/2  -2   3     -35.60004724       -10095.373    -0.332
   3   2p1/2 -1/2   1   5     -36.12026850       -53010.008     0.331
   3   2p3/2  1/2  -2   3     -35.59997795        10088.616     0.333
   3   2p1/2  1/2   1   3     -36.12033634        53016.514    -0.332
   3   2p3/2  3/2  -2   3     -35.59990868        30276.101     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94196582       -25397.307    -1.000
   3   3s1/2  1/2  -1   3      -3.94127996        25396.828     1.000
                                                     -0.480     0.000

   3   3p3/2 -3/2  -2  14      -2.02392290        -3601.502    -1.000
   3   3p3/2 -1/2  -2   4      -2.02369788        -1211.692    -0.323
   3   3p1/2 -1/2   1   5      -2.08495309        -6314.621     0.323
   3   3p3/2  1/2  -2   3      -2.02347450         1189.623     0.343
   3   3p1/2  1/2   1   3      -2.08517718         6336.800    -0.343
   3   3p3/2  3/2  -2   3      -2.02325273         3601.389     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.014
                                      (S)             1.020
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000183

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20932829     -2312160.043    -0.990
   4   1s1/2  1/2  -1   2    -430.20932313      2312160.195     0.990
                                                      0.152    -0.000

   4   2s1/2 -1/2  -1   7     -48.05506398      -209106.283    -0.998
   4   2s1/2  1/2  -1   3     -48.05415609       209111.346     0.998
                                                      5.063    -0.000

   4   2p3/2 -3/2  -2   9     -40.10958338       -35186.058    -0.998
   4   2p3/2 -1/2  -2   3     -40.10934608       -11739.887    -0.332
   4   2p1/2 -1/2   1   5     -40.74270385       -61872.393     0.331
   4   2p3/2  1/2  -2   3     -40.10910896        11717.807     0.334
   4   2p1/2  1/2   1   3     -40.74293572        61893.606    -0.333
   4   2p3/2  3/2  -2   3     -40.10887202        35186.912     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49499174       -29945.240    -1.000
   4   3s1/2  1/2  -1   3      -4.49286817        29942.947     1.000
                                                     -2.292     0.000

   4   3p3/2 -3/2  -2  14      -2.38772424        -4285.820    -1.000
   4   3p3/2 -1/2  -2   4      -2.38702483        -1462.188    -0.309
   4   3p1/2 -1/2   1   5      -2.46309504        -7530.337     0.309
   4   3p3/2  1/2  -2   4      -2.38633812         1397.397     0.357
   4   3p1/2  1/2   1   4      -2.46378505         7595.645    -0.357
   4   3p3/2  3/2  -2   3      -2.38566342         4285.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.910
                                      (S)             2.923
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000221

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40083081      -345273.644    -0.997
   5   1s1/2  1/2  -1   2    -109.40083627       345273.642     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.76064319       -23345.461    -1.000
   5   2s1/2  1/2  -1   2      -6.76064888        23345.463     1.000
                                                      0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.97150781        -3545.872    -1.000
   5   2p3/2 -1/2  -2   3      -3.97151008        -1181.750    -0.333
   5   2p1/2 -1/2   1   5      -4.00385421        -6008.741     0.333
   5   2p3/2  1/2  -2   2      -3.97151234         1182.165     0.333
   5   2p1/2  1/2   1   3      -4.00385195         6008.327    -0.333
   5   2p3/2  3/2  -2   2      -3.97151461         3545.872     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    -355.63930400     -1761354.161    -0.992
   6   1s1/2  1/2  -1   2    -355.63930162      1761354.170     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15135540      -154128.864    -0.999
   6   2s1/2  1/2  -1   2     -38.15138789       154128.673     0.999
                                                     -0.191     0.000

   6   2p3/2 -3/2  -2  10     -31.28405405       -25846.038    -0.998
   6   2p3/2 -1/2  -2   4     -31.28406225        -8614.921    -0.333
   6   2p1/2 -1/2   1   5     -31.70706242       -45067.714     0.332
   6   2p3/2  1/2  -2   3     -31.28407046         8615.760     0.333
   6   2p1/2  1/2   1   2     -31.70705440        45066.908    -0.332
   6   2p3/2  3/2  -2   2     -31.28407866        25846.005     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38496020       -21243.747    -1.000
   6   3s1/2  1/2  -1   3      -3.38505392        21243.793     1.000
                                                      0.046    -0.000

   6   3p3/2 -3/2  -2  15      -1.65182219        -2971.571    -1.000
   6   3p3/2 -1/2  -2   3      -1.65185247         -988.956    -0.335
   6   3p1/2 -1/2   1   5      -1.70008635        -5197.576     0.335
   6   3p3/2  1/2  -2   3      -1.65188278          992.105     0.332
   6   3p1/2  1/2   1   3      -1.70005595         5194.413    -0.331
   6   3p3/2  3/2  -2   3      -1.65191313         2971.585     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.135
                                      (S)            -0.136
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000035

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04667823     -2023733.249    -0.991
   7   1s1/2  1/2  -1   1    -392.04667818      2023733.252     0.991
                                                      0.003    -0.000

   7   2s1/2 -1/2  -1   7     -43.00255258      -180157.671    -0.998
   7   2s1/2  1/2  -1   2     -43.00256824       180157.589     0.998
                                                     -0.082     0.000

   7   2p3/2 -3/2  -2   9     -35.60655307       -30275.948    -0.998
   7   2p3/2 -1/2  -2   3     -35.60655714       -10091.782    -0.333
   7   2p1/2 -1/2   1   5     -36.12685012       -53013.386     0.332
   7   2p3/2  1/2  -2   7     -35.60656120        10092.178     0.333
   7   2p1/2  1/2   1   2     -36.12684614        53013.005    -0.332
   7   2p3/2  3/2  -2   2     -35.60656526        30275.933     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94697812       -25404.510    -1.000
   7   3s1/2  1/2  -1   3      -3.94701738        25404.531     1.000
                                                      0.020    -0.000

   7   3p3/2 -3/2  -2  14      -2.02859144        -3603.248    -1.000
   7   3p3/2 -1/2  -2   3      -2.02860407        -1200.460    -0.334
   7   3p1/2 -1/2   1   5      -2.09012939        -6329.586     0.334
   7   3p3/2  1/2  -2   3      -2.02861670         1201.709     0.333
   7   3p1/2  1/2   1   3      -2.09011671         6328.330    -0.332
   7   3p3/2  3/2  -2   3      -2.02862934         3603.256     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:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21352919     -2312160.915    -0.990
   8   1s1/2  1/2  -1   2    -430.21353470      2312160.753     0.990
                                                     -0.162     0.000

   8   2s1/2 -1/2  -1   7     -48.05808480      -209111.956    -0.998
   8   2s1/2  1/2  -1   3     -48.05910076       209106.310     0.998
                                                     -5.647     0.000

   8   2p3/2 -3/2  -2   9     -40.11282723       -35187.040    -0.998
   8   2p3/2 -1/2  -2   3     -40.11309235       -11716.523    -0.334
   8   2p1/2 -1/2   1   5     -40.74694872       -61895.001     0.333
   8   2p3/2  1/2  -2   3     -40.11335769        11741.231     0.332
   8   2p1/2  1/2   1   3     -40.74668925        61871.262    -0.330
   8   2p3/2  3/2  -2   3     -40.11362324        35186.086     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49623544       -29946.900    -1.000
   8   3s1/2  1/2  -1   3      -4.49862666        29949.265     1.000
                                                      2.365    -0.000

   8   3p3/2 -3/2  -2  14      -2.38883200        -4286.349    -1.000
   8   3p3/2 -1/2  -2   4      -2.38959202        -1393.919    -0.360
   8   3p1/2 -1/2   1   5      -2.46715725        -7601.267     0.360
   8   3p3/2  1/2  -2   4      -2.39036730         1467.068     0.306
   8   3p1/2  1/2   1   4      -2.46637855         7527.584    -0.306
   8   3p3/2  3/2  -2   3      -2.39115879         4286.884     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -3.428
                                      (S)            -3.443
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000249


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317875653
                  INT       -0.0317875653     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000067174
                  INT       -0.0000067174     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000844
                  INT        0.0000000844     RAT   1.0000000003
 IT   2  charge   DNS       -0.0377000363
                  INT       -0.0377000363     RAT   1.0000000000
 IT   2  spin     DNS        0.0000298785
                  INT        0.0000298785     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000092151
                  INT       -0.0000092151     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169411394
                  INT       -0.0169411394     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004170291
                  INT       -0.0004170291     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000163681
                  INT        0.0000163681     RAT   1.0000000000
 IT   4  charge   DNS        0.0039456027
                  INT        0.0039456027     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008426127
                  INT       -0.0008426127     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000090412
                  INT        0.0000090412     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321090434
                  INT       -0.0321090434     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000034155
                  INT       -0.0000034155     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002394
                  INT       -0.0000002394     RAT   1.0000000001
 IT   6  charge   DNS       -0.0432209390
                  INT       -0.0432209390     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000550787
                  INT       -0.0000550787     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000076863
                  INT        0.0000076863     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277929971
                  INT       -0.0277929971     RAT   1.0000000000
 IT   7  spin     DNS        0.0001728651
                  INT        0.0001728651     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000059426
                  INT       -0.0000059426     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068594184
                  INT       -0.0068594184     RAT   1.0000000000
 IT   8  spin     DNS        0.0010265177
                  INT        0.0010265177     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000207920
                  INT       -0.0000207920     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000291118
 <SCF>:     TOTDOSEF    33.5469619313  TOTDOSEFX   33.5469619313

 <CHRDNS>:  TOTNOS       9.0000291118  DQ           0.0000291118
 <CHRDNS>:  TOTDOS      33.5469619313  TOTDOSX     33.5469619313


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002911 els.
 E_F CORRECTION     -0.00000087
 NEW FERMI ENERGY    0.69790525


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.23 s     -0.01
  p    1.7453   1.5386    0.0010  -0.0000   0.00007 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0024   0.0002  -0.00023 -0.00000    -0.00 cor   -0.01
  f    0.3858   0.0603    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0040   0.0002  -0.00023 -0.00000    -0.24 v+c   -0.24
 E_band         1.28329812 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.09 s      0.00
  p    2.7675   0.6822   -0.0014   0.0001   0.00005 -0.00000    -0.01 ns     0.00
  d   15.5625   2.5979   -0.0663  -0.0003   0.00325 -0.00005    -0.01 cor    0.00
  f    0.4107   0.0670    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  18.9625   3.9080   -0.0672  -0.0002   0.00324 -0.00005    -0.11 v+c   -0.11
 E_band         2.19481942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.81 s      1.02
  p    2.6212   0.7461   -0.0005  -0.0002   0.00005 -0.00000    -0.00 ns    -0.01
  d   18.6837   3.5886   -0.0594  -0.0090   0.00113  0.00016     0.07 cor    1.01
  f    0.3945   0.0638    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  21.9171   5.0014   -0.0594  -0.0092   0.00113  0.00016    -0.74 v+c    0.28
 E_band         2.84361498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.88 s      2.92
  p    2.5799   0.7836    0.0001  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.5999   4.6030    0.0545  -0.0280  -0.01005  0.00029     0.23 cor    2.91
  f    0.3793   0.0609    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  22.7781   6.0818    0.0552  -0.0286  -0.01006  0.00029    -1.65 v+c    1.26
 E_band         3.48725741 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.37 s     -0.00
  p    1.7201   1.5402    0.0015   0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0014  -0.0003   0.00030  0.00000     0.00 cor   -0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00006 -0.00000    0.00
 sum   4.2316   2.9977    0.0002  -0.0002   0.00029  0.00000     0.37 v+c    0.37
 E_band         1.27711678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.19 s     -0.14
  p    2.5837   0.7005    0.0033  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1374   2.5945    0.0588   0.0008  -0.00230  0.00004     0.01 cor   -0.13
  f    0.4123   0.0676   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  17.3700   3.9201    0.0624   0.0005  -0.00230  0.00004     0.21 v+c    0.07
 E_band         2.18007955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.19 s     -0.06
  p    2.4589   0.7622    0.0033  -0.0002  -0.00006  0.00000     0.01 ns     0.00
  d   18.2760   3.5870    0.0736   0.0024  -0.00256 -0.00003    -0.02 cor   -0.06
  f    0.3957   0.0645   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  21.3656   5.0126    0.0772   0.0021  -0.00257 -0.00002     0.19 v+c    0.13
 E_band         2.82658636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.26 s     -3.44
  p    2.4313   0.7971    0.0023   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.7911   4.6056   -0.0125   0.0333   0.01239 -0.00036    -0.28 cor   -3.43
  f    0.3800   0.0616   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  23.8408   6.0932   -0.0100   0.0340   0.01239 -0.00036     1.98 v+c   -1.45
 E_band         3.47444794 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5470   9.0000            -0.0005            0.00002
 E_band         4.89134274 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985224756024191     
 <SCF>:   QEL    21.908042675517905     
 <SCF>:   QEL    23.001425557588135     
 <SCF>:   QEL    24.081827837934547     
 <SCF>:   QEL    12.997739880517640     
 <SCF>:   QEL    21.920069187058935     
 <SCF>:   QEL    23.012570558237648     
 <SCF>:   QEL    24.093221311266760     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98522  -0.01478   0.00000    1  -0.00208   0.00146
       2   721  22  21.90804  -0.09196  -0.00000    1  -0.00208   0.00146
       3   721  23  23.00143   0.00143   0.00000    1  -0.00208   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00208   0.00146
       5   721  13  12.99774  -0.00226  -0.00000    2   0.00208  -0.00146
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00208  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00208  -0.00146
       8   721  24  24.09322   0.09322   0.00000    2   0.00208  -0.00146

     total energy       -3090.29843321

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  2.6421D-04     B =  7.4200D-05
     rms-error for type  2:  V =  3.0307D-04     B =  4.3400D-05
     rms-error for type  3:  V =  1.4726D-04     B =  3.4498D-04
     rms-error for type  4:  V =  2.3643D-04     B =  1.4783D-04
     rms-error for type  5:  V =  2.9729D-04     B =  6.2825D-05
     rms-error for type  6:  V =  1.9816D-04     B =  1.3442D-04
     rms-error for type  7:  V =  1.1854D-04     B =  3.9730D-04
     rms-error for type  8:  V =  2.3591D-04     B =  3.0514D-04
     iter.  42     average:  V =  3.0307D-04     B =  3.9730D-04

     execution time for last iteration        11.210 sec


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


 *******************************************************************************
  42 ERR 0.303E-03 0.397E-03 EF  0.69791 -0.00000 D  33.547 M  -0.0005   0.0000
     ETOT      -3090.29843321    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394319     2     2    core     -
          Al     1  13   2  s  1/2      -6.755823     2     4    core     -
          Al     1  13   2  p  1/2      -3.998973
          Al     1  13   2  p  3/2      -3.966640     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144211     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699962
          Ti     2  22   2  p  3/2     -31.276967     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379625     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695146
          Ti     2  22   3  p  3/2      -1.646988     6    18    core     -

          V      3  23   1  s  1/2    -392.040303     2     2    core     -
          V      3  23   2  s  1/2     -42.996000     2     4    core     -
          V      3  23   2  p  1/2     -36.120312
          V      3  23   2  p  3/2     -35.600022     6    10    core     -
          V      3  23   3  s  1/2      -3.941624     2    12    core     -
          V      3  23   3  p  1/2      -2.085064
          V      3  23   3  p  3/2      -2.023589     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209354     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054624     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742836
          Cr     4  24   2  p  3/2     -40.109244     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493931     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463429
          Cr     4  24   3  p  3/2      -2.386695     6    18    core     -

          Al     5  13   1  s  1/2    -109.400838     2     2    core     -
          Al     5  13   2  s  1/2      -6.760647     2     4    core     -
          Al     5  13   2  p  1/2      -4.003854
          Al     5  13   2  p  3/2      -3.971512     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639320     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151380     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707068
          Ti     6  22   2  p  3/2     -31.284076     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385009     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700073
          Ti     6  22   3  p  3/2      -1.651869     6    18    core     -

          V      7  23   1  s  1/2    -392.046693     2     2    core     -
          V      7  23   2  s  1/2     -43.002567     2     4    core     -
          V      7  23   2  p  1/2     -36.126856
          V      7  23   2  p  3/2     -35.606567     6    10    core     -
          V      7  23   3  s  1/2      -3.946998     2    12    core     -
          V      7  23   3  p  1/2      -2.090124
          V      7  23   3  p  3/2      -2.028611     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213562     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058608     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746836
          Cr     8  24   2  p  3/2     -40.113242     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497433     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466754
          Cr     8  24   3  p  3/2      -2.389997     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39431920      -345272.653    -0.997
   1   1s1/2  1/2  -1   1    -109.39431911       345272.649     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.75582327       -23341.895    -1.000
   1   2s1/2  1/2  -1   2      -6.75582338        23341.892     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96663964        -3545.019    -1.000
   1   2p3/2 -1/2  -2   3      -3.96663978        -1181.660    -0.333
   1   2p1/2 -1/2   1   6      -3.99897341        -6007.115     0.333
   1   2p3/2  1/2  -2   3      -3.96663992         1181.685     0.333
   1   2p1/2  1/2   1   3      -3.99897328         6007.090    -0.333
   1   2p3/2  3/2  -2   2      -3.96664006         3545.018     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    -355.63272850     -1761354.647    -0.992
   2   1s1/2  1/2  -1   1    -355.63272824      1761354.648     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14421290      -154129.041    -0.999
   2   2s1/2  1/2  -1   2     -38.14420893       154129.061     0.999
                                                      0.020    -0.000

   2   2p3/2 -3/2  -2  10     -31.27696819       -25846.172    -0.998
   2   2p3/2 -1/2  -2   3     -31.27696712        -8615.446    -0.333
   2   2p1/2 -1/2   1   5     -31.69996116       -45067.529     0.332
   2   2p3/2  1/2  -2   6     -31.27696604         8615.336     0.333
   2   2p1/2  1/2   1   2     -31.69996221        45067.636    -0.332
   2   2p3/2  3/2  -2   2     -31.27696497        25846.175     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37962993       -21234.038    -1.000
   2   3s1/2  1/2  -1   3      -3.37962084        21234.021     1.000
                                                     -0.017     0.000

   2   3p3/2 -3/2  -2  14      -1.64699174        -2969.346    -1.000
   2   3p3/2 -1/2  -2   3      -1.64698903         -989.922    -0.333
   2   3p1/2 -1/2   1   5      -1.69514425        -5192.044     0.333
   2   3p3/2  1/2  -2   3      -1.64698632          989.640     0.333
   2   3p1/2  1/2   1   3      -1.69514699         5192.331    -0.333
   2   3p3/2  3/2  -2   3      -1.64698360         2969.341     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04030354     -2023733.184    -0.991
   3   1s1/2  1/2  -1   1    -392.04030339      2023733.218     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.99613189      -180156.871    -0.998
   3   2s1/2  1/2  -1   3     -42.99586858       180158.329     0.998
                                                      1.458    -0.000

   3   2p3/2 -3/2  -2   9     -35.60012506       -30275.857    -0.998
   3   2p3/2 -1/2  -2   3     -35.60005610       -10095.357    -0.332
   3   2p1/2 -1/2   1   5     -36.12027777       -53010.031     0.331
   3   2p3/2  1/2  -2   3     -35.59998715        10088.634     0.333
   3   2p1/2  1/2   1   3     -36.12034527        53016.505    -0.332
   3   2p3/2  3/2  -2   3     -35.59991822        30276.104     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94196509       -25397.314    -1.000
   3   3s1/2  1/2  -1   3      -3.94128261        25396.837     1.000
                                                     -0.477     0.000

   3   3p3/2 -3/2  -2  14      -2.02392208        -3601.504    -1.000
   3   3p3/2 -1/2  -2   4      -2.02369817        -1211.636    -0.324
   3   3p1/2 -1/2   1   5      -2.08495449        -6314.680     0.323
   3   3p3/2  1/2  -2   3      -2.02347590         1189.676     0.343
   3   3p1/2  1/2   1   3      -2.08517747         6336.750    -0.343
   3   3p3/2  3/2  -2   3      -2.02325522         3601.391     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.009
                                      (S)             1.015
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000182

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20935656     -2312160.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20935140      2312160.214     0.990
                                                      0.152    -0.000

   4   2s1/2 -1/2  -1   7     -48.05507703      -209106.324    -0.998
   4   2s1/2  1/2  -1   3     -48.05417118       209111.375     0.998
                                                      5.052    -0.000

   4   2p3/2 -3/2  -2   9     -40.10959842       -35186.066    -0.998
   4   2p3/2 -1/2  -2   3     -40.10936166       -11739.865    -0.332
   4   2p1/2 -1/2   1   5     -40.74272010       -61872.430     0.331
   4   2p3/2  1/2  -2   3     -40.10912507        11717.834     0.334
   4   2p1/2  1/2   1   3     -40.74295145        61893.595    -0.333
   4   2p3/2  3/2  -2   3     -40.10888865        35186.919     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49499091       -29945.249    -1.000
   4   3s1/2  1/2  -1   3      -4.49287189        29942.964     1.000
                                                     -2.285     0.000

   4   3p3/2 -3/2  -2  14      -2.38772339        -4285.822    -1.000
   4   3p3/2 -1/2  -2   4      -2.38702549        -1462.115    -0.309
   4   3p1/2 -1/2   1   5      -2.46309709        -7530.416     0.309
   4   3p3/2  1/2  -2   4      -2.38634022         1397.461     0.357
   4   3p1/2  1/2   1   4      -2.46378565         7595.585    -0.357
   4   3p3/2  3/2  -2   3      -2.38566692         4285.306     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.905
                                      (S)             2.918
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000221

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40083559      -345273.650    -0.997
   5   1s1/2  1/2  -1   2    -109.40084098       345273.648     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.76064439       -23345.462    -1.000
   5   2s1/2  1/2  -1   2      -6.76065001        23345.463     1.000
                                                      0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.97150906        -3545.873    -1.000
   5   2p3/2 -1/2  -2   3      -3.97151130        -1181.753    -0.333
   5   2p1/2 -1/2   1   5      -4.00385541        -6008.739     0.333
   5   2p3/2  1/2  -2   2      -3.97151353         1182.162     0.333
   5   2p1/2  1/2   1   3      -4.00385317         6008.330    -0.333
   5   2p3/2  3/2  -2   2      -3.97151576         3545.872     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    -355.63932129     -1761354.173    -0.992
   6   1s1/2  1/2  -1   2    -355.63931893      1761354.182     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15136431      -154128.881    -0.999
   6   2s1/2  1/2  -1   2     -38.15139634       154128.692     0.999
                                                     -0.189     0.000

   6   2p3/2 -3/2  -2  10     -31.28406388       -25846.042    -0.998
   6   2p3/2 -1/2  -2   4     -31.28407197        -8614.928    -0.333
   6   2p1/2 -1/2   1   5     -31.70707209       -45067.715     0.332
   6   2p3/2  1/2  -2   3     -31.28408005         8615.755     0.333
   6   2p1/2  1/2   1   2     -31.70706419        45066.921    -0.332
   6   2p3/2  3/2  -2   2     -31.28408814        25846.009     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38496243       -21243.755    -1.000
   6   3s1/2  1/2  -1   3      -3.38505480        21243.801     1.000
                                                      0.046    -0.000

   6   3p3/2 -3/2  -2  15      -1.65182423        -2971.572    -1.000
   6   3p3/2 -1/2  -2   3      -1.65185406         -988.980    -0.335
   6   3p1/2 -1/2   1   5      -1.70008752        -5197.556     0.335
   6   3p3/2  1/2  -2   3      -1.65188392          992.082     0.332
   6   3p1/2  1/2   1   3      -1.70005756         5194.440    -0.331
   6   3p3/2  3/2  -2   3      -1.65191383         2971.587     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.133
                                      (S)            -0.134
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000034

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04669270     -2023733.260    -0.991
   7   1s1/2  1/2  -1   1    -392.04669264      2023733.263     0.991
                                                      0.003    -0.000

   7   2s1/2 -1/2  -1   7     -43.00255878      -180157.692    -0.998
   7   2s1/2  1/2  -1   2     -43.00257593       180157.601     0.998
                                                     -0.090     0.000

   7   2p3/2 -3/2  -2   9     -35.60656031       -30275.952    -0.998
   7   2p3/2 -1/2  -2   3     -35.60656476       -10091.764    -0.333
   7   2p1/2 -1/2   1   5     -36.12685820       -53013.411     0.332
   7   2p3/2  1/2  -2   7     -35.60656922        10092.199     0.333
   7   2p1/2  1/2   1   2     -36.12685384        53012.993    -0.332
   7   2p3/2  3/2  -2   2     -35.60657367        30275.936     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94697693       -25404.515    -1.000
   7   3s1/2  1/2  -1   3      -3.94702006        25404.538     1.000
                                                      0.023    -0.000

   7   3p3/2 -3/2  -2  14      -2.02859022        -3603.249    -1.000
   7   3p3/2 -1/2  -2   3      -2.02860411        -1200.399    -0.334
   7   3p1/2 -1/2   1   5      -2.09013072        -6329.650     0.334
   7   3p3/2  1/2  -2   3      -2.02861800         1201.771     0.333
   7   3p1/2  1/2   1   3      -2.09011677         6328.270    -0.332
   7   3p3/2  3/2  -2   3      -2.02863191         3603.257     1.000
                                                      0.000    -0.000

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


          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    -430.21355898     -2312160.935    -0.990
   8   1s1/2  1/2  -1   2    -430.21356448      2312160.773     0.990
                                                     -0.162     0.000

   8   2s1/2 -1/2  -1   7     -48.05810016      -209111.991    -0.998
   8   2s1/2  1/2  -1   3     -48.05911567       209106.346     0.998
                                                     -5.644     0.000

   8   2p3/2 -3/2  -2   9     -40.11284437       -35187.047    -0.998
   8   2p3/2 -1/2  -2   3     -40.11310937       -11716.531    -0.334
   8   2p1/2 -1/2   1   5     -40.74696578       -61895.009     0.333
   8   2p3/2  1/2  -2   3     -40.11337459        11741.228     0.332
   8   2p1/2  1/2   1   3     -40.74670642        61871.280    -0.330
   8   2p3/2  3/2  -2   3     -40.11364002        35186.094     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49623816       -29946.913    -1.000
   8   3s1/2  1/2  -1   3      -4.49862813        29949.280     1.000
                                                      2.367    -0.000

   8   3p3/2 -3/2  -2  14      -2.38883460        -4286.351    -1.000
   8   3p3/2 -1/2  -2   4      -2.38959421        -1393.938    -0.360
   8   3p1/2 -1/2   1   5      -2.46715903        -7601.253     0.360
   8   3p3/2  1/2  -2   4      -2.39036906         1467.046     0.306
   8   3p1/2  1/2   1   4      -2.46638076         7527.610    -0.306
   8   3p3/2  3/2  -2   3      -2.39116010         4286.887     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -3.424
                                      (S)            -3.439
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000249


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317875223
                  INT       -0.0317875223     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000067459
                  INT       -0.0000067459     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000866
                  INT        0.0000000866     RAT   0.9999999998
 IT   2  charge   DNS       -0.0377004238
                  INT       -0.0377004238     RAT   1.0000000000
 IT   2  spin     DNS        0.0000297481
                  INT        0.0000297481     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000092267
                  INT       -0.0000092267     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169415899
                  INT       -0.0169415899     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004161602
                  INT       -0.0004161602     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000162936
                  INT        0.0000162936     RAT   1.0000000000
 IT   4  charge   DNS        0.0039455639
                  INT        0.0039455639     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008417522
                  INT       -0.0008417522     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000090056
                  INT        0.0000090056     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321090138
                  INT       -0.0321090138     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000034359
                  INT       -0.0000034359     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002373
                  INT       -0.0000002373     RAT   0.9999999999
 IT   6  charge   DNS       -0.0432212008
                  INT       -0.0432212008     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000552792
                  INT       -0.0000552792     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000076687
                  INT        0.0000076687     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277932194
                  INT       -0.0277932194     RAT   1.0000000000
 IT   7  spin     DNS        0.0001732386
                  INT        0.0001732386     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000060060
                  INT       -0.0000060060     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068588988
                  INT       -0.0068588988     RAT   1.0000000000
 IT   8  spin     DNS        0.0010251030
                  INT        0.0010251030     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000207989
                  INT       -0.0000207989     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000169438
 <SCF>:     TOTDOSEF    33.5471160009  TOTDOSEFX   33.5471160009

 <CHRDNS>:  TOTNOS       9.0000169438  DQ           0.0000169438
 <CHRDNS>:  TOTDOS      33.5471160009  TOTDOSX     33.5471160009


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001694 els.
 E_F CORRECTION     -0.00000051
 NEW FERMI ENERGY    0.69790474


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.23 s     -0.01
  p    1.7453   1.5386    0.0010  -0.0000   0.00007 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0024   0.0002  -0.00023 -0.00000    -0.00 cor   -0.01
  f    0.3858   0.0603    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0040   0.0002  -0.00023 -0.00000    -0.24 v+c   -0.24
 E_band         1.28329651 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.10 s      0.00
  p    2.7676   0.6822   -0.0014   0.0001   0.00005 -0.00000    -0.01 ns     0.00
  d   15.5625   2.5979   -0.0663  -0.0003   0.00324 -0.00005    -0.01 cor    0.00
  f    0.4107   0.0670    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  18.9626   3.9080   -0.0672  -0.0002   0.00324 -0.00005    -0.11 v+c   -0.11
 E_band         2.19481635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.81 s      1.01
  p    2.6212   0.7461   -0.0005  -0.0002   0.00005 -0.00000    -0.00 ns    -0.01
  d   18.6838   3.5886   -0.0595  -0.0089   0.00114  0.00016     0.07 cor    1.01
  f    0.3945   0.0638    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0595  -0.0091   0.00114  0.00016    -0.73 v+c    0.28
 E_band         2.84360821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.88 s      2.92
  p    2.5799   0.7836    0.0001  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6000   4.6030    0.0544  -0.0280  -0.01003  0.00029     0.23 cor    2.91
  f    0.3793   0.0609    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  22.7783   6.0818    0.0550  -0.0286  -0.01004  0.00029    -1.65 v+c    1.26
 E_band         3.48725648 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.37 s     -0.00
  p    1.7201   1.5402    0.0015   0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0014  -0.0003   0.00030  0.00000     0.00 cor   -0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00006 -0.00000    0.00
 sum   4.2316   2.9977    0.0002  -0.0002   0.00029  0.00000     0.37 v+c    0.37
 E_band         1.27711511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.19 s     -0.13
  p    2.5837   0.7005    0.0033  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1375   2.5945    0.0586   0.0008  -0.00229  0.00004     0.01 cor   -0.13
  f    0.4123   0.0676   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  17.3701   3.9201    0.0622   0.0005  -0.00229  0.00004     0.20 v+c    0.07
 E_band         2.18007660 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.20 s     -0.06
  p    2.4589   0.7622    0.0032  -0.0002  -0.00006  0.00000     0.01 ns     0.00
  d   18.2761   3.5870    0.0735   0.0024  -0.00255 -0.00003    -0.02 cor   -0.06
  f    0.3957   0.0645   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  21.3657   5.0126    0.0770   0.0022  -0.00256 -0.00003     0.19 v+c    0.12
 E_band         2.82658044 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.26 s     -3.44
  p    2.4313   0.7971    0.0023   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.7911   4.6056   -0.0126   0.0333   0.01238 -0.00036    -0.28 cor   -3.42
  f    0.3800   0.0616   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  23.8409   6.0932   -0.0100   0.0340   0.01238 -0.00036     1.98 v+c   -1.45
 E_band         3.47445718 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5471   9.0000            -0.0005            0.00002
 E_band         4.89133928 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985223856700104     
 <SCF>:   QEL    21.908039721588260     
 <SCF>:   QEL    23.001417234583641     
 <SCF>:   QEL    24.081830768511299     
 <SCF>:   QEL    12.997738751660158     
 <SCF>:   QEL    21.920066354293400     
 <SCF>:   QEL    23.012563518483240     
 <SCF>:   QEL    24.093241807290472     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98522  -0.01478  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90804  -0.09196  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00142   0.00142   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99774  -0.00226  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01256   0.01256   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843319

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  2.5547D-04     B =  7.2553D-05
     rms-error for type  2:  V =  2.8442D-04     B =  4.2576D-05
     rms-error for type  3:  V =  1.3107D-04     B =  3.4016D-04
     rms-error for type  4:  V =  1.9772D-04     B =  1.4658D-04
     rms-error for type  5:  V =  2.8583D-04     B =  6.1338D-05
     rms-error for type  6:  V =  1.4697D-04     B =  1.3249D-04
     rms-error for type  7:  V =  1.7481D-04     B =  3.9124D-04
     rms-error for type  8:  V =  1.5018D-04     B =  2.9985D-04
     iter.  43     average:  V =  2.8583D-04     B =  3.9124D-04

     execution time for last iteration        11.198 sec


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


 *******************************************************************************
  43 ERR 0.286E-03 0.391E-03 EF  0.69790 -0.00000 D  33.547 M  -0.0005   0.0000
     ETOT      -3090.29843319    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394328     2     2    core     -
          Al     1  13   2  s  1/2      -6.755825     2     4    core     -
          Al     1  13   2  p  1/2      -3.998975
          Al     1  13   2  p  3/2      -3.966642     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632759     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144227     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699979
          Ti     2  22   2  p  3/2     -31.276984     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379628     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695148
          Ti     2  22   3  p  3/2      -1.646990     6    18    core     -

          V      3  23   1  s  1/2    -392.040328     2     2    core     -
          V      3  23   2  s  1/2     -42.996013     2     4    core     -
          V      3  23   2  p  1/2     -36.120326
          V      3  23   2  p  3/2     -35.600036     6    10    core     -
          V      3  23   3  s  1/2      -3.941626     2    12    core     -
          V      3  23   3  p  1/2      -2.085066
          V      3  23   3  p  3/2      -2.023590     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209397     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054645     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742860
          Cr     4  24   2  p  3/2     -40.109267     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493933     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463431
          Cr     4  24   3  p  3/2      -2.386697     6    18    core     -

          Al     5  13   1  s  1/2    -109.400846     2     2    core     -
          Al     5  13   2  s  1/2      -6.760649     2     4    core     -
          Al     5  13   2  p  1/2      -4.003856
          Al     5  13   2  p  3/2      -3.971514     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639347     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151394     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707083
          Ti     6  22   2  p  3/2     -31.284091     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385011     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700075
          Ti     6  22   3  p  3/2      -1.651871     6    18    core     -

          V      7  23   1  s  1/2    -392.046715     2     2    core     -
          V      7  23   2  s  1/2     -43.002579     2     4    core     -
          V      7  23   2  p  1/2     -36.126869
          V      7  23   2  p  3/2     -35.606580     6    10    core     -
          V      7  23   3  s  1/2      -3.947000     2    12    core     -
          V      7  23   3  p  1/2      -2.090125
          V      7  23   3  p  3/2      -2.028613     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213606     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058629     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746860
          Cr     8  24   2  p  3/2     -40.113266     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497435     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466756
          Cr     8  24   3  p  3/2      -2.389999     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39432775      -345272.663    -0.997
   1   1s1/2  1/2  -1   1    -109.39432755       345272.659     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.75582513       -23341.897    -1.000
   1   2s1/2  1/2  -1   1      -6.75582513        23341.895     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96664166        -3545.020    -1.000
   1   2p3/2 -1/2  -2   3      -3.96664175        -1181.665    -0.333
   1   2p1/2 -1/2   1   6      -3.99897534        -6007.112     0.333
   1   2p3/2  1/2  -2   2      -3.96664184         1181.681     0.333
   1   2p1/2  1/2   1   3      -3.99897525         6007.096    -0.333
   1   2p3/2  3/2  -2   2      -3.96664193         3545.019     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    -355.63275877     -1761354.666    -0.992
   2   1s1/2  1/2  -1   1    -355.63275854      1761354.667     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14422905      -154129.071    -0.999
   2   2s1/2  1/2  -1   2     -38.14422479       154129.092     0.999
                                                      0.021    -0.000

   2   2p3/2 -3/2  -2  10     -31.27698595       -25846.178    -0.998
   2   2p3/2 -1/2  -2   3     -31.27698480        -8615.452    -0.333
   2   2p1/2 -1/2   1   5     -31.69997888       -45067.537     0.332
   2   2p3/2  1/2  -2   6     -31.27698365         8615.334     0.333
   2   2p1/2  1/2   1   2     -31.69998001        45067.651    -0.332
   2   2p3/2  3/2  -2   2     -31.27698250        25846.182     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37963326       -21234.055    -1.000
   2   3s1/2  1/2  -1   3      -3.37962330        21234.038     1.000
                                                     -0.018     0.000

   2   3p3/2 -3/2  -2  14      -1.64699465        -2969.349    -1.000
   2   3p3/2 -1/2  -2   3      -1.64699165         -989.938    -0.333
   2   3p1/2 -1/2   1   5      -1.69514665        -5192.036     0.333
   2   3p3/2  1/2  -2   3      -1.64698866          989.626     0.333
   2   3p1/2  1/2   1   3      -1.69514968         5192.352    -0.333
   2   3p3/2  3/2  -2   3      -1.64698566         2969.344     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04032846     -2023733.201    -0.991
   3   1s1/2  1/2  -1   1    -392.04032831      2023733.234     0.991
                                                      0.033    -0.000

   3   2s1/2 -1/2  -1   7     -42.99614378      -180156.904    -0.998
   3   2s1/2  1/2  -1   3     -42.99588255       180158.351     0.998
                                                      1.447    -0.000

   3   2p3/2 -3/2  -2   9     -35.60013859       -30275.864    -0.998
   3   2p3/2 -1/2  -2   3     -35.60007016       -10095.333    -0.332
   3   2p1/2 -1/2   1   5     -36.12029249       -53010.067     0.331
   3   2p3/2  1/2  -2   3     -35.60000176        10088.662     0.333
   3   2p1/2  1/2   1   3     -36.12035946        53016.490    -0.332
   3   2p3/2  3/2  -2   3     -35.59993338        30276.109     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94196423       -25397.325    -1.000
   3   3s1/2  1/2  -1   3      -3.94128714        25396.852     1.000
                                                     -0.473     0.000

   3   3p3/2 -3/2  -2  14      -2.02392108        -3601.506    -1.000
   3   3p3/2 -1/2  -2   4      -2.02369895        -1211.547    -0.324
   3   3p1/2 -1/2   1   5      -2.08495702        -6314.775     0.323
   3   3p3/2  1/2  -2   3      -2.02347843         1189.761     0.343
   3   3p1/2  1/2   1   3      -2.08517824         6336.670    -0.343
   3   3p3/2  3/2  -2   3      -2.02325948         3601.394     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.002
                                      (S)             1.007
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000181

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20939957     -2312160.092    -0.990
   4   1s1/2  1/2  -1   2    -430.20939441      2312160.243     0.990
                                                      0.151    -0.000

   4   2s1/2 -1/2  -1   7     -48.05509654      -209106.386    -0.998
   4   2s1/2  1/2  -1   3     -48.05419392       209111.419     0.998
                                                      5.033    -0.000

   4   2p3/2 -3/2  -2   9     -40.10962101       -35186.079    -0.998
   4   2p3/2 -1/2  -2   3     -40.10938510       -11739.829    -0.332
   4   2p1/2 -1/2   1   5     -40.74274459       -61872.487     0.331
   4   2p3/2  1/2  -2   3     -40.10914935        11717.876     0.334
   4   2p1/2  1/2   1   3     -40.74297512        61893.578    -0.333
   4   2p3/2  3/2  -2   3     -40.10891377        35186.929     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49498905       -29945.262    -1.000
   4   3s1/2  1/2  -1   3      -4.49287730        29942.989     1.000
                                                     -2.273     0.000

   4   3p3/2 -3/2  -2  14      -2.38772154        -4285.824    -1.000
   4   3p3/2 -1/2  -2   4      -2.38702604        -1461.999    -0.309
   4   3p1/2 -1/2   1   5      -2.46309986        -7530.541     0.309
   4   3p3/2  1/2  -2   4      -2.38634307         1397.563     0.357
   4   3p1/2  1/2   1   4      -2.46378609         7595.490    -0.356
   4   3p3/2  3/2  -2   3      -2.38567200         4285.311     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.898
                                      (S)             2.911
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000220

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40084311      -345273.659    -0.997
   5   1s1/2  1/2  -1   2    -109.40084839       345273.657     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.76064636       -23345.462    -1.000
   5   2s1/2  1/2  -1   2      -6.76065187        23345.464     1.000
                                                      0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.97151111        -3545.873    -1.000
   5   2p3/2 -1/2  -2   3      -3.97151330        -1181.757    -0.333
   5   2p1/2 -1/2   1   5      -4.00385736        -6008.735     0.333
   5   2p3/2  1/2  -2   2      -3.97151548         1182.158     0.333
   5   2p1/2  1/2   1   3      -4.00385518         6008.335    -0.333
   5   2p3/2  3/2  -2   2      -3.97151767         3545.873     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    -355.63934802     -1761354.191    -0.992
   6   1s1/2  1/2  -1   2    -355.63934570      1761354.200     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15137815      -154128.906    -0.999
   6   2s1/2  1/2  -1   2     -38.15140945       154128.722     0.999
                                                     -0.184     0.000

   6   2p3/2 -3/2  -2  10     -31.28407913       -25846.047    -0.998
   6   2p3/2 -1/2  -2   3     -31.28408703        -8614.940    -0.333
   6   2p1/2 -1/2   1   5     -31.70708708       -45067.716     0.332
   6   2p3/2  1/2  -2   3     -31.28409493         8615.748     0.333
   6   2p1/2  1/2   1   2     -31.70707936        45066.940    -0.332
   6   2p3/2  3/2  -2   2     -31.28410283        25846.016     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38496603       -21243.768    -1.000
   6   3s1/2  1/2  -1   3      -3.38505624        21243.813     1.000
                                                      0.045    -0.000

   6   3p3/2 -3/2  -2  15      -1.65182751        -2971.575    -1.000
   6   3p3/2 -1/2  -2   3      -1.65185664         -989.017    -0.335
   6   3p1/2 -1/2   1   5      -1.70008944        -5197.524     0.335
   6   3p3/2  1/2  -2   3      -1.65188580          992.046     0.332
   6   3p1/2  1/2   1   3      -1.70006019         5194.481    -0.331
   6   3p3/2  3/2  -2   3      -1.65191500         2971.589     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000032

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04671553     -2023733.276    -0.991
   7   1s1/2  1/2  -1   1    -392.04671547      2023733.279     0.991
                                                      0.003    -0.000

   7   2s1/2 -1/2  -1   7     -43.00256882      -180157.724    -0.998
   7   2s1/2  1/2  -1   2     -43.00258834       180157.621     0.998
                                                     -0.103     0.000

   7   2p3/2 -3/2  -2   9     -35.60657195       -30275.959    -0.998
   7   2p3/2 -1/2  -2   3     -35.60657702       -10091.736    -0.333
   7   2p1/2 -1/2   1   5     -36.12687118       -53013.450     0.332
   7   2p3/2  1/2  -2   2     -35.60658209        10092.231     0.333
   7   2p1/2  1/2   1   2     -36.12686621        53012.973    -0.332
   7   2p3/2  3/2  -2   2     -35.60658717        30275.941     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94697545       -25404.521    -1.000
   7   3s1/2  1/2  -1   3      -3.94702470        25404.549     1.000
                                                      0.028    -0.000

   7   3p3/2 -3/2  -2  14      -2.02858869        -3603.250    -1.000
   7   3p3/2 -1/2  -2   3      -2.02860458        -1200.301    -0.334
   7   3p1/2 -1/2   1   5      -2.09013322        -6329.752     0.334
   7   3p3/2  1/2  -2   3      -2.02862047         1201.871     0.333
   7   3p1/2  1/2   1   3      -2.09011727         6328.174    -0.332
   7   3p3/2  3/2  -2   3      -2.02863636         3603.260     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.073
                                      (S)            -0.073
  *********************************************************


          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    -430.21360281     -2312160.965    -0.990
   8   1s1/2  1/2  -1   2    -430.21360829      2312160.803     0.990
                                                     -0.162     0.000

   8   2s1/2 -1/2  -1   7     -48.05812179      -209112.044    -0.998
   8   2s1/2  1/2  -1   3     -48.05913657       209106.403     0.998
                                                     -5.641     0.000

   8   2p3/2 -3/2  -2   9     -40.11286874       -35187.059    -0.998
   8   2p3/2 -1/2  -2   3     -40.11313354       -11716.544    -0.334
   8   2p1/2 -1/2   1   5     -40.74698999       -61895.021     0.333
   8   2p3/2  1/2  -2   3     -40.11339856        11741.223     0.332
   8   2p1/2  1/2   1   3     -40.74673082        61871.310    -0.330
   8   2p3/2  3/2  -2   3     -40.11366380        35186.106     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49624079       -29946.931    -1.000
   8   3s1/2  1/2  -1   3      -4.49862873        29949.300     1.000
                                                      2.369    -0.000

   8   3p3/2 -3/2  -2  14      -2.38883712        -4286.355    -1.000
   8   3p3/2 -1/2  -2   4      -2.38959606        -1393.969    -0.360
   8   3p1/2 -1/2   1   5      -2.46716019        -7601.230     0.360
   8   3p3/2  1/2  -2   4      -2.39037020         1467.012     0.306
   8   3p1/2  1/2   1   4      -2.46638261         7527.653    -0.306
   8   3p3/2  3/2  -2   3      -2.39116052         4286.891     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -3.418
                                      (S)            -3.434
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000249


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317875123
                  INT       -0.0317875123     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000067909
                  INT       -0.0000067909     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000903
                  INT        0.0000000903     RAT   1.0000000001
 IT   2  charge   DNS       -0.0377003768
                  INT       -0.0377003768     RAT   1.0000000000
 IT   2  spin     DNS        0.0000295420
                  INT        0.0000295420     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000092447
                  INT       -0.0000092447     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169414984
                  INT       -0.0169414984     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004147759
                  INT       -0.0004147759     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000161752
                  INT        0.0000161752     RAT   1.0000000000
 IT   4  charge   DNS        0.0039455955
                  INT        0.0039455955     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008403610
                  INT       -0.0008403610     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000089486
                  INT        0.0000089486     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321090018
                  INT       -0.0321090018     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000034683
                  INT       -0.0000034683     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002340
                  INT       -0.0000002340     RAT   1.0000000001
 IT   6  charge   DNS       -0.0432211756
                  INT       -0.0432211756     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000555913
                  INT       -0.0000555913     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000076406
                  INT        0.0000076406     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277931350
                  INT       -0.0277931350     RAT   1.0000000000
 IT   7  spin     DNS        0.0001738324
                  INT        0.0001738324     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000061065
                  INT       -0.0000061065     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590306
                  INT       -0.0068590306     RAT   1.0000000000
 IT   8  spin     DNS        0.0010228343
                  INT        0.0010228343     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000208112
                  INT       -0.0000208112     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000212544
 <SCF>:     TOTDOSEF    33.5471341377  TOTDOSEFX   33.5471341377

 <CHRDNS>:  TOTNOS       9.0000212544  DQ           0.0000212544
 <CHRDNS>:  TOTDOS      33.5471341377  TOTDOSX     33.5471341377


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002125 els.
 E_F CORRECTION     -0.00000063
 NEW FERMI ENERGY    0.69790411


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.24 s     -0.01
  p    1.7453   1.5386    0.0010  -0.0000   0.00007 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0024   0.0002  -0.00023 -0.00000    -0.00 cor   -0.01
  f    0.3858   0.0603    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0040   0.0002  -0.00023 -0.00000    -0.24 v+c   -0.25
 E_band         1.28329466 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.10 s      0.00
  p    2.7676   0.6822   -0.0014   0.0001   0.00005 -0.00000    -0.01 ns     0.00
  d   15.5626   2.5979   -0.0663  -0.0003   0.00324 -0.00005    -0.01 cor    0.00
  f    0.4107   0.0670    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  18.9626   3.9080   -0.0673  -0.0002   0.00323 -0.00005    -0.11 v+c   -0.11
 E_band         2.19481471 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.80 s      1.01
  p    2.6212   0.7461   -0.0005  -0.0002   0.00005 -0.00000    -0.00 ns    -0.01
  d   18.6838   3.5886   -0.0596  -0.0089   0.00115  0.00016     0.07 cor    1.00
  f    0.3945   0.0638    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0596  -0.0091   0.00115  0.00016    -0.73 v+c    0.27
 E_band         2.84360640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.88 s      2.91
  p    2.5799   0.7836    0.0001  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6000   4.6030    0.0541  -0.0279  -0.01000  0.00029     0.23 cor    2.90
  f    0.3793   0.0609    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  22.7782   6.0818    0.0547  -0.0285  -0.01000  0.00029    -1.65 v+c    1.25
 E_band         3.48725388 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.37 s     -0.00
  p    1.7201   1.5402    0.0015   0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9120   0.3504   -0.0014  -0.0003   0.00030  0.00000     0.00 cor   -0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00006 -0.00000    0.00
 sum   4.2316   2.9977    0.0002  -0.0002   0.00029  0.00000     0.37 v+c    0.37
 E_band         1.27711330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.19 s     -0.13
  p    2.5837   0.7005    0.0033  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1375   2.5945    0.0584   0.0007  -0.00229  0.00004     0.01 cor   -0.13
  f    0.4123   0.0676   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  17.3701   3.9201    0.0619   0.0005  -0.00229  0.00004     0.20 v+c    0.07
 E_band         2.18007579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.20 s     -0.07
  p    2.4589   0.7622    0.0032  -0.0002  -0.00006  0.00000     0.01 ns     0.00
  d   18.2761   3.5870    0.0733   0.0025  -0.00253 -0.00003    -0.02 cor   -0.07
  f    0.3957   0.0645   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  21.3657   5.0126    0.0767   0.0022  -0.00254 -0.00003     0.19 v+c    0.12
 E_band         2.82657956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.25 s     -3.43
  p    2.4313   0.7971    0.0023   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.7912   4.6056   -0.0126   0.0332   0.01237 -0.00036    -0.28 cor   -3.42
  f    0.3800   0.0616   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  23.8409   6.0932   -0.0101   0.0339   0.01237 -0.00036     1.97 v+c   -1.45
 E_band         3.47445153 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5471   9.0000            -0.0004            0.00002
 E_band         4.89133508 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985223269468944     
 <SCF>:   QEL    21.908039406085578     
 <SCF>:   QEL    23.001418127306529     
 <SCF>:   QEL    24.081831376146734     
 <SCF>:   QEL    12.997738398437203     
 <SCF>:   QEL    21.920067832725927     
 <SCF>:   QEL    23.012566436099583     
 <SCF>:   QEL    24.093236686173647     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98522  -0.01478   0.00000    1  -0.00209   0.00146
       2   721  22  21.90804  -0.09196   0.00000    1  -0.00209   0.00146
       3   721  23  23.00142   0.00142   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99774  -0.00226   0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843317

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750648
 *******************************************************************************

     rms-error for type  1:  V =  2.4315D-04     B =  6.9964D-05
     rms-error for type  2:  V =  2.7002D-04     B =  4.1324D-05
     rms-error for type  3:  V =  1.2588D-04     B =  3.3255D-04
     rms-error for type  4:  V =  1.8715D-04     B =  1.4492D-04
     rms-error for type  5:  V =  2.7104D-04     B =  5.9005D-05
     rms-error for type  6:  V =  1.5761D-04     B =  1.2942D-04
     rms-error for type  7:  V =  1.4184D-04     B =  3.8166D-04
     rms-error for type  8:  V =  1.3963D-04     B =  2.9156D-04
     iter.  44     average:  V =  2.7104D-04     B =  3.8166D-04

     execution time for last iteration        11.211 sec


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


 *******************************************************************************
  44 ERR 0.271E-03 0.382E-03 EF  0.69790 -0.00000 D  33.547 M  -0.0004   0.0000
     ETOT      -3090.29843317    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394371     2     2    core     -
          Al     1  13   2  s  1/2      -6.755834     2     4    core     -
          Al     1  13   2  p  1/2      -3.998985
          Al     1  13   2  p  3/2      -3.966652     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632911     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144307     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700068
          Ti     2  22   2  p  3/2     -31.277072     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379642     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695160
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040454     2     2    core     -
          V      3  23   2  s  1/2     -42.996078     2     4    core     -
          V      3  23   2  p  1/2     -36.120398
          V      3  23   2  p  3/2     -35.600108     6    10    core     -
          V      3  23   3  s  1/2      -3.941634     2    12    core     -
          V      3  23   3  p  1/2      -2.085074
          V      3  23   3  p  3/2      -2.023598     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209614     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054751     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742980
          Cr     4  24   2  p  3/2     -40.109387     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493940     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386703     6    18    core     -

          Al     5  13   1  s  1/2    -109.400884     2     2    core     -
          Al     5  13   2  s  1/2      -6.760659     2     4    core     -
          Al     5  13   2  p  1/2      -4.003867
          Al     5  13   2  p  3/2      -3.971525     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639481     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151461     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707158
          Ti     6  22   2  p  3/2     -31.284165     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046830     2     2    core     -
          V      7  23   2  s  1/2     -43.002634     2     4    core     -
          V      7  23   2  p  1/2     -36.126931
          V      7  23   2  p  3/2     -35.606642     6    10    core     -
          V      7  23   3  s  1/2      -3.947007     2    12    core     -
          V      7  23   3  p  1/2      -2.090131
          V      7  23   3  p  3/2      -2.028619     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213829     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058737     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746984
          Cr     8  24   2  p  3/2     -40.113388     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497442     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466763
          Cr     8  24   3  p  3/2      -2.390006     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39437180      -345272.713    -0.997
   1   1s1/2  1/2  -1   2    -109.39437108       345272.711     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.75583475       -23341.907    -1.000
   1   2s1/2  1/2  -1   2      -6.75583416        23341.905     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96665207        -3545.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665191        -1181.689    -0.333
   1   2p1/2 -1/2   1   6      -3.99898531        -6007.096     0.333
   1   2p3/2  1/2  -2   3      -3.96665176         1181.660     0.333
   1   2p1/2  1/2   1   3      -3.99898546         6007.125    -0.333
   1   2p3/2  3/2  -2   2      -3.96665160         3545.023     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    -355.63291127     -1761354.762    -0.992
   2   1s1/2  1/2  -1   1    -355.63291117      1761354.762     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14430973      -154129.222    -0.999
   2   2s1/2  1/2  -1   2     -38.14430387       154129.253     0.999
                                                      0.031    -0.000

   2   2p3/2 -3/2  -2  10     -31.27707473       -25846.212    -0.998
   2   2p3/2 -1/2  -2   3     -31.27707318        -8615.484    -0.333
   2   2p1/2 -1/2   1   5     -31.70006749       -45067.577     0.332
   2   2p3/2  1/2  -2   2     -31.27707163         8615.326     0.333
   2   2p1/2  1/2   1   2     -31.70006901        45067.730    -0.332
   2   2p3/2  3/2  -2   2     -31.27707009        25846.217     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964926       -21234.142    -1.000
   2   3s1/2  1/2  -1   3      -3.37963462        21234.123     1.000
                                                     -0.020     0.000

   2   3p3/2 -3/2  -2  14      -1.64700856        -2969.367    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700405         -990.023    -0.333
   2   3p1/2 -1/2   1   5      -1.69515782        -5191.987     0.333
   2   3p3/2  1/2  -2   3      -1.64699953          989.553     0.333
   2   3p1/2  1/2   1   3      -1.69516237         5192.462    -0.333
   2   3p3/2  3/2  -2   3      -1.64699501         2969.361     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04045405     -2023733.287    -0.991
   3   1s1/2  1/2  -1   1    -392.04045389      2023733.319     0.991
                                                      0.032    -0.000

   3   2s1/2 -1/2  -1   7     -42.99620263      -180157.076    -0.998
   3   2s1/2  1/2  -1   3     -42.99595259       180158.460     0.998
                                                      1.385    -0.000

   3   2p3/2 -3/2  -2   9     -35.60020583       -30275.900    -0.998
   3   2p3/2 -1/2  -2   3     -35.60014034       -10095.200    -0.332
   3   2p1/2 -1/2   1   5     -36.12036614       -53010.257     0.331
   3   2p3/2  1/2  -2   3     -35.60007487        10088.815     0.333
   3   2p1/2  1/2   1   3     -36.12043024        53016.405    -0.332
   3   2p3/2  3/2  -2   3     -35.60000941        30276.134     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94195806       -25397.378    -1.000
   3   3s1/2  1/2  -1   3      -3.94130994        25396.926     1.000
                                                     -0.452     0.000

   3   3p3/2 -3/2  -2  14      -2.02391426        -3601.516    -1.000
   3   3p3/2 -1/2  -2   4      -2.02370170        -1211.071    -0.324
   3   3p1/2 -1/2   1   5      -2.08496918        -6315.280     0.324
   3   3p3/2  1/2  -2   3      -2.02349062         1190.217     0.342
   3   3p1/2  1/2   1   3      -2.08518093         6336.238    -0.342
   3   3p3/2  3/2  -2   3      -2.02328097         3601.409     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.959
                                      (S)             0.964
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000173

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20961685     -2312160.242    -0.990
   4   1s1/2  1/2  -1   2    -430.20961174      2312160.389     0.990
                                                      0.148    -0.000

   4   2s1/2 -1/2  -1   7     -48.05519323      -209106.709    -0.998
   4   2s1/2  1/2  -1   3     -48.05430810       209111.642     0.998
                                                      4.933    -0.000

   4   2p3/2 -3/2  -2   9     -40.10973355       -35186.147    -0.998
   4   2p3/2 -1/2  -2   3     -40.10950220       -11739.636    -0.332
   4   2p1/2 -1/2   1   5     -40.74286736       -61872.794     0.331
   4   2p3/2  1/2  -2   3     -40.10927101        11718.108     0.334
   4   2p1/2  1/2   1   3     -40.74309343        61893.477    -0.333
   4   2p3/2  3/2  -2   3     -40.10903998        35186.979     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49497657       -29945.325    -1.000
   4   3s1/2  1/2  -1   3      -4.49290416        29943.116     1.000
                                                     -2.208     0.000

   4   3p3/2 -3/2  -2  14      -2.38770925        -4285.835    -1.000
   4   3p3/2 -1/2  -2   4      -2.38702671        -1461.368    -0.310
   4   3p1/2 -1/2   1   5      -2.46311255        -7531.218     0.309
   4   3p3/2  1/2  -2   4      -2.38635625         1398.114     0.356
   4   3p1/2  1/2   1   4      -2.46378618         7594.971    -0.356
   4   3p3/2  3/2  -2   3      -2.38569725         4285.337     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.859
                                      (S)             2.872
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000218

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40088203      -345273.706    -0.997
   5   1s1/2  1/2  -1   2    -109.40088674       345273.705     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76065663       -23345.465    -1.000
   5   2s1/2  1/2  -1   2      -6.76066152        23345.467     1.000
                                                      0.002     0.000

   5   2p3/2 -3/2  -2  18      -3.97152178        -3545.876    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152371        -1181.782    -0.333
   5   2p1/2 -1/2   1   5      -4.00386755        -6008.716     0.333
   5   2p3/2  1/2  -2   2      -3.97152564         1182.135     0.333
   5   2p1/2  1/2   1   2      -4.00386562         6008.363    -0.333
   5   2p3/2  3/2  -2   2      -3.97152757         3545.875     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    -355.63948248     -1761354.283    -0.992
   6   1s1/2  1/2  -1   2    -355.63948034      1761354.291     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15144690      -154129.036    -0.999
   6   2s1/2  1/2  -1   2     -38.15147431       154128.874     0.999
                                                     -0.162     0.000

   6   2p3/2 -3/2  -2  10     -31.28415506       -25846.077    -0.998
   6   2p3/2 -1/2  -2   3     -31.28416196        -8615.001    -0.333
   6   2p1/2 -1/2   1   5     -31.70716158       -45067.721     0.332
   6   2p3/2  1/2  -2   3     -31.28416886         8615.707     0.333
   6   2p1/2  1/2   1   2     -31.70715484        45067.043    -0.332
   6   2p3/2  3/2  -2   2     -31.28417576        25846.049     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38498327       -21243.832    -1.000
   6   3s1/2  1/2  -1   3      -3.38506198        21243.873     1.000
                                                      0.041    -0.000

   6   3p3/2 -3/2  -2  15      -1.65184327        -2971.588    -1.000
   6   3p3/2 -1/2  -2   3      -1.65186863         -989.216    -0.335
   6   3p1/2 -1/2   1   5      -1.70009787        -5197.351     0.334
   6   3p3/2  1/2  -2   3      -1.65189403          991.854     0.332
   6   3p1/2  1/2   1   3      -1.70007239         5194.700    -0.332
   6   3p3/2  3/2  -2   3      -1.65191945         2971.602     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.111
                                      (S)            -0.112
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000026

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04683021     -2023733.362    -0.991
   7   1s1/2  1/2  -1   1    -392.04683011      2023733.363     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00261780      -180157.892    -0.998
   7   2s1/2  1/2  -1   2     -43.00265001       180157.718     0.998
                                                     -0.174     0.000

   7   2p3/2 -3/2  -2   9     -35.60662917       -30275.994    -0.998
   7   2p3/2 -1/2  -2   3     -35.60663757       -10091.584    -0.333
   7   2p1/2 -1/2   1   5     -36.12693556       -53013.656     0.332
   7   2p3/2  1/2  -2   2     -35.60664596        10092.402     0.333
   7   2p1/2  1/2   1   2     -36.12692734        53012.867    -0.332
   7   2p3/2  3/2  -2   2     -35.60665436        30275.964     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94696560       -25404.553    -1.000
   7   3s1/2  1/2  -1   3      -3.94704773        25404.605     1.000
                                                      0.052    -0.000

   7   3p3/2 -3/2  -2  14      -2.02857871        -3603.256    -1.000
   7   3p3/2 -1/2  -2   3      -2.02860528        -1199.777    -0.334
   7   3p1/2 -1/2   1   5      -2.09014483        -6330.298     0.334
   7   3p3/2  1/2  -2   3      -2.02863187         1202.404     0.332
   7   3p1/2  1/2   1   3      -2.09011815         6327.656    -0.332
   7   3p3/2  3/2  -2   3      -2.02865849         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.121
                                      (S)            -0.121
  *********************************************************


          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    -430.21382595     -2312161.118    -0.990
   8   1s1/2  1/2  -1   2    -430.21383136      2312160.957     0.990
                                                     -0.162     0.000

   8   2s1/2 -1/2  -1   7     -48.05823167      -209112.314    -0.998
   8   2s1/2  1/2  -1   3     -48.05924223       209106.694     0.998
                                                     -5.620     0.000

   8   2p3/2 -3/2  -2   9     -40.11299252       -35187.117    -0.998
   8   2p3/2 -1/2  -2   3     -40.11325621       -11716.616    -0.334
   8   2p1/2 -1/2   1   5     -40.74711276       -61895.076     0.333
   8   2p3/2  1/2  -2   3     -40.11352012        11741.191     0.332
   8   2p1/2  1/2   1   3     -40.74685468        61871.465    -0.330
   8   2p3/2  3/2  -2   3     -40.11378424        35186.168     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49625419       -29947.020    -1.000
   8   3s1/2  1/2  -1   3      -4.49863072        29949.400     1.000
                                                      2.380    -0.000

   8   3p3/2 -3/2  -2  14      -2.38885001        -4286.372    -1.000
   8   3p3/2 -1/2  -2   4      -2.38960518        -1394.144    -0.360
   8   3p1/2 -1/2   1   5      -2.46716544        -7601.096     0.359
   8   3p3/2  1/2  -2   4      -2.39037541         1466.817     0.306
   8   3p1/2  1/2   1   4      -2.46639177         7527.886    -0.306
   8   3p3/2  3/2  -2   3      -2.39116164         4286.911     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -3.386
                                      (S)            -3.401
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000246


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317876179
                  INT       -0.0317876179     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000070314
                  INT       -0.0000070314     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001098
                  INT        0.0000001098     RAT   0.9999999999
 IT   2  charge   DNS       -0.0376993005
                  INT       -0.0376993005     RAT   1.0000000000
 IT   2  spin     DNS        0.0000284209
                  INT        0.0000284209     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000093387
                  INT       -0.0000093387     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169406803
                  INT       -0.0169406803     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004072803
                  INT       -0.0004072803     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000155376
                  INT        0.0000155376     RAT   1.0000000000
 IT   4  charge   DNS        0.0039450869
                  INT        0.0039450869     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008327220
                  INT       -0.0008327220     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000086423
                  INT        0.0000086423     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321090590
                  INT       -0.0321090590     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000036426
                  INT       -0.0000036426     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002164
                  INT       -0.0000002164     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432206158
                  INT       -0.0432206158     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000572465
                  INT       -0.0000572465     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000074870
                  INT        0.0000074870     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277925639
                  INT       -0.0277925639     RAT   1.0000000000
 IT   7  spin     DNS        0.0001769862
                  INT        0.0001769862     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000066453
                  INT       -0.0000066453     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068594369
                  INT       -0.0068594369     RAT   1.0000000000
 IT   8  spin     DNS        0.0010104405
                  INT        0.0010104405     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000208699
                  INT       -0.0000208699     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000849568
 <SCF>:     TOTDOSEF    33.5468013167  TOTDOSEFX   33.5468013167

 <CHRDNS>:  TOTNOS       9.0000849568  DQ           0.0000849568
 <CHRDNS>:  TOTDOS      33.5468013167  TOTDOSX     33.5468013167


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00008496 els.
 E_F CORRECTION     -0.00000253
 NEW FERMI ENERGY    0.69790158


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.24 s     -0.01
  p    1.7453   1.5386    0.0009  -0.0000   0.00007 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0024   0.0002  -0.00024 -0.00000    -0.00 cor   -0.01
  f    0.3858   0.0603    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0039   0.0001  -0.00023 -0.00000    -0.25 v+c   -0.25
 E_band         1.28328795 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.11 s      0.01
  p    2.7675   0.6822   -0.0016   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5626   2.5979   -0.0662  -0.0004   0.00320 -0.00005    -0.01 cor    0.01
  f    0.4107   0.0670    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  18.9626   3.9080   -0.0674  -0.0002   0.00319 -0.00005    -0.12 v+c   -0.11
 E_band         2.19480950 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.78 s      0.96
  p    2.6211   0.7461   -0.0007  -0.0001   0.00005 -0.00000    -0.00 ns    -0.01
  d   18.6836   3.5886   -0.0599  -0.0086   0.00122  0.00015     0.07 cor    0.96
  f    0.3945   0.0638    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  21.9169   5.0014   -0.0601  -0.0088   0.00121  0.00015    -0.71 v+c    0.25
 E_band         2.84360011 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.87 s      2.87
  p    2.5798   0.7836   -0.0001  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.5998   4.6030    0.0528  -0.0275  -0.00982  0.00029     0.22 cor    2.86
  f    0.3793   0.0609    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  22.7779   6.0818    0.0532  -0.0281  -0.00982  0.00029    -1.64 v+c    1.22
 E_band         3.48723296 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.35 s      0.00
  p    1.7201   1.5402    0.0014   0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9120   0.3504   -0.0014  -0.0002   0.00029  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum   4.2316   2.9977    0.0000  -0.0002   0.00028  0.00000     0.36 v+c    0.36
 E_band         1.27710687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.17 s     -0.11
  p    2.5836   0.7005    0.0031  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1375   2.5946    0.0571   0.0007  -0.00227  0.00004     0.01 cor   -0.11
  f    0.4123   0.0676   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  17.3701   3.9201    0.0604   0.0004  -0.00227  0.00004     0.18 v+c    0.07
 E_band         2.18007333 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.22 s     -0.12
  p    2.4588   0.7622    0.0030  -0.0001  -0.00006  0.00000     0.01 ns     0.00
  d   18.2759   3.5870    0.0720   0.0028  -0.00243 -0.00004    -0.02 cor   -0.12
  f    0.3957   0.0645   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  21.3654   5.0126    0.0753   0.0025  -0.00244 -0.00003     0.21 v+c    0.09
 E_band         2.82657413 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.22 s     -3.40
  p    2.4312   0.7971    0.0021   0.0004  -0.00005 -0.00000    -0.01 ns     0.01
  d   20.7911   4.6056   -0.0128   0.0330   0.01229 -0.00036    -0.27 cor   -3.39
  f    0.3800   0.0616   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  23.8407   6.0932   -0.0105   0.0336   0.01229 -0.00036     1.94 v+c   -1.45
 E_band         3.47443579 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5468   9.0000            -0.0003            0.00001
 E_band         4.89131787 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985224284674928     
 <SCF>:   QEL    21.908039903950289     
 <SCF>:   QEL    23.001423447688477     
 <SCF>:   QEL    24.081815118777364     
 <SCF>:   QEL    12.997740757851618     
 <SCF>:   QEL    21.920074411337445     
 <SCF>:   QEL    23.012574580386307     
 <SCF>:   QEL    24.093228255566249     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98522  -0.01478  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90804  -0.09196   0.00000    1  -0.00209   0.00146
       3   721  23  23.00142   0.00142   0.00000    1  -0.00209   0.00146
       4   721  24  24.08182   0.08182  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99774  -0.00226   0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843311

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750648
 *******************************************************************************

     rms-error for type  1:  V =  1.7174D-04     B =  5.6324D-05
     rms-error for type  2:  V =  2.4961D-04     B =  3.5860D-05
     rms-error for type  3:  V =  1.3834D-04     B =  2.9194D-04
     rms-error for type  4:  V =  2.5010D-04     B =  1.4270D-04
     rms-error for type  5:  V =  1.9061D-04     B =  4.6737D-05
     rms-error for type  6:  V =  1.7922D-04     B =  1.1294D-04
     rms-error for type  7:  V =  9.2408D-05     B =  3.3036D-04
     rms-error for type  8:  V =  1.6968D-04     B =  2.4862D-04
     iter.  45     average:  V =  2.5010D-04     B =  3.3036D-04

     execution time for last iteration        11.204 sec


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


 *******************************************************************************
  45 ERR 0.250E-03 0.330E-03 EF  0.69790 -0.00000 D  33.547 M  -0.0003   0.0000
     ETOT      -3090.29843311    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394396     2     2    core     -
          Al     1  13   2  s  1/2      -6.755839     2     4    core     -
          Al     1  13   2  p  1/2      -3.998991
          Al     1  13   2  p  3/2      -3.966657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632992     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144348     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700114
          Ti     2  22   2  p  3/2     -31.277118     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379648     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695165
          Ti     2  22   3  p  3/2      -1.647007     6    18    core     -

          V      3  23   1  s  1/2    -392.040521     2     2    core     -
          V      3  23   2  s  1/2     -42.996111     2     4    core     -
          V      3  23   2  p  1/2     -36.120436
          V      3  23   2  p  3/2     -35.600145     6    10    core     -
          V      3  23   3  s  1/2      -3.941637     2    12    core     -
          V      3  23   3  p  1/2      -2.085076
          V      3  23   3  p  3/2      -2.023600     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209734     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054808     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743046
          Cr     4  24   2  p  3/2     -40.109452     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493944     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463441
          Cr     4  24   3  p  3/2      -2.386707     6    18    core     -

          Al     5  13   1  s  1/2    -109.400906     2     2    core     -
          Al     5  13   2  s  1/2      -6.760665     2     4    core     -
          Al     5  13   2  p  1/2      -4.003872
          Al     5  13   2  p  3/2      -3.971530     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639553     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151495     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707197
          Ti     6  22   2  p  3/2     -31.284204     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385027     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700089
          Ti     6  22   3  p  3/2      -1.651885     6    18    core     -

          V      7  23   1  s  1/2    -392.046892     2     2    core     -
          V      7  23   2  s  1/2     -43.002663     2     4    core     -
          V      7  23   2  p  1/2     -36.126964
          V      7  23   2  p  3/2     -35.606674     6    10    core     -
          V      7  23   3  s  1/2      -3.947009     2    12    core     -
          V      7  23   3  p  1/2      -2.090134
          V      7  23   3  p  3/2      -2.028621     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213949     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058794     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747049
          Cr     8  24   2  p  3/2     -40.113453     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497445     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390008     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39439611      -345272.742    -0.997
   1   1s1/2  1/2  -1   2    -109.39439508       345272.740     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75583980       -23341.912    -1.000
   1   2s1/2  1/2  -1   2      -6.75583886        23341.910     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96665754        -3545.026    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665724        -1181.703    -0.333
   1   2p1/2 -1/2   1   6      -3.99899051        -6007.087     0.333
   1   2p3/2  1/2  -2   2      -3.96665694         1181.648     0.333
   1   2p1/2  1/2   1   3      -3.99899081         6007.143    -0.333
   1   2p3/2  3/2  -2   2      -3.96665663         3545.026     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63299221     -1761354.815    -0.992
   2   1s1/2  1/2  -1   1    -355.63299219      1761354.815     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14435147      -154129.304    -0.999
   2   2s1/2  1/2  -1   2     -38.14434465       154129.340     0.999
                                                      0.037    -0.000

   2   2p3/2 -3/2  -2  10     -31.27712088       -25846.230    -0.998
   2   2p3/2 -1/2  -2   3     -31.27711909        -8615.503    -0.333
   2   2p1/2 -1/2   1   5     -31.70011350       -45067.597     0.332
   2   2p3/2  1/2  -2   2     -31.27711730         8615.319     0.333
   2   2p1/2  1/2   1   2     -31.70011526        45067.774    -0.332
   2   2p3/2  3/2  -2   2     -31.27711551        25846.236     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37965645       -21234.187    -1.000
   2   3s1/2  1/2  -1   3      -3.37963895        21234.166     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.64701471        -2969.376    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700927         -990.074    -0.333
   2   3p1/2 -1/2   1   5      -1.69516227        -5191.954     0.333
   2   3p3/2  1/2  -2   3      -1.64700382          989.508     0.334
   2   3p1/2  1/2   1   3      -1.69516775         5192.526    -0.333
   2   3p3/2  3/2  -2   3      -1.64699838         2969.370     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: -0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04052079     -2023733.335    -0.991
   3   1s1/2  1/2  -1   1    -392.04052064      2023733.366     0.991
                                                      0.030    -0.000

   3   2s1/2 -1/2  -1   7     -42.99623234      -180157.172    -0.998
   3   2s1/2  1/2  -1   3     -42.99598924       180158.518     0.998
                                                      1.346    -0.000

   3   2p3/2 -3/2  -2   9     -35.60024023       -30275.919    -0.998
   3   2p3/2 -1/2  -2   3     -35.60017656       -10095.117    -0.332
   3   2p1/2 -1/2   1   5     -36.12040447       -53010.371     0.331
   3   2p3/2  1/2  -2   3     -35.60011290        10088.909     0.333
   3   2p1/2  1/2   1   3     -36.12046679        53016.348    -0.332
   3   2p3/2  3/2  -2   3     -35.60004926        30276.147     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94195200       -25397.404    -1.000
   3   3s1/2  1/2  -1   3      -3.94132187        25396.965     1.000
                                                     -0.439     0.000

   3   3p3/2 -3/2  -2  14      -2.02390795        -3601.521    -1.000
   3   3p3/2 -1/2  -2   4      -2.02370134        -1210.775    -0.324
   3   3p1/2 -1/2   1   5      -2.08497464        -6315.590     0.324
   3   3p3/2  1/2  -2   3      -2.02349611         1190.500     0.342
   3   3p1/2  1/2   1   3      -2.08518051         6335.967    -0.342
   3   3p3/2  3/2  -2   3      -2.02329225         3601.417     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.933
                                      (S)             0.938
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000168

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20973642     -2312160.324    -0.990
   4   1s1/2  1/2  -1   2    -430.20973135      2312160.470     0.990
                                                      0.145    -0.000

   4   2s1/2 -1/2  -1   7     -48.05524553      -209106.892    -0.998
   4   2s1/2  1/2  -1   3     -48.05437138       209111.762     0.998
                                                      4.871    -0.000

   4   2p3/2 -3/2  -2   9     -40.10979477       -35186.184    -0.998
   4   2p3/2 -1/2  -2   3     -40.10956628       -11739.513    -0.332
   4   2p1/2 -1/2   1   5     -40.74293491       -61872.979     0.331
   4   2p3/2  1/2  -2   3     -40.10933795        11718.251     0.334
   4   2p1/2  1/2   1   3     -40.74315818        61893.406    -0.333
   4   2p3/2  3/2  -2   3     -40.10910979        35187.006     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49496796       -29945.355    -1.000
   4   3s1/2  1/2  -1   3      -4.49292031        29943.186     1.000
                                                     -2.169     0.000

   4   3p3/2 -3/2  -2  14      -2.38770087        -4285.841    -1.000
   4   3p3/2 -1/2  -2   4      -2.38702649        -1460.971    -0.310
   4   3p1/2 -1/2   1   5      -2.46311987        -7531.640     0.310
   4   3p3/2  1/2  -2   4      -2.38636391         1398.461     0.356
   4   3p1/2  1/2   1   4      -2.46378557         7594.640    -0.356
   4   3p3/2  3/2  -2   3      -2.38571253         4285.351     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.834
                                      (S)             2.847
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000216

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40090389      -345273.733    -0.997
   5   1s1/2  1/2  -1   2    -109.40090827       345273.732     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76066236       -23345.467    -1.000
   5   2s1/2  1/2  -1   2      -6.76066688        23345.469     1.000
                                                      0.002     0.000

   5   2p3/2 -3/2  -2  18      -3.97152772        -3545.877    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152949        -1181.796    -0.333
   5   2p1/2 -1/2   1   5      -4.00387319        -6008.705     0.333
   5   2p3/2  1/2  -2   2      -3.97153127         1182.122     0.333
   5   2p1/2  1/2   1   2      -4.00387142         6008.379    -0.333
   5   2p3/2  3/2  -2   2      -3.97153304         3545.877     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    -355.63955407     -1761354.333    -0.992
   6   1s1/2  1/2  -1   2    -355.63955204      1761354.342     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15148252      -154129.107    -0.999
   6   2s1/2  1/2  -1   2     -38.15150756       154128.959     0.999
                                                     -0.148     0.000

   6   2p3/2 -3/2  -2  10     -31.28419459       -25846.093    -0.998
   6   2p3/2 -1/2  -2   3     -31.28420088        -8615.038    -0.333
   6   2p1/2 -1/2   1   5     -31.70720021       -45067.720     0.332
   6   2p3/2  1/2  -2   2     -31.28420717         8615.682     0.333
   6   2p1/2  1/2   1   2     -31.70719407        45067.103    -0.332
   6   2p3/2  3/2  -2   2     -31.28421346        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38499155       -21243.864    -1.000
   6   3s1/2  1/2  -1   3      -3.38506324        21243.903     1.000
                                                      0.039    -0.000

   6   3p3/2 -3/2  -2  15      -1.65185082        -2971.595    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187390         -989.337    -0.335
   6   3p1/2 -1/2   1   5      -1.70010092        -5197.243     0.334
   6   3p3/2  1/2  -2   3      -1.65189699          991.736     0.332
   6   3p1/2  1/2   1   3      -1.70007775         5194.832    -0.332
   6   3p3/2  3/2  -2   3      -1.65192011         2971.608     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.100
                                      (S)            -0.101
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000022

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04689180     -2023733.410    -0.991
   7   1s1/2  1/2  -1   1    -392.04689169      2023733.410     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00264273      -180157.987    -0.998
   7   2s1/2  1/2  -1   2     -43.00268276       180157.769     0.998
                                                     -0.218     0.000

   7   2p3/2 -3/2  -2   9     -35.60665873       -30276.013    -0.998
   7   2p3/2 -1/2  -2   4     -35.60666917       -10091.489    -0.333
   7   2p1/2 -1/2   1   5     -36.12696949       -53013.779     0.332
   7   2p3/2  1/2  -2   3     -35.60667961        10092.507     0.333
   7   2p1/2  1/2   1   2     -36.12695927        53012.799    -0.332
   7   2p3/2  3/2  -2   2     -35.60669005        30275.976     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94695790       -25404.567    -1.000
   7   3s1/2  1/2  -1   3      -3.94706027        25404.635     1.000
                                                      0.067    -0.000

   7   3p3/2 -3/2  -2  14      -2.02857103        -3603.259    -1.000
   7   3p3/2 -1/2  -2   3      -2.02860418        -1199.454    -0.335
   7   3p1/2 -1/2   1   5      -2.09015044        -6330.631     0.334
   7   3p3/2  1/2  -2   3      -2.02863737         1202.732     0.332
   7   3p1/2  1/2   1   3      -2.09011714         6327.335    -0.332
   7   3p3/2  3/2  -2   3      -2.02867059         3603.277     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: -0.00000017

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21394659     -2312161.203    -0.990
   8   1s1/2  1/2  -1   2    -430.21395194      2312161.041     0.990
                                                     -0.162     0.000

   8   2s1/2 -1/2  -1   7     -48.05829007      -209112.461    -0.998
   8   2s1/2  1/2  -1   3     -48.05929770       209106.856     0.998
                                                     -5.605     0.000

   8   2p3/2 -3/2  -2   9     -40.11305852       -35187.149    -0.998
   8   2p3/2 -1/2  -2   3     -40.11332145       -11716.663    -0.334
   8   2p1/2 -1/2   1   5     -40.74717790       -61895.099     0.333
   8   2p3/2  1/2  -2   3     -40.11358459        11741.166     0.332
   8   2p1/2  1/2   1   3     -40.74692058        61871.557    -0.330
   8   2p3/2  3/2  -2   3     -40.11384794        35186.202     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49626052       -29947.065    -1.000
   8   3s1/2  1/2  -1   3      -4.49862926        29949.451     1.000
                                                      2.386    -0.000

   8   3p3/2 -3/2  -2  14      -2.38885617        -4286.381    -1.000
   8   3p3/2 -1/2  -2   4      -2.38960879        -1394.261    -0.360
   8   3p1/2 -1/2   1   5      -2.46716637        -7600.999     0.359
   8   3p3/2  1/2  -2   4      -2.39037637         1466.684     0.306
   8   3p1/2  1/2   1   4      -2.46639534         7528.038    -0.306
   8   3p3/2  3/2  -2   3      -2.39115984         4286.920     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -3.366
                                      (S)            -3.381
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000244


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874354
                  INT       -0.0317874354     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000071806
                  INT       -0.0000071806     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001219
                  INT        0.0000001219     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377007560
                  INT       -0.0377007560     RAT   1.0000000000
 IT   2  spin     DNS        0.0000277639
                  INT        0.0000277639     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000093968
                  INT       -0.0000093968     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169414111
                  INT       -0.0169414111     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004025382
                  INT       -0.0004025382     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000151397
                  INT        0.0000151397     RAT   1.0000000000
 IT   4  charge   DNS        0.0039458396
                  INT        0.0039458396     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008278111
                  INT       -0.0008278111     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000084534
                  INT        0.0000084534     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089362
                  INT       -0.0321089362     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000037480
                  INT       -0.0000037480     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002055
                  INT       -0.0000002055     RAT   1.0000000001
 IT   6  charge   DNS       -0.0432213835
                  INT       -0.0432213835     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000582614
                  INT       -0.0000582614     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000073911
                  INT        0.0000073911     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277928663
                  INT       -0.0277928663     RAT   1.0000000000
 IT   7  spin     DNS        0.0001788520
                  INT        0.0001788520     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000069736
                  INT       -0.0000069736     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068596867
                  INT       -0.0068596867     RAT   1.0000000000
 IT   8  spin     DNS        0.0010025382
                  INT        0.0010025382     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000209018
                  INT       -0.0000209018     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000218159
 <SCF>:     TOTDOSEF    33.5474707284  TOTDOSEFX   33.5474707284

 <CHRDNS>:  TOTNOS       9.0000218159  DQ           0.0000218159
 <CHRDNS>:  TOTDOS      33.5474707284  TOTDOSX     33.5474707284


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002182 els.
 E_F CORRECTION     -0.00000065
 NEW FERMI ENERGY    0.69790093


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.25 s     -0.00
  p    1.7454   1.5386    0.0008  -0.0000   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0023   0.0002  -0.00024 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0038   0.0001  -0.00023 -0.00000    -0.25 v+c   -0.26
 E_band         1.28328693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.11 s      0.02
  p    2.7676   0.6822   -0.0017   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5629   2.5979   -0.0662  -0.0004   0.00317 -0.00005    -0.01 cor    0.02
  f    0.4107   0.0670    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  18.9630   3.9080   -0.0674  -0.0002   0.00317 -0.00005    -0.13 v+c   -0.12
 E_band         2.19480535 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.77 s      0.94
  p    2.6212   0.7461   -0.0008  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6840   3.5886   -0.0601  -0.0084   0.00126  0.00015     0.07 cor    0.93
  f    0.3945   0.0638    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  21.9174   5.0014   -0.0604  -0.0086   0.00125  0.00015    -0.70 v+c    0.23
 E_band         2.84359493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.86 s      2.85
  p    2.5799   0.7836   -0.0002  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6002   4.6030    0.0520  -0.0272  -0.00970  0.00028     0.22 cor    2.83
  f    0.3793   0.0609    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  22.7784   6.0818    0.0523  -0.0278  -0.00971  0.00028    -1.64 v+c    1.20
 E_band         3.48723997 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.34 s      0.00
  p    1.7201   1.5402    0.0014   0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0014  -0.0002   0.00028  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum   4.2316   2.9977   -0.0000  -0.0002   0.00028  0.00000     0.35 v+c    0.35
 E_band         1.27710621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.15 s     -0.10
  p    2.5837   0.7005    0.0030  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1377   2.5946    0.0563   0.0006  -0.00225  0.00004     0.01 cor   -0.10
  f    0.4123   0.0676   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  17.3704   3.9201    0.0595   0.0003  -0.00225  0.00004     0.17 v+c    0.07
 E_band         2.18007171 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.24 s     -0.15
  p    2.4589   0.7622    0.0029  -0.0001  -0.00006  0.00000     0.01 ns     0.00
  d   18.2762   3.5871    0.0713   0.0029  -0.00236 -0.00004    -0.02 cor   -0.15
  f    0.3957   0.0645   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  21.3657   5.0126    0.0744   0.0027  -0.00237 -0.00004     0.22 v+c    0.07
 E_band         2.82657253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.19 s     -3.38
  p    2.4313   0.7971    0.0020   0.0004  -0.00005 -0.00000    -0.01 ns     0.01
  d   20.7915   4.6056   -0.0129   0.0328   0.01223 -0.00036    -0.27 cor   -3.37
  f    0.3800   0.0616   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  23.8413   6.0932   -0.0107   0.0335   0.01224 -0.00036     1.92 v+c   -1.45
 E_band         3.47442155 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5475   9.0000            -0.0002            0.00001
 E_band         4.89131275 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985227867208705     
 <SCF>:   QEL    21.908034050625449     
 <SCF>:   QEL    23.001418103126905     
 <SCF>:   QEL    24.081833321096084     
 <SCF>:   QEL    12.997746152682678     
 <SCF>:   QEL    21.920074099591186     
 <SCF>:   QEL    23.012577078632280     
 <SCF>:   QEL    24.093208321265440     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00142   0.00142   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01258   0.01258   0.00000    2   0.00209  -0.00146
       8   721  24  24.09321   0.09321  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843304

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750647
 *******************************************************************************

     rms-error for type  1:  V =  1.2945D-04     B =  4.8235D-05
     rms-error for type  2:  V =  1.2614D-04     B =  3.3599D-05
     rms-error for type  3:  V =  8.8007D-05     B =  2.6721D-04
     rms-error for type  4:  V =  1.1580D-04     B =  1.4634D-04
     rms-error for type  5:  V =  1.6510D-04     B =  3.9507D-05
     rms-error for type  6:  V =  1.8937D-04     B =  1.0273D-04
     rms-error for type  7:  V =  1.1581D-04     B =  2.9888D-04
     rms-error for type  8:  V =  3.3433D-04     B =  2.2398D-04
     iter.  46     average:  V =  3.3433D-04     B =  2.9888D-04

     execution time for last iteration        11.214 sec


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


 *******************************************************************************
  46 ERR 0.334E-03 0.299E-03 EF  0.69790 -0.00000 D  33.547 M  -0.0002   0.0000
     ETOT      -3090.29843304    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394393     2     2    core     -
          Al     1  13   2  s  1/2      -6.755839     2     4    core     -
          Al     1  13   2  p  1/2      -3.998990
          Al     1  13   2  p  3/2      -3.966656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632982     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144342     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700108
          Ti     2  22   2  p  3/2     -31.277111     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379646     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695163
          Ti     2  22   3  p  3/2      -1.647005     6    18    core     -

          V      3  23   1  s  1/2    -392.040513     2     2    core     -
          V      3  23   2  s  1/2     -42.996106     2     4    core     -
          V      3  23   2  p  1/2     -36.120430
          V      3  23   2  p  3/2     -35.600140     6    10    core     -
          V      3  23   3  s  1/2      -3.941636     2    12    core     -
          V      3  23   3  p  1/2      -2.085075
          V      3  23   3  p  3/2      -2.023599     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209720     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054801     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743038
          Cr     4  24   2  p  3/2     -40.109444     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493942     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386705     6    18    core     -

          Al     5  13   1  s  1/2    -109.400904     2     2    core     -
          Al     5  13   2  s  1/2      -6.760664     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971530     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639544     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151489     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707191
          Ti     6  22   2  p  3/2     -31.284198     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385025     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700087
          Ti     6  22   3  p  3/2      -1.651884     6    18    core     -

          V      7  23   1  s  1/2    -392.046884     2     2    core     -
          V      7  23   2  s  1/2     -43.002658     2     4    core     -
          V      7  23   2  p  1/2     -36.126960
          V      7  23   2  p  3/2     -35.606670     6    10    core     -
          V      7  23   3  s  1/2      -3.947008     2    12    core     -
          V      7  23   3  p  1/2      -2.090132
          V      7  23   3  p  3/2      -2.028619     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213937     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058787     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747042
          Cr     8  24   2  p  3/2     -40.113446     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466764
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39439383      -345272.740    -0.997
   1   1s1/2  1/2  -1   2    -109.39439280       345272.738     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75583903       -23341.912    -1.000
   1   2s1/2  1/2  -1   2      -6.75583809        23341.909     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96665671        -3545.026    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665641        -1181.703    -0.333
   1   2p1/2 -1/2   1   6      -3.99898969        -6007.087     0.333
   1   2p3/2  1/2  -2   2      -3.96665611         1181.648     0.333
   1   2p1/2  1/2   1   3      -3.99898999         6007.142    -0.333
   1   2p3/2  3/2  -2   2      -3.96665581         3545.025     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63298182     -1761354.810    -0.992
   2   1s1/2  1/2  -1   1    -355.63298180      1761354.809     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14434519      -154129.295    -0.999
   2   2s1/2  1/2  -1   2     -38.14433835       154129.331     0.999
                                                      0.037    -0.000

   2   2p3/2 -3/2  -2  10     -31.27711412       -25846.228    -0.998
   2   2p3/2 -1/2  -2   3     -31.27711233        -8615.502    -0.333
   2   2p1/2 -1/2   1   5     -31.70010670       -45067.593     0.332
   2   2p3/2  1/2  -2   2     -31.27711053         8615.318     0.333
   2   2p1/2  1/2   1   2     -31.70010846        45067.771    -0.332
   2   2p3/2  3/2  -2   2     -31.27710874        25846.234     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37965451       -21234.179    -1.000
   2   3s1/2  1/2  -1   3      -3.37963697        21234.159     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.64701298        -2969.375    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700752         -990.075    -0.333
   2   3p1/2 -1/2   1   5      -1.69516048        -5191.950     0.333
   2   3p3/2  1/2  -2   3      -1.64700206          989.507     0.334
   2   3p1/2  1/2   1   3      -1.69516597         5192.524    -0.333
   2   3p3/2  3/2  -2   3      -1.64699660         2969.369     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: -0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04051269     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.04051253      2023733.361     0.991
                                                      0.030    -0.000

   3   2s1/2 -1/2  -1   7     -42.99622742      -180157.165    -0.998
   3   2s1/2  1/2  -1   3     -42.99598455       180158.510     0.998
                                                      1.345    -0.000

   3   2p3/2 -3/2  -2   9     -35.60023493       -30275.918    -0.998
   3   2p3/2 -1/2  -2   3     -35.60017132       -10095.113    -0.332
   3   2p1/2 -1/2   1   5     -36.12039927       -53010.371     0.331
   3   2p3/2  1/2  -2   3     -35.60010773        10088.911     0.333
   3   2p1/2  1/2   1   3     -36.12046152        53016.342    -0.332
   3   2p3/2  3/2  -2   3     -35.60004415        30276.145     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94195032       -25397.398    -1.000
   3   3s1/2  1/2  -1   3      -3.94132079        25396.959     1.000
                                                     -0.438     0.000

   3   3p3/2 -3/2  -2  14      -2.02390640        -3601.520    -1.000
   3   3p3/2 -1/2  -2   4      -2.02369999        -1210.765    -0.324
   3   3p1/2 -1/2   1   5      -2.08497346        -6315.598     0.324
   3   3p3/2  1/2  -2   3      -2.02349496         1190.509     0.342
   3   3p1/2  1/2   1   3      -2.08517914         6335.956    -0.342
   3   3p3/2  3/2  -2   3      -2.02329128         3601.416     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.932
                                      (S)             0.937
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000168

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20972295     -2312160.317    -0.990
   4   1s1/2  1/2  -1   2    -430.20971788      2312160.462     0.990
                                                      0.145    -0.000

   4   2s1/2 -1/2  -1   7     -48.05523755      -209106.879    -0.998
   4   2s1/2  1/2  -1   3     -48.05436390       209111.747     0.998
                                                      4.868    -0.000

   4   2p3/2 -3/2  -2   9     -40.10978613       -35186.181    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955777       -11739.506    -0.332
   4   2p1/2 -1/2   1   5     -40.74292647       -61872.979     0.331
   4   2p3/2  1/2  -2   3     -40.10932958        11718.256     0.334
   4   2p1/2  1/2   1   3     -40.74314962        61893.395    -0.333
   4   2p3/2  3/2  -2   3     -40.10910154        35187.003     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49496525       -29945.346    -1.000
   4   3s1/2  1/2  -1   3      -4.49291879        29943.178     1.000
                                                     -2.168     0.000

   4   3p3/2 -3/2  -2  14      -2.38769831        -4285.839    -1.000
   4   3p3/2 -1/2  -2   4      -2.38702434        -1460.951    -0.310
   4   3p1/2 -1/2   1   5      -2.46311804        -7531.657     0.310
   4   3p3/2  1/2  -2   4      -2.38636214         1398.478     0.356
   4   3p1/2  1/2   1   4      -2.46378335         7594.619    -0.356
   4   3p3/2  3/2  -2   3      -2.38571114         4285.349     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.833
                                      (S)             2.845
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000216

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40090193      -345273.731    -0.997
   5   1s1/2  1/2  -1   2    -109.40090631       345273.730     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76066156       -23345.466    -1.000
   5   2s1/2  1/2  -1   2      -6.76066608        23345.468     1.000
                                                      0.002     0.000

   5   2p3/2 -3/2  -2  18      -3.97152689        -3545.877    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152866        -1181.796    -0.333
   5   2p1/2 -1/2   1   5      -4.00387236        -6008.704     0.333
   5   2p3/2  1/2  -2   2      -3.97153044         1182.122     0.333
   5   2p1/2  1/2   1   2      -4.00387058         6008.379    -0.333
   5   2p3/2  3/2  -2   2      -3.97153221         3545.877     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    -355.63954480     -1761354.329    -0.992
   6   1s1/2  1/2  -1   2    -355.63954276      1761354.337     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15147691      -154129.099    -0.999
   6   2s1/2  1/2  -1   2     -38.15150191       154128.951     0.999
                                                     -0.148     0.000

   6   2p3/2 -3/2  -2  10     -31.28418855       -25846.091    -0.998
   6   2p3/2 -1/2  -2   3     -31.28419483        -8615.038    -0.333
   6   2p1/2 -1/2   1   5     -31.70719413       -45067.717     0.332
   6   2p3/2  1/2  -2   2     -31.28420111         8615.681     0.333
   6   2p1/2  1/2   1   2     -31.70718799        45067.100    -0.332
   6   2p3/2  3/2  -2   2     -31.28420739        25846.065     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38498957       -21243.858    -1.000
   6   3s1/2  1/2  -1   3      -3.38506115        21243.897     1.000
                                                      0.039    -0.000

   6   3p3/2 -3/2  -2  15      -1.65184901        -2971.594    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187205         -989.338    -0.335
   6   3p1/2 -1/2   1   5      -1.70009901        -5197.239     0.334
   6   3p3/2  1/2  -2   3      -1.65189510          991.733     0.332
   6   3p1/2  1/2   1   3      -1.70007588         5194.832    -0.332
   6   3p3/2  3/2  -2   3      -1.65191818         2971.606     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.100
                                      (S)            -0.101
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000021

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04688437     -2023733.406    -0.991
   7   1s1/2  1/2  -1   1    -392.04688426      2023733.405     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00263823      -180157.981    -0.998
   7   2s1/2  1/2  -1   2     -43.00267846       180157.762     0.998
                                                     -0.219     0.000

   7   2p3/2 -3/2  -2   9     -35.60665390       -30276.012    -0.998
   7   2p3/2 -1/2  -2   4     -35.60666439       -10091.486    -0.333
   7   2p1/2 -1/2   1   5     -36.12696474       -53013.779     0.332
   7   2p3/2  1/2  -2   3     -35.60667488        10092.509     0.333
   7   2p1/2  1/2   1   2     -36.12695447        53012.794    -0.332
   7   2p3/2  3/2  -2   2     -35.60668537        30275.974     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94695615       -25404.563    -1.000
   7   3s1/2  1/2  -1   3      -3.94705903        25404.630     1.000
                                                      0.068    -0.000

   7   3p3/2 -3/2  -2  14      -2.02856938        -3603.258    -1.000
   7   3p3/2 -1/2  -2   3      -2.02860269        -1199.446    -0.335
   7   3p1/2 -1/2   1   5      -2.09014910        -6330.638     0.334
   7   3p3/2  1/2  -2   3      -2.02863605         1202.740     0.332
   7   3p1/2  1/2   1   3      -2.09011564         6327.325    -0.332
   7   3p3/2  3/2  -2   3      -2.02866943         3603.276     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.151
                                      (S)            -0.152
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21393419     -2312161.195    -0.990
   8   1s1/2  1/2  -1   2    -430.21393955      2312161.033     0.990
                                                     -0.162     0.000

   8   2s1/2 -1/2  -1   7     -48.05828374      -209112.446    -0.998
   8   2s1/2  1/2  -1   3     -48.05929094       209106.843     0.998
                                                     -5.603     0.000

   8   2p3/2 -3/2  -2   9     -40.11305143       -35187.146    -0.998
   8   2p3/2 -1/2  -2   3     -40.11331424       -11716.667    -0.334
   8   2p1/2 -1/2   1   5     -40.74717052       -61895.089     0.333
   8   2p3/2  1/2  -2   3     -40.11357727        11741.160     0.332
   8   2p1/2  1/2   1   3     -40.74691331        61871.557    -0.330
   8   2p3/2  3/2  -2   3     -40.11384051        35186.200     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49625995       -29947.058    -1.000
   8   3s1/2  1/2  -1   3      -4.49862770        29949.442     1.000
                                                      2.384    -0.000

   8   3p3/2 -3/2  -2  14      -2.38885570        -4286.379    -1.000
   8   3p3/2 -1/2  -2   4      -2.38960801        -1394.274    -0.360
   8   3p1/2 -1/2   1   5      -2.46716521        -7600.983     0.359
   8   3p3/2  1/2  -2   4      -2.39037527         1466.667     0.306
   8   3p1/2  1/2   1   4      -2.46639451         7528.051    -0.306
   8   3p3/2  3/2  -2   3      -2.39115841         4286.919     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -3.365
                                      (S)            -3.380
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000244


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317873279
                  INT       -0.0317873279     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000071846
                  INT       -0.0000071846     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001222
                  INT        0.0000001222     RAT   0.9999999999
 IT   2  charge   DNS       -0.0377016973
                  INT       -0.0377016973     RAT   1.0000000000
 IT   2  spin     DNS        0.0000277593
                  INT        0.0000277593     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000093968
                  INT       -0.0000093968     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169420083
                  INT       -0.0169420083     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004022983
                  INT       -0.0004022983     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000151252
                  INT        0.0000151252     RAT   1.0000000000
 IT   4  charge   DNS        0.0039456610
                  INT        0.0039456610     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008274585
                  INT       -0.0008274585     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000084498
                  INT        0.0000084498     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321088724
                  INT       -0.0321088724     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000037495
                  INT       -0.0000037495     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002052
                  INT       -0.0000002052     RAT   0.9999999999
 IT   6  charge   DNS       -0.0432218727
                  INT       -0.0432218727     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000582756
                  INT       -0.0000582756     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000073867
                  INT        0.0000073867     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277930185
                  INT       -0.0277930185     RAT   1.0000000000
 IT   7  spin     DNS        0.0001788286
                  INT        0.0001788286     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000069787
                  INT       -0.0000069787     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590309
                  INT       -0.0068590309     RAT   1.0000000000
 IT   8  spin     DNS        0.0010020363
                  INT        0.0010020363     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000208949
                  INT       -0.0000208949     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999734340
 <SCF>:     TOTDOSEF    33.5478698131  TOTDOSEFX   33.5478698131

 <CHRDNS>:  TOTNOS       8.9999734340  DQ          -0.0000265660
 <CHRDNS>:  TOTDOS      33.5478698131  TOTDOSX     33.5478698131


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002657 els.
 E_F CORRECTION      0.00000079
 NEW FERMI ENERGY    0.69790172


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.25 s     -0.00
  p    1.7454   1.5386    0.0008  -0.0000   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0023   0.0002  -0.00024 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum   4.0824   2.9852    0.0038   0.0001  -0.00023 -0.00000    -0.25 v+c   -0.26
 E_band         1.28328970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.11 s      0.02
  p    2.7676   0.6822   -0.0017   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5630   2.5979   -0.0662  -0.0004   0.00317 -0.00005    -0.01 cor    0.02
  f    0.4107   0.0670    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  18.9631   3.9080   -0.0674  -0.0002   0.00317 -0.00005    -0.13 v+c   -0.12
 E_band         2.19480731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.77 s      0.94
  p    2.6213   0.7461   -0.0008  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6843   3.5886   -0.0601  -0.0084   0.00126  0.00015     0.07 cor    0.93
  f    0.3945   0.0638    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  21.9177   5.0014   -0.0604  -0.0086   0.00126  0.00015    -0.70 v+c    0.23
 E_band         2.84359887 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.86 s      2.85
  p    2.5799   0.7836   -0.0002  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6005   4.6030    0.0519  -0.0272  -0.00970  0.00028     0.22 cor    2.83
  f    0.3793   0.0609    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  22.7788   6.0818    0.0522  -0.0278  -0.00970  0.00028    -1.64 v+c    1.20
 E_band         3.48723488 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.34 s      0.00
  p    1.7202   1.5402    0.0014   0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0014  -0.0002   0.00028  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum   4.2317   2.9977   -0.0000  -0.0002   0.00028  0.00000     0.35 v+c    0.35
 E_band         1.27710897 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.15 s     -0.10
  p    2.5837   0.7005    0.0030  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1378   2.5946    0.0562   0.0006  -0.00225  0.00004     0.01 cor   -0.10
  f    0.4123   0.0676   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  17.3705   3.9201    0.0594   0.0003  -0.00225  0.00004     0.17 v+c    0.07
 E_band         2.18007227 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.24 s     -0.15
  p    2.4590   0.7622    0.0029  -0.0001  -0.00006  0.00000     0.01 ns     0.00
  d   18.2764   3.5870    0.0712   0.0029  -0.00236 -0.00004    -0.02 cor   -0.15
  f    0.3957   0.0645   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  21.3660   5.0126    0.0743   0.0027  -0.00237 -0.00004     0.22 v+c    0.07
 E_band         2.82657488 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.19 s     -3.38
  p    2.4314   0.7971    0.0020   0.0004  -0.00005 -0.00000    -0.01 ns     0.01
  d   20.7917   4.6056   -0.0129   0.0328   0.01223 -0.00036    -0.27 cor   -3.36
  f    0.3800   0.0616   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  23.8415   6.0932   -0.0107   0.0334   0.01223 -0.00036     1.92 v+c   -1.45
 E_band         3.47443311 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5479   9.0000            -0.0002            0.00001
 E_band         4.89131779 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985230644188567     
 <SCF>:   QEL    21.908033801960833     
 <SCF>:   QEL    23.001420124372334     
 <SCF>:   QEL    24.081817851891799     
 <SCF>:   QEL    12.997748706702836     
 <SCF>:   QEL    21.920070931588402     
 <SCF>:   QEL    23.012575580215810     
 <SCF>:   QEL    24.093222608166929     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00142   0.00142   0.00000    1  -0.00209   0.00146
       4   721  24  24.08182   0.08182  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993   0.00000    2   0.00209  -0.00146
       7   721  23  23.01258   0.01258   0.00000    2   0.00209  -0.00146
       8   721  24  24.09322   0.09322   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843303

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750648
 *******************************************************************************

     rms-error for type  1:  V =  1.4951D-04     B =  4.8307D-05
     rms-error for type  2:  V =  1.4557D-04     B =  3.3393D-05
     rms-error for type  3:  V =  9.6525D-05     B =  2.6684D-04
     rms-error for type  4:  V =  1.9827D-04     B =  1.4578D-04
     rms-error for type  5:  V =  1.6498D-04     B =  3.9622D-05
     rms-error for type  6:  V =  1.2511D-04     B =  1.0235D-04
     rms-error for type  7:  V =  8.2956D-05     B =  2.9821D-04
     rms-error for type  8:  V =  1.9726D-04     B =  2.2475D-04
     iter.  47     average:  V =  1.9827D-04     B =  2.9821D-04

     execution time for last iteration        11.202 sec


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


 *******************************************************************************
  47 ERR 0.198E-03 0.298E-03 EF  0.69790  0.00000 D  33.548 M  -0.0002   0.0000
     ETOT      -3090.29843303    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394404     2     2    core     -
          Al     1  13   2  s  1/2      -6.755840     2     4    core     -
          Al     1  13   2  p  1/2      -3.998991
          Al     1  13   2  p  3/2      -3.966658     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633015     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144358     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700125
          Ti     2  22   2  p  3/2     -31.277129     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379647     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695164
          Ti     2  22   3  p  3/2      -1.647006     6    18    core     -

          V      3  23   1  s  1/2    -392.040540     2     2    core     -
          V      3  23   2  s  1/2     -42.996119     2     4    core     -
          V      3  23   2  p  1/2     -36.120445
          V      3  23   2  p  3/2     -35.600154     6    10    core     -
          V      3  23   3  s  1/2      -3.941636     2    12    core     -
          V      3  23   3  p  1/2      -2.085075
          V      3  23   3  p  3/2      -2.023599     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054824     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743065
          Cr     4  24   2  p  3/2     -40.109471     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493942     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386705     6    18    core     -

          Al     5  13   1  s  1/2    -109.400913     2     2    core     -
          Al     5  13   2  s  1/2      -6.760666     2     4    core     -
          Al     5  13   2  p  1/2      -4.003873
          Al     5  13   2  p  3/2      -3.971531     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639573     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151502     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707206
          Ti     6  22   2  p  3/2     -31.284213     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385026     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700088
          Ti     6  22   3  p  3/2      -1.651884     6    18    core     -

          V      7  23   1  s  1/2    -392.046910     2     2    core     -
          V      7  23   2  s  1/2     -43.002669     2     4    core     -
          V      7  23   2  p  1/2     -36.126972
          V      7  23   2  p  3/2     -35.606682     6    10    core     -
          V      7  23   3  s  1/2      -3.947007     2    12    core     -
          V      7  23   3  p  1/2      -2.090132
          V      7  23   3  p  3/2      -2.028619     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213989     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058811     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747069
          Cr     8  24   2  p  3/2     -40.113473     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39440425      -345272.754    -0.997
   1   1s1/2  1/2  -1   2    -109.39440305       345272.752     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75584063       -23341.913    -1.000
   1   2s1/2  1/2  -1   2      -6.75583950        23341.911     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96665848        -3545.027    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665810        -1181.710    -0.333
   1   2p1/2 -1/2   1   6      -3.99899131        -6007.081     0.333
   1   2p3/2  1/2  -2   2      -3.96665772         1181.641     0.333
   1   2p1/2  1/2   1   3      -3.99899169         6007.151    -0.333
   1   2p3/2  3/2  -2   2      -3.96665735         3545.026     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.004
                                      (S)            -0.004
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63301463     -1761354.833    -0.992
   2   1s1/2  1/2  -1   1    -355.63301466      1761354.832     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14436122      -154129.330    -0.999
   2   2s1/2  1/2  -1   2     -38.14435383       154129.369     0.999
                                                      0.040    -0.000

   2   2p3/2 -3/2  -2  10     -31.27713203       -25846.235    -0.998
   2   2p3/2 -1/2  -2   3     -31.27713009        -8615.512    -0.333
   2   2p1/2 -1/2   1   5     -31.70012447       -45067.600     0.332
   2   2p3/2  1/2  -2   2     -31.27712816         8615.314     0.333
   2   2p1/2  1/2   1   2     -31.70012637        45067.791    -0.332
   2   2p3/2  3/2  -2   2     -31.27712622        25846.242     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37965649       -21234.195    -1.000
   2   3s1/2  1/2  -1   3      -3.37963731        21234.174     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.64701461        -2969.378    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700862         -990.103    -0.333
   2   3p1/2 -1/2   1   5      -1.69516110        -5191.928     0.333
   2   3p3/2  1/2  -2   3      -1.64700262          989.480     0.334
   2   3p1/2  1/2   1   3      -1.69516713         5192.558    -0.333
   2   3p3/2  3/2  -2   3      -1.64699663         2969.372     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: -0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04054022     -2023733.352    -0.991
   3   1s1/2  1/2  -1   1    -392.04054005      2023733.382     0.991
                                                      0.030    -0.000

   3   2s1/2 -1/2  -1   7     -42.99623824      -180157.210    -0.998
   3   2s1/2  1/2  -1   3     -42.99599952       180158.532     0.998
                                                      1.321    -0.000

   3   2p3/2 -3/2  -2   9     -35.60024791       -30275.927    -0.998
   3   2p3/2 -1/2  -2   3     -35.60018539       -10095.062    -0.332
   3   2p1/2 -1/2   1   5     -36.12041454       -53010.435     0.331
   3   2p3/2  1/2  -2   3     -35.60012288        10088.967     0.333
   3   2p1/2  1/2   1   3     -36.12047574        53016.304    -0.332
   3   2p3/2  3/2  -2   3     -35.60006039        30276.151     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94194509       -25397.405    -1.000
   3   3s1/2  1/2  -1   3      -3.94132632        25396.975     1.000
                                                     -0.430     0.000

   3   3p3/2 -3/2  -2  14      -2.02390118        -3601.521    -1.000
   3   3p3/2 -1/2  -2   4      -2.02369831        -1210.587    -0.324
   3   3p1/2 -1/2   1   5      -2.08497524        -6315.781     0.324
   3   3p3/2  1/2  -2   3      -2.02349679         1190.678     0.342
   3   3p1/2  1/2   1   3      -2.08517741         6335.790    -0.342
   3   3p3/2  3/2  -2   3      -2.02329657         3601.419     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.916
                                      (S)             0.921
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000165

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20977389     -2312160.353    -0.990
   4   1s1/2  1/2  -1   2    -430.20976885      2312160.497     0.990
                                                      0.144    -0.000

   4   2s1/2 -1/2  -1   7     -48.05525782      -209106.965    -0.998
   4   2s1/2  1/2  -1   3     -48.05439092       209111.795     0.998
                                                      4.830    -0.000

   4   2p3/2 -3/2  -2   9     -40.10981056       -35186.199    -0.998
   4   2p3/2 -1/2  -2   3     -40.10958396       -11739.428    -0.332
   4   2p1/2 -1/2   1   5     -40.74295468       -61873.083     0.331
   4   2p3/2  1/2  -2   3     -40.10935752        11718.343     0.334
   4   2p1/2  1/2   1   3     -40.74317611        61893.341    -0.333
   4   2p3/2  3/2  -2   3     -40.10913124        35187.014     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49495783       -29945.353    -1.000
   4   3s1/2  1/2  -1   3      -4.49292666        29943.208     1.000
                                                     -2.145     0.000

   4   3p3/2 -3/2  -2  14      -2.38769117        -4285.840    -1.000
   4   3p3/2 -1/2  -2   4      -2.38702225        -1460.704    -0.310
   4   3p1/2 -1/2   1   5      -2.46312058        -7531.914     0.310
   4   3p3/2  1/2  -2   4      -2.38636494         1398.692     0.356
   4   3p1/2  1/2   1   4      -2.46378098         7594.410    -0.356
   4   3p3/2  3/2  -2   3      -2.38571864         4285.356     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.816
                                      (S)             2.829
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000215

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40091139      -345273.744    -0.997
   5   1s1/2  1/2  -1   2    -109.40091558       345273.743     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76066350       -23345.466    -1.000
   5   2s1/2  1/2  -1   2      -6.76066781        23345.468     1.000
                                                      0.002     0.000

   5   2p3/2 -3/2  -2  18      -3.97152891        -3545.877    -1.000
   5   2p3/2 -1/2  -2   3      -3.97153060        -1181.804    -0.333
   5   2p1/2 -1/2   1   5      -4.00387422        -6008.698     0.333
   5   2p3/2  1/2  -2   2      -3.97153229         1182.114     0.333
   5   2p1/2  1/2   1   2      -4.00387253         6008.388    -0.333
   5   2p3/2  3/2  -2   2      -3.97153398         3545.877     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    -355.63957393     -1761354.351    -0.992
   6   1s1/2  1/2  -1   2    -355.63957195      1761354.359     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15149052      -154129.129    -0.999
   6   2s1/2  1/2  -1   2     -38.15151415       154128.988     0.999
                                                     -0.140     0.000

   6   2p3/2 -3/2  -2  10     -31.28420381       -25846.098    -0.998
   6   2p3/2 -1/2  -2   3     -31.28420974        -8615.059    -0.333
   6   2p1/2 -1/2   1   5     -31.70720882       -45067.713     0.332
   6   2p3/2  1/2  -2   2     -31.28421567         8615.665     0.333
   6   2p1/2  1/2   1   2     -31.70720303        45067.131    -0.332
   6   2p3/2  3/2  -2   2     -31.28422160        25846.073     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38499225       -21243.869    -1.000
   6   3s1/2  1/2  -1   3      -3.38505978        21243.906     1.000
                                                      0.038    -0.000

   6   3p3/2 -3/2  -2  15      -1.65185146        -2971.596    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187318         -989.407    -0.334
   6   3p1/2 -1/2   1   5      -1.70009885        -5197.174     0.334
   6   3p3/2  1/2  -2   3      -1.65189491          991.665     0.332
   6   3p1/2  1/2   1   3      -1.70007704         5194.904    -0.332
   6   3p3/2  3/2  -2   3      -1.65191666         2971.608     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04690991     -2023733.427    -0.991
   7   1s1/2  1/2  -1   1    -392.04690978      2023733.426     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00264699      -180158.026    -0.998
   7   2s1/2  1/2  -1   2     -43.00269180       180157.781     0.998
                                                     -0.245     0.000

   7   2p3/2 -3/2  -2   9     -35.60666482       -30276.021    -0.998
   7   2p3/2 -1/2  -2   4     -35.60667651       -10091.430    -0.333
   7   2p1/2 -1/2   1   5     -36.12697817       -53013.848     0.332
   7   2p3/2  1/2  -2   3     -35.60668820        10092.570     0.333
   7   2p1/2  1/2   1   2     -36.12696673        53012.750    -0.332
   7   2p3/2  3/2  -2   2     -35.60669989        30275.979     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94694999       -25404.565    -1.000
   7   3s1/2  1/2  -1   3      -3.94706474        25404.642     1.000
                                                      0.077    -0.000

   7   3p3/2 -3/2  -2  14      -2.02856335        -3603.258    -1.000
   7   3p3/2 -1/2  -2   3      -2.02860052        -1199.256    -0.335
   7   3p1/2 -1/2   1   5      -2.09015084        -6330.831     0.335
   7   3p3/2  1/2  -2   3      -2.02863774         1202.932     0.332
   7   3p1/2  1/2   1   3      -2.09011350         6327.135    -0.331
   7   3p3/2  3/2  -2   3      -2.02867500         3603.279     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.168
                                      (S)            -0.169
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000020

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21398620     -2312161.232    -0.990
   8   1s1/2  1/2  -1   2    -430.21399153      2312161.071     0.990
                                                     -0.161     0.000

   8   2s1/2 -1/2  -1   7     -48.05830863      -209112.509    -0.998
   8   2s1/2  1/2  -1   3     -48.05931364       209106.918     0.998
                                                     -5.591     0.000

   8   2p3/2 -3/2  -2   9     -40.11307960       -35187.160    -0.998
   8   2p3/2 -1/2  -2   3     -40.11334184       -11716.699    -0.334
   8   2p1/2 -1/2   1   5     -40.74719784       -61895.089     0.333
   8   2p3/2  1/2  -2   3     -40.11360429        11741.138     0.332
   8   2p1/2  1/2   1   3     -40.74694119        61871.609    -0.330
   8   2p3/2  3/2  -2   3     -40.11386696        35186.215     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49626287       -29947.075    -1.000
   8   3s1/2  1/2  -1   3      -4.49862498        29949.461     1.000
                                                      2.386    -0.000

   8   3p3/2 -3/2  -2  14      -2.38885863        -4286.383    -1.000
   8   3p3/2 -1/2  -2   4      -2.38960912        -1394.357    -0.359
   8   3p1/2 -1/2   1   5      -2.46716434        -7600.907     0.359
   8   3p3/2  1/2  -2   4      -2.39037449         1466.571     0.306
   8   3p1/2  1/2   1   4      -2.46639552         7528.154    -0.306
   8   3p3/2  3/2  -2   3      -2.39115565         4286.922     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -3.352
                                      (S)            -3.367
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000243


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317873918
                  INT       -0.0317873918     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000072705
                  INT       -0.0000072705     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001292
                  INT        0.0000001292     RAT   1.0000000004
 IT   2  charge   DNS       -0.0377015295
                  INT       -0.0377015295     RAT   1.0000000000
 IT   2  spin     DNS        0.0000273577
                  INT        0.0000273577     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000094265
                  INT       -0.0000094265     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419171
                  INT       -0.0169419171     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003993723
                  INT       -0.0003993723     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000148869
                  INT        0.0000148869     RAT   1.0000000000
 IT   4  charge   DNS        0.0039456238
                  INT        0.0039456238     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008242256
                  INT       -0.0008242256     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000083372
                  INT        0.0000083372     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089242
                  INT       -0.0321089242     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000038114
                  INT       -0.0000038114     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001987
                  INT       -0.0000001987     RAT   1.0000000002
 IT   6  charge   DNS       -0.0432217949
                  INT       -0.0432217949     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000588337
                  INT       -0.0000588337     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000073259
                  INT        0.0000073259     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277929918
                  INT       -0.0277929918     RAT   1.0000000000
 IT   7  spin     DNS        0.0001798565
                  INT        0.0001798565     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000071693
                  INT       -0.0000071693     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068592070
                  INT       -0.0068592070     RAT   1.0000000000
 IT   8  spin     DNS        0.0009969676
                  INT        0.0009969676     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000209018
                  INT       -0.0000209018     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999868904
 <SCF>:     TOTDOSEF    33.5477278104  TOTDOSEFX   33.5477278104

 <CHRDNS>:  TOTNOS       8.9999868904  DQ          -0.0000131096
 <CHRDNS>:  TOTDOS      33.5477278104  TOTDOSX     33.5477278104


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001311 els.
 E_F CORRECTION      0.00000039
 NEW FERMI ENERGY    0.69790211


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.25 s     -0.00
  p    1.7454   1.5386    0.0008  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0023   0.0002  -0.00024 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0007   0.0001  -0.00006  0.00000   -0.00
 sum   4.0824   2.9852    0.0037   0.0001  -0.00023 -0.00000    -0.25 v+c   -0.26
 E_band         1.28329148 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.12 s      0.02
  p    2.7676   0.6822   -0.0017   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5629   2.5979   -0.0661  -0.0004   0.00316 -0.00005    -0.01 cor    0.02
  f    0.4107   0.0670    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum  18.9631   3.9080   -0.0674  -0.0003   0.00315 -0.00005    -0.13 v+c   -0.12
 E_band         2.19480760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.76 s      0.92
  p    2.6212   0.7461   -0.0009  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6842   3.5886   -0.0602  -0.0083   0.00128  0.00014     0.07 cor    0.92
  f    0.3945   0.0638    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  21.9176   5.0014   -0.0606  -0.0085   0.00128  0.00014    -0.69 v+c    0.22
 E_band         2.84359940 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.85 s      2.83
  p    2.5799   0.7836   -0.0002  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6004   4.6030    0.0514  -0.0270  -0.00963  0.00028     0.22 cor    2.82
  f    0.3793   0.0609    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  22.7787   6.0818    0.0516  -0.0277  -0.00963  0.00028    -1.63 v+c    1.18
 E_band         3.48723732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.34 s      0.00
  p    1.7201   1.5402    0.0013   0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0014  -0.0002   0.00028  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum   4.2317   2.9978   -0.0001  -0.0002   0.00027  0.00000     0.34 v+c    0.34
 E_band         1.27711094 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.15 s     -0.09
  p    2.5837   0.7005    0.0029  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1378   2.5946    0.0557   0.0006  -0.00224  0.00004     0.01 cor   -0.09
  f    0.4123   0.0676   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  17.3705   3.9201    0.0589   0.0003  -0.00224  0.00004     0.16 v+c    0.07
 E_band         2.18007277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.25 s     -0.17
  p    2.4589   0.7622    0.0028  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   18.2763   3.5870    0.0707   0.0030  -0.00232 -0.00004    -0.02 cor   -0.17
  f    0.3957   0.0645   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  21.3659   5.0126    0.0737   0.0028  -0.00233 -0.00004     0.23 v+c    0.06
 E_band         2.82657517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.18 s     -3.37
  p    2.4313   0.7971    0.0019   0.0004  -0.00005 -0.00000    -0.01 ns     0.01
  d   20.7917   4.6056   -0.0130   0.0327   0.01219 -0.00036    -0.27 cor   -3.35
  f    0.3800   0.0616   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  23.8414   6.0932   -0.0109   0.0333   0.01220 -0.00036     1.90 v+c   -1.45
 E_band         3.47443371 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5477   9.0000            -0.0001            0.00001
 E_band         4.89131989 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985234149899718     
 <SCF>:   QEL    21.908031463272419     
 <SCF>:   QEL    23.001418290187786     
 <SCF>:   QEL    24.081819314012677     
 <SCF>:   QEL    12.997753008417188     
 <SCF>:   QEL    21.920069321288683     
 <SCF>:   QEL    23.012573771783941     
 <SCF>:   QEL    24.093220891038580     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00142   0.00142  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08182   0.08182   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09322   0.09322  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843304

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750648
 *******************************************************************************

     rms-error for type  1:  V =  1.5040D-04     B =  4.3932D-05
     rms-error for type  2:  V =  1.0139D-04     B =  3.2229D-05
     rms-error for type  3:  V =  7.5286D-05     B =  2.5265D-04
     rms-error for type  4:  V =  1.7136D-04     B =  1.4851D-04
     rms-error for type  5:  V =  1.7742D-04     B =  3.5787D-05
     rms-error for type  6:  V =  1.0058D-04     B =  9.6210D-05
     rms-error for type  7:  V =  6.6542D-05     B =  2.7990D-04
     rms-error for type  8:  V =  1.9815D-04     B =  2.1227D-04
     iter.  48     average:  V =  1.9815D-04     B =  2.7990D-04

     execution time for last iteration        11.203 sec


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


 *******************************************************************************
  48 ERR 0.198E-03 0.280E-03 EF  0.69790  0.00000 D  33.548 M  -0.0001   0.0000
     ETOT      -3090.29843304    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394428     2     2    core     -
          Al     1  13   2  s  1/2      -6.755843     2     4    core     -
          Al     1  13   2  p  1/2      -3.998995
          Al     1  13   2  p  3/2      -3.966661     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633094     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144395     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700168
          Ti     2  22   2  p  3/2     -31.277171     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379649     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695166
          Ti     2  22   3  p  3/2      -1.647007     6    18    core     -

          V      3  23   1  s  1/2    -392.040607     2     2    core     -
          V      3  23   2  s  1/2     -42.996150     2     4    core     -
          V      3  23   2  p  1/2     -36.120481
          V      3  23   2  p  3/2     -35.600189     6    10    core     -
          V      3  23   3  s  1/2      -3.941636     2    12    core     -
          V      3  23   3  p  1/2      -2.085075
          V      3  23   3  p  3/2      -2.023599     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209896     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743132
          Cr     4  24   2  p  3/2     -40.109537     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493942     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463440
          Cr     4  24   3  p  3/2      -2.386705     6    18    core     -

          Al     5  13   1  s  1/2    -109.400936     2     2    core     -
          Al     5  13   2  s  1/2      -6.760669     2     4    core     -
          Al     5  13   2  p  1/2      -4.003877
          Al     5  13   2  p  3/2      -3.971535     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639643     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707241
          Ti     6  22   2  p  3/2     -31.284248     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385027     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700089
          Ti     6  22   3  p  3/2      -1.651885     6    18    core     -

          V      7  23   1  s  1/2    -392.046972     2     2    core     -
          V      7  23   2  s  1/2     -43.002696     2     4    core     -
          V      7  23   2  p  1/2     -36.127004
          V      7  23   2  p  3/2     -35.606713     6    10    core     -
          V      7  23   3  s  1/2      -3.947007     2    12    core     -
          V      7  23   3  p  1/2      -2.090132
          V      7  23   3  p  3/2      -2.028618     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214116     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058869     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747137
          Cr     8  24   2  p  3/2     -40.113540     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39442907      -345272.788    -0.997
   1   1s1/2  1/2  -1   2    -109.39442743       345272.787     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75584359       -23341.917    -1.000
   1   2s1/2  1/2  -1   2      -6.75584197        23341.915     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96666185        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96666126        -1181.730    -0.333
   1   2p1/2 -1/2   1   5      -3.99899428        -6007.066     0.333
   1   2p3/2  1/2  -2   2      -3.96666068         1181.623     0.333
   1   2p1/2  1/2   1   2      -3.99899487         6007.173    -0.333
   1   2p3/2  3/2  -2   2      -3.96666009         3545.028     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    -355.63309351     -1761354.889    -0.992
   2   1s1/2  1/2  -1   1    -355.63309364      1761354.888     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14439940      -154129.414    -0.999
   2   2s1/2  1/2  -1   2     -38.14439053       154129.462     0.999
                                                      0.049    -0.000

   2   2p3/2 -3/2  -2  10     -31.27717472       -25846.254    -0.998
   2   2p3/2 -1/2  -2   3     -31.27717242        -8615.537    -0.333
   2   2p1/2 -1/2   1   5     -31.70016678       -45067.615     0.332
   2   2p3/2  1/2  -2   7     -31.27717011         8615.301     0.333
   2   2p1/2  1/2   1   2     -31.70016904        45067.843    -0.332
   2   2p3/2  3/2  -2   2     -31.27716780        25846.262     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966095       -21234.233    -1.000
   2   3s1/2  1/2  -1   3      -3.37963739        21234.211     1.000
                                                     -0.023     0.000

   2   3p3/2 -3/2  -2  14      -1.64701827        -2969.386    -1.000
   2   3p3/2 -1/2  -2   3      -1.64701085         -990.180    -0.333
   2   3p1/2 -1/2   1   5      -1.69516203        -5191.867     0.333
   2   3p3/2  1/2  -2   3      -1.64700343          989.409     0.334
   2   3p1/2  1/2   1   3      -1.69516949         5192.645    -0.333
   2   3p3/2  3/2  -2   3      -1.64699601         2969.379     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: -0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060702     -2023733.404    -0.991
   3   1s1/2  1/2  -1   1    -392.04060684      2023733.432     0.991
                                                      0.028    -0.000

   3   2s1/2 -1/2  -1   7     -42.99626371      -180157.324    -0.998
   3   2s1/2  1/2  -1   3     -42.99603623       180158.583     0.998
                                                      1.259    -0.000

   3   2p3/2 -3/2  -2   9     -35.60027876       -30275.950    -0.998
   3   2p3/2 -1/2  -2   3     -35.60021918       -10094.925    -0.332
   3   2p1/2 -1/2   1   5     -36.12045158       -53010.604     0.331
   3   2p3/2  1/2  -2   3     -35.60015962        10089.116     0.333
   3   2p1/2  1/2   1   3     -36.12050990        53016.197    -0.332
   3   2p3/2  3/2  -2   3     -35.60010006        30276.163     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94193056       -25397.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94134091        25397.012     1.000
                                                     -0.409     0.000

   3   3p3/2 -3/2  -2  14      -2.02388673        -3601.524    -1.000
   3   3p3/2 -1/2  -2   4      -2.02369348        -1210.107    -0.325
   3   3p1/2 -1/2   1   5      -2.08497975        -6316.274     0.325
   3   3p3/2  1/2  -2   3      -2.02350143         1191.135     0.342
   3   3p1/2  1/2   1   3      -2.08517240         6335.342    -0.341
   3   3p3/2  3/2  -2   3      -2.02331058         3601.427     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.873
                                      (S)             0.878
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000156

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20989841     -2312160.443    -0.990
   4   1s1/2  1/2  -1   2    -430.20989343      2312160.583     0.990
                                                      0.141    -0.000

   4   2s1/2 -1/2  -1   7     -48.05530623      -209107.183    -0.998
   4   2s1/2  1/2  -1   3     -48.05445776       209111.908     0.998
                                                      4.725    -0.000

   4   2p3/2 -3/2  -2   9     -40.10986936       -35186.243    -0.998
   4   2p3/2 -1/2  -2   3     -40.10964758       -11739.215    -0.332
   4   2p1/2 -1/2   1   5     -40.74302375       -61873.361     0.331
   4   2p3/2  1/2  -2   3     -40.10942595        11718.578     0.334
   4   2p1/2  1/2   1   3     -40.74324047        61893.189    -0.333
   4   2p3/2  3/2  -2   3     -40.10920448        35187.041     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49493705       -29945.365    -1.000
   4   3s1/2  1/2  -1   3      -4.49294776        29943.283     1.000
                                                     -2.083     0.000

   4   3p3/2 -3/2  -2  14      -2.38767120        -4285.841    -1.000
   4   3p3/2 -1/2  -2   4      -2.38701612        -1460.028    -0.310
   4   3p1/2 -1/2   1   5      -2.46312711        -7532.614     0.310
   4   3p3/2  1/2  -2   4      -2.38637218         1399.279     0.355
   4   3p1/2  1/2   1   4      -2.46377405         7593.833    -0.355
   4   3p3/2  3/2  -2   3      -2.38573881         4285.371     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.771
                                      (S)             2.783
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000211

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40093379      -345273.777    -0.997
   5   1s1/2  1/2  -1   2    -109.40093749       345273.776     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76066718       -23345.466    -1.000
   5   2s1/2  1/2  -1   2      -6.76067096        23345.468     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97153278        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97153425        -1181.825    -0.333
   5   2p1/2 -1/2   1   5      -4.00387766        -6008.680     0.333
   5   2p3/2  1/2  -2   2      -3.97153572         1182.094     0.333
   5   2p1/2  1/2   1   2      -4.00387619         6008.410    -0.333
   5   2p3/2  3/2  -2   2      -3.97153719         3545.878     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    -355.63964428     -1761354.406    -0.992
   6   1s1/2  1/2  -1   2    -355.63964247      1761354.414     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152312      -154129.200    -0.999
   6   2s1/2  1/2  -1   2     -38.15154310       154129.081     0.999
                                                     -0.119     0.000

   6   2p3/2 -3/2  -2  10     -31.28424043       -25846.114    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424542        -8615.113    -0.333
   6   2p1/2 -1/2   1   5     -31.70724390       -45067.698     0.332
   6   2p3/2  1/2  -2   2     -31.28425041         8615.623     0.333
   6   2p1/2  1/2   1   2     -31.70723903        45067.208    -0.332
   6   2p3/2  3/2  -2   2     -31.28425540        25846.093     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38499872       -21243.895    -1.000
   6   3s1/2  1/2  -1   3      -3.38505546        21243.929     1.000
                                                      0.034    -0.000

   6   3p3/2 -3/2  -2  15      -1.65185744        -2971.602    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187562         -989.592    -0.334
   6   3p1/2 -1/2   1   5      -1.70009783        -5196.999     0.334
   6   3p3/2  1/2  -2   3      -1.65189382          991.483     0.332
   6   3p1/2  1/2   1   3      -1.70007956         5195.098    -0.332
   6   3p3/2  3/2  -2   3      -1.65191203         2971.613     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000013

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697250     -2023733.480    -0.991
   7   1s1/2  1/2  -1   1    -392.04697233      2023733.477     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00266787      -180158.140    -0.998
   7   2s1/2  1/2  -1   2     -43.00272498       180157.827     0.998
                                                     -0.314     0.000

   7   2p3/2 -3/2  -2   9     -35.60669112       -30276.044    -0.998
   7   2p3/2 -1/2  -2   4     -35.60670603       -10091.279    -0.333
   7   2p1/2 -1/2   1   5     -36.12701121       -53014.029     0.332
   7   2p3/2  1/2  -2   3     -35.60672094        10092.733     0.333
   7   2p1/2  1/2   1   3     -36.12699662        53012.629    -0.332
   7   2p3/2  3/2  -2   2     -35.60673585        30275.991     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94693339       -25404.570    -1.000
   7   3s1/2  1/2  -1   3      -3.94708002        25404.671     1.000
                                                      0.100    -0.000

   7   3p3/2 -3/2  -2  14      -2.02854709        -3603.259    -1.000
   7   3p3/2 -1/2  -2   3      -2.02859462        -1198.747    -0.335
   7   3p1/2 -1/2   1   5      -2.09015546        -6331.349     0.335
   7   3p3/2  1/2  -2   3      -2.02864222         1203.449     0.331
   7   3p1/2  1/2   1   3      -2.09010769         6326.622    -0.331
   7   3p3/2  3/2  -2   3      -2.02868989         3603.284     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.215
                                      (S)            -0.216
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000029

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21411358     -2312161.323    -0.990
   8   1s1/2  1/2  -1   2    -430.21411884      2312161.162     0.990
                                                     -0.161     0.000

   8   2s1/2 -1/2  -1   7     -48.05837000      -209112.662    -0.998
   8   2s1/2  1/2  -1   3     -48.05936865       209107.104     0.998
                                                     -5.558     0.000

   8   2p3/2 -3/2  -2   9     -40.11314893       -35187.193    -0.998
   8   2p3/2 -1/2  -2   3     -40.11340951       -11716.788    -0.334
   8   2p1/2 -1/2   1   5     -40.74726458       -61895.078     0.333
   8   2p3/2  1/2  -2   3     -40.11367030        11741.072     0.332
   8   2p1/2  1/2   1   3     -40.74700956        61871.747    -0.331
   8   2p3/2  3/2  -2   3     -40.11393129        35186.255     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49627098       -29947.116    -1.000
   8   3s1/2  1/2  -1   3      -4.49861688        29949.503     1.000
                                                      2.387    -0.000

   8   3p3/2 -3/2  -2  14      -2.38886678        -4286.390    -1.000
   8   3p3/2 -1/2  -2   4      -2.38961206        -1394.593    -0.359
   8   3p1/2 -1/2   1   5      -2.46716157        -7600.688     0.359
   8   3p3/2  1/2  -2   4      -2.39037200         1466.295     0.306
   8   3p1/2  1/2   1   4      -2.46639818         7528.447    -0.306
   8   3p3/2  3/2  -2   3      -2.39114752         4286.930     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.316
                                      (S)            -3.331
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000240


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317873774
                  INT       -0.0317873774     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000075012
                  INT       -0.0000075012     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001482
                  INT        0.0000001482     RAT   1.0000000004
 IT   2  charge   DNS       -0.0377022362
                  INT       -0.0377022362     RAT   1.0000000000
 IT   2  spin     DNS        0.0000262944
                  INT        0.0000262944     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000095042
                  INT       -0.0000095042     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169423549
                  INT       -0.0169423549     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003913455
                  INT       -0.0003913455     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000142401
                  INT        0.0000142401     RAT   1.0000000000
 IT   4  charge   DNS        0.0039457306
                  INT        0.0039457306     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008152214
                  INT       -0.0008152214     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000080343
                  INT        0.0000080343     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089321
                  INT       -0.0321089321     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000039760
                  INT       -0.0000039760     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001813
                  INT       -0.0000001813     RAT   0.9999999999
 IT   6  charge   DNS       -0.0432221887
                  INT       -0.0432221887     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000603155
                  INT       -0.0000603155     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000071598
                  INT        0.0000071598     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277930794
                  INT       -0.0277930794     RAT   1.0000000000
 IT   7  spin     DNS        0.0001825293
                  INT        0.0001825293     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000076776
                  INT       -0.0000076776     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068592394
                  INT       -0.0068592394     RAT   1.0000000000
 IT   8  spin     DNS        0.0009829429
                  INT        0.0009829429     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000209114
                  INT       -0.0000209114     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999627210
 <SCF>:     TOTDOSEF    33.5478921699  TOTDOSEFX   33.5478921699

 <CHRDNS>:  TOTNOS       8.9999627210  DQ          -0.0000372790
 <CHRDNS>:  TOTDOS      33.5478921699  TOTDOSX     33.5478921699


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003728 els.
 E_F CORRECTION      0.00000111
 NEW FERMI ENERGY    0.69790322


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.26 s     -0.00
  p    1.7454   1.5386    0.0007  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0023   0.0002  -0.00024 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0006   0.0001  -0.00006  0.00000   -0.00
 sum   4.0824   2.9852    0.0036   0.0001  -0.00023 -0.00000    -0.26 v+c   -0.27
 E_band         1.28329600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.13 s      0.02
  p    2.7676   0.6822   -0.0019   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5630   2.5979   -0.0659  -0.0004   0.00311 -0.00005    -0.01 cor    0.02
  f    0.4107   0.0670    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  18.9632   3.9080   -0.0674  -0.0003   0.00311 -0.00005    -0.14 v+c   -0.12
 E_band         2.19480780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.73 s      0.88
  p    2.6212   0.7461   -0.0010  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6843   3.5886   -0.0604  -0.0080   0.00134  0.00014     0.07 cor    0.87
  f    0.3945   0.0638    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  21.9178   5.0014   -0.0610  -0.0082   0.00134  0.00014    -0.67 v+c    0.20
 E_band         2.84360114 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.84 s      2.78
  p    2.5799   0.7836   -0.0004  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6006   4.6030    0.0499  -0.0266  -0.00943  0.00027     0.21 cor    2.77
  f    0.3793   0.0609    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  22.7788   6.0818    0.0500  -0.0272  -0.00943  0.00027    -1.62 v+c    1.15
 E_band         3.48724341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.32 s      0.00
  p    1.7201   1.5402    0.0012   0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0014  -0.0002   0.00027  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum   4.2317   2.9978   -0.0002  -0.0002   0.00026  0.00000     0.33 v+c    0.33
 E_band         1.27711580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.13 s     -0.08
  p    2.5837   0.7005    0.0027  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1379   2.5945    0.0544   0.0005  -0.00222  0.00004     0.01 cor   -0.08
  f    0.4123   0.0676   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  17.3705   3.9201    0.0573   0.0002  -0.00222  0.00004     0.14 v+c    0.07
 E_band         2.18007349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.27 s     -0.22
  p    2.4589   0.7622    0.0026  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   18.2764   3.5870    0.0694   0.0033  -0.00222 -0.00005    -0.02 cor   -0.21
  f    0.3957   0.0645   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  21.3660   5.0126    0.0722   0.0031  -0.00223 -0.00005     0.25 v+c    0.04
 E_band         2.82657858 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.14 s     -3.33
  p    2.4313   0.7971    0.0018   0.0004  -0.00004 -0.00000    -0.01 ns     0.01
  d   20.7918   4.6056   -0.0132   0.0323   0.01209 -0.00036    -0.27 cor   -3.32
  f    0.3801   0.0616   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  23.8415   6.0932   -0.0112   0.0330   0.01210 -0.00036     1.87 v+c   -1.45
 E_band         3.47443807 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5479   9.0000            -0.0000            0.00000
 E_band         4.89132640 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985241229313125     
 <SCF>:   QEL    21.908024225416270     
 <SCF>:   QEL    23.001413764662711     
 <SCF>:   QEL    24.081822112815388     
 <SCF>:   QEL    12.997761351327227     
 <SCF>:   QEL    21.920063642621141     
 <SCF>:   QEL    23.012572938237948     
 <SCF>:   QEL    24.093220699772850     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98524  -0.01476  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08182   0.08182   0.00000    1  -0.00209   0.00146
       5   721  13  12.99776  -0.00224   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09322   0.09322   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843301

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750648
 *******************************************************************************

     rms-error for type  1:  V =  1.7319D-04     B =  3.2571D-05
     rms-error for type  2:  V =  5.9010D-05     B =  3.0062D-05
     rms-error for type  3:  V =  5.3774D-05     B =  2.1482D-04
     rms-error for type  4:  V =  1.0094D-04     B =  1.5899D-04
     rms-error for type  5:  V =  2.1622D-04     B =  2.5988D-05
     rms-error for type  6:  V =  3.4859D-05     B =  7.9626D-05
     rms-error for type  7:  V =  4.1727D-05     B =  2.3078D-04
     rms-error for type  8:  V =  1.6549D-04     B =  1.8106D-04
     iter.  49     average:  V =  2.1622D-04     B =  2.3078D-04

     execution time for last iteration        11.203 sec


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


 *******************************************************************************
  49 ERR 0.216E-03 0.231E-03 EF  0.69790  0.00000 D  33.548 M  -0.0000   0.0000
     ETOT      -3090.29843301    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394430     2     2    core     -
          Al     1  13   2  s  1/2      -6.755842     2     4    core     -
          Al     1  13   2  p  1/2      -3.998994
          Al     1  13   2  p  3/2      -3.966660     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633102     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144398     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700172
          Ti     2  22   2  p  3/2     -31.277175     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379649     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695166
          Ti     2  22   3  p  3/2      -1.647007     6    18    core     -

          V      3  23   1  s  1/2    -392.040614     2     2    core     -
          V      3  23   2  s  1/2     -42.996153     2     4    core     -
          V      3  23   2  p  1/2     -36.120485
          V      3  23   2  p  3/2     -35.600193     6    10    core     -
          V      3  23   3  s  1/2      -3.941635     2    12    core     -
          V      3  23   3  p  1/2      -2.085075
          V      3  23   3  p  3/2      -2.023598     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209911     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054889     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743140
          Cr     4  24   2  p  3/2     -40.109545     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493942     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386705     6    18    core     -

          Al     5  13   1  s  1/2    -109.400938     2     2    core     -
          Al     5  13   2  s  1/2      -6.760668     2     4    core     -
          Al     5  13   2  p  1/2      -4.003876
          Al     5  13   2  p  3/2      -3.971534     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639651     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151536     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707245
          Ti     6  22   2  p  3/2     -31.284251     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385027     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700088
          Ti     6  22   3  p  3/2      -1.651885     6    18    core     -

          V      7  23   1  s  1/2    -392.046980     2     2    core     -
          V      7  23   2  s  1/2     -43.002699     2     4    core     -
          V      7  23   2  p  1/2     -36.127007
          V      7  23   2  p  3/2     -35.606717     6    10    core     -
          V      7  23   3  s  1/2      -3.947006     2    12    core     -
          V      7  23   3  p  1/2      -2.090131
          V      7  23   3  p  3/2      -2.028618     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214131     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747145
          Cr     8  24   2  p  3/2     -40.113548     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466764
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443129      -345272.793    -0.997
   1   1s1/2  1/2  -1   2    -109.39442957       345272.792     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75584291       -23341.917    -1.000
   1   2s1/2  1/2  -1   2      -6.75584120        23341.915     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96666120        -3545.029    -1.000
   1   2p3/2 -1/2  -2   4      -3.96666058        -1181.733    -0.333
   1   2p1/2 -1/2   1   5      -3.99899356        -6007.062     0.333
   1   2p3/2  1/2  -2   2      -3.96665996         1181.619     0.333
   1   2p1/2  1/2   1   2      -3.99899419         6007.177    -0.333
   1   2p3/2  3/2  -2   2      -3.96665933         3545.029     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    -355.63310151     -1761354.895    -0.992
   2   1s1/2  1/2  -1   1    -355.63310166      1761354.894     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14440300      -154129.422    -0.999
   2   2s1/2  1/2  -1   2     -38.14439381       154129.473     0.999
                                                      0.050    -0.000

   2   2p3/2 -3/2  -2  10     -31.27717880       -25846.256    -0.998
   2   2p3/2 -1/2  -2   3     -31.27717641        -8615.542    -0.333
   2   2p1/2 -1/2   1   5     -31.70017073       -45067.615     0.332
   2   2p3/2  1/2  -2   7     -31.27717403         8615.298     0.333
   2   2p1/2  1/2   1   2     -31.70017307        45067.851    -0.332
   2   2p3/2  3/2  -2   2     -31.27717164        25846.265     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966125       -21234.236    -1.000
   2   3s1/2  1/2  -1   3      -3.37963676        21234.213     1.000
                                                     -0.023     0.000

   2   3p3/2 -3/2  -2  14      -1.64701854        -2969.386    -1.000
   2   3p3/2 -1/2  -2   3      -1.64701081         -990.196    -0.333
   2   3p1/2 -1/2   1   5      -1.69516169        -5191.852     0.333
   2   3p3/2  1/2  -2   3      -1.64700308          989.393     0.334
   2   3p1/2  1/2   1   3      -1.69516946         5192.661    -0.334
   2   3p3/2  3/2  -2   3      -1.64699536         2969.379     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          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    -392.04061439     -2023733.410    -0.991
   3   1s1/2  1/2  -1   1    -392.04061421      2023733.438     0.991
                                                      0.028    -0.000

   3   2s1/2 -1/2  -1   7     -42.99626568      -180157.341    -0.998
   3   2s1/2  1/2  -1   3     -42.99604079       180158.585     0.998
                                                      1.244    -0.000

   3   2p3/2 -3/2  -2   9     -35.60028149       -30275.953    -0.998
   3   2p3/2 -1/2  -2   3     -35.60022259       -10094.892    -0.332
   3   2p1/2 -1/2   1   5     -36.12045570       -53010.639     0.331
   3   2p3/2  1/2  -2   3     -35.60016370        10089.150     0.333
   3   2p1/2  1/2   1   3     -36.12051335        53016.168    -0.332
   3   2p3/2  3/2  -2   3     -35.60010483        30276.164     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94192689       -25397.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94134398        25397.017     1.000
                                                     -0.404     0.000

   3   3p3/2 -3/2  -2  14      -2.02388314        -3601.523    -1.000
   3   3p3/2 -1/2  -2   4      -2.02369211        -1209.996    -0.325
   3   3p1/2 -1/2   1   5      -2.08498053        -6316.387     0.325
   3   3p3/2  1/2  -2   3      -2.02350226         1191.241     0.341
   3   3p1/2  1/2   1   3      -2.08517098         6335.236    -0.341
   3   3p3/2  3/2  -2   3      -2.02331358         3601.428     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.863
                                      (S)             0.868
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000155

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20991308     -2312160.453    -0.990
   4   1s1/2  1/2  -1   2    -430.20990812      2312160.593     0.990
                                                      0.140    -0.000

   4   2s1/2 -1/2  -1   7     -48.05531070      -209107.216    -0.998
   4   2s1/2  1/2  -1   3     -48.05446673       209111.916     0.998
                                                      4.700    -0.000

   4   2p3/2 -3/2  -2   9     -40.10987534       -35186.250    -0.998
   4   2p3/2 -1/2  -2   3     -40.10965473       -11739.162    -0.332
   4   2p1/2 -1/2   1   5     -40.74303214       -61873.421     0.331
   4   2p3/2  1/2  -2   3     -40.10943428        11718.634     0.334
   4   2p1/2  1/2   1   3     -40.74324772        61893.144    -0.333
   4   2p3/2  3/2  -2   3     -40.10921397        35187.043     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49493161       -29945.362    -1.000
   4   3s1/2  1/2  -1   3      -4.49295260        29943.294     1.000
                                                     -2.068     0.000

   4   3p3/2 -3/2  -2  14      -2.38766599        -4285.840    -1.000
   4   3p3/2 -1/2  -2   4      -2.38701432        -1459.862    -0.311
   4   3p1/2 -1/2   1   5      -2.46312840        -7532.784     0.310
   4   3p3/2  1/2  -2   4      -2.38637367         1399.424     0.355
   4   3p1/2  1/2   1   4      -2.46377203         7593.689    -0.355
   4   3p3/2  3/2  -2   3      -2.38574349         4285.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.759
                                      (S)             2.771
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000211

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40093575      -345273.782    -0.997
   5   1s1/2  1/2  -1   2    -109.40093936       345273.781     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76066655       -23345.466    -1.000
   5   2s1/2  1/2  -1   2      -6.76067022        23345.468     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97153216        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97153359        -1181.829    -0.333
   5   2p1/2 -1/2   1   5      -4.00387696        -6008.676     0.333
   5   2p3/2  1/2  -2   2      -3.97153501         1182.090     0.333
   5   2p1/2  1/2   1   2      -4.00387553         6008.414    -0.333
   5   2p3/2  3/2  -2   2      -3.97153644         3545.879     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    -355.63965189     -1761354.413    -0.992
   6   1s1/2  1/2  -1   2    -355.63965011      1761354.420     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152656      -154129.208    -0.999
   6   2s1/2  1/2  -1   2     -38.15154575       154129.093     0.999
                                                     -0.115     0.000

   6   2p3/2 -3/2  -2  10     -31.28424428       -25846.116    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424906        -8615.124    -0.333
   6   2p1/2 -1/2   1   5     -31.70724739       -45067.691     0.332
   6   2p3/2  1/2  -2   2     -31.28425385         8615.613     0.333
   6   2p1/2  1/2   1   2     -31.70724271        45067.222    -0.332
   6   2p3/2  3/2  -2   2     -31.28425864        25846.096     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38499970       -21243.896    -1.000
   6   3s1/2  1/2  -1   3      -3.38505411        21243.930     1.000
                                                      0.034    -0.000

   6   3p3/2 -3/2  -2  15      -1.65185839        -2971.602    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187581         -989.632    -0.334
   6   3p1/2 -1/2   1   5      -1.70009726        -5196.960     0.334
   6   3p3/2  1/2  -2   3      -1.65189325          991.443     0.332
   6   3p1/2  1/2   1   3      -1.70007976         5195.138    -0.332
   6   3p3/2  3/2  -2   3      -1.65191069         2971.613     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.073
                                      (S)            -0.073
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000011

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697968     -2023733.486    -0.991
   7   1s1/2  1/2  -1   1    -392.04697951      2023733.483     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00266941      -180158.158    -0.998
   7   2s1/2  1/2  -1   2     -43.00272926       180157.829     0.998
                                                     -0.329     0.000

   7   2p3/2 -3/2  -2   9     -35.60669345       -30276.047    -0.998
   7   2p3/2 -1/2  -2   4     -35.60670908       -10091.245    -0.333
   7   2p1/2 -1/2   1   5     -36.12701501       -53014.066     0.332
   7   2p3/2  1/2  -2   3     -35.60672470        10092.768     0.333
   7   2p1/2  1/2   1   3     -36.12699971        53012.599    -0.332
   7   2p3/2  3/2  -2   2     -35.60674033        30275.991     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94692939       -25404.569    -1.000
   7   3s1/2  1/2  -1   3      -3.94708312        25404.674     1.000
                                                      0.106    -0.000

   7   3p3/2 -3/2  -2  14      -2.02854320        -3603.258    -1.000
   7   3p3/2 -1/2  -2   3      -2.02859303        -1198.634    -0.335
   7   3p1/2 -1/2   1   5      -2.09015620        -6331.463     0.335
   7   3p3/2  1/2  -2   3      -2.02864294         1203.564     0.331
   7   3p1/2  1/2   1   3      -2.09010612         6326.507    -0.331
   7   3p3/2  3/2  -2   3      -2.02869293         3603.285     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.225
                                      (S)            -0.227
  *********************************************************


          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    -430.21412864     -2312161.334    -0.990
   8   1s1/2  1/2  -1   2    -430.21413388      2312161.173     0.990
                                                     -0.161     0.000

   8   2s1/2 -1/2  -1   7     -48.05837776      -209112.677    -0.998
   8   2s1/2  1/2  -1   3     -48.05937445       209107.131     0.998
                                                     -5.547     0.000

   8   2p3/2 -3/2  -2   9     -40.11315754       -35187.197    -0.998
   8   2p3/2 -1/2  -2   3     -40.11341760       -11716.813    -0.334
   8   2p1/2 -1/2   1   5     -40.74727225       -61895.063     0.333
   8   2p3/2  1/2  -2   3     -40.11367787        11741.049     0.332
   8   2p1/2  1/2   1   3     -40.74701773        61871.778    -0.331
   8   2p3/2  3/2  -2   3     -40.11393835        35186.260     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49627309       -29947.120    -1.000
   8   3s1/2  1/2  -1   3      -4.49861412        29949.506     1.000
                                                      2.386    -0.000

   8   3p3/2 -3/2  -2  14      -2.38886891        -4286.391    -1.000
   8   3p3/2 -1/2  -2   4      -2.38961264        -1394.663    -0.359
   8   3p1/2 -1/2   1   5      -2.46716043        -7600.619     0.359
   8   3p3/2  1/2  -2   4      -2.39037098         1466.213     0.306
   8   3p1/2  1/2   1   4      -2.46639865         7528.531    -0.306
   8   3p3/2  3/2  -2   3      -2.39114482         4286.931     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.307
                                      (S)            -3.322
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000239


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874543
                  INT       -0.0317874543     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000075507
                  INT       -0.0000075507     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001524
                  INT        0.0000001524     RAT   1.0000000003
 IT   2  charge   DNS       -0.0377016620
                  INT       -0.0377016620     RAT   1.0000000000
 IT   2  spin     DNS        0.0000260458
                  INT        0.0000260458     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000095169
                  INT       -0.0000095169     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169420326
                  INT       -0.0169420326     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003893792
                  INT       -0.0003893792     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000140897
                  INT        0.0000140897     RAT   1.0000000000
 IT   4  charge   DNS        0.0039456308
                  INT        0.0039456308     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008127999
                  INT       -0.0008127999     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000079640
                  INT        0.0000079640     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089841
                  INT       -0.0321089841     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000040121
                  INT       -0.0000040121     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001774
                  INT       -0.0000001774     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432218610
                  INT       -0.0432218610     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000606051
                  INT       -0.0000606051     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000071178
                  INT        0.0000071178     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277929747
                  INT       -0.0277929747     RAT   1.0000000000
 IT   7  spin     DNS        0.0001830403
                  INT        0.0001830403     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000077880
                  INT       -0.0000077880     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068594164
                  INT       -0.0068594164     RAT   1.0000000000
 IT   8  spin     DNS        0.0009793105
                  INT        0.0009793105     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000209011
                  INT       -0.0000209011     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999908774
 <SCF>:     TOTDOSEF    33.5475995661  TOTDOSEFX   33.5475995661

 <CHRDNS>:  TOTNOS       8.9999908774  DQ          -0.0000091226
 <CHRDNS>:  TOTDOS      33.5475995661  TOTDOSX     33.5475995661


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000912 els.
 E_F CORRECTION      0.00000027
 NEW FERMI ENERGY    0.69790349


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.26 s     -0.00
  p    1.7453   1.5386    0.0007  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0022   0.0002  -0.00024 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0006   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0035   0.0001  -0.00023 -0.00000    -0.26 v+c   -0.27
 E_band         1.28329656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.13 s      0.03
  p    2.7676   0.6822   -0.0019   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5630   2.5979   -0.0658  -0.0004   0.00310 -0.00005    -0.01 cor    0.03
  f    0.4107   0.0670    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  18.9631   3.9080   -0.0674  -0.0003   0.00310 -0.00005    -0.15 v+c   -0.12
 E_band         2.19480893 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.73 s      0.87
  p    2.6212   0.7461   -0.0011  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6841   3.5886   -0.0604  -0.0079   0.00135  0.00014     0.06 cor    0.86
  f    0.3945   0.0638    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  21.9176   5.0014   -0.0611  -0.0081   0.00135  0.00013    -0.67 v+c    0.20
 E_band         2.84360245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.83 s      2.77
  p    2.5799   0.7836   -0.0004  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6004   4.6030    0.0496  -0.0264  -0.00938  0.00027     0.21 cor    2.76
  f    0.3793   0.0609    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  22.7786   6.0818    0.0496  -0.0271  -0.00939  0.00027    -1.62 v+c    1.14
 E_band         3.48724528 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.32 s      0.00
  p    1.7201   1.5402    0.0012   0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0015  -0.0002   0.00027  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum   4.2316   2.9978   -0.0002  -0.0002   0.00026  0.00000     0.33 v+c    0.33
 E_band         1.27711632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.12 s     -0.07
  p    2.5837   0.7005    0.0027  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1378   2.5945    0.0541   0.0005  -0.00221  0.00004     0.01 cor   -0.07
  f    0.4123   0.0676   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  17.3704   3.9201    0.0569   0.0002  -0.00221  0.00004     0.14 v+c    0.07
 E_band         2.18007498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0006   0.0000  -0.00000 -0.00000     0.27 s     -0.23
  p    2.4589   0.7622    0.0025  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   18.2762   3.5870    0.0691   0.0034  -0.00219 -0.00005    -0.03 cor   -0.23
  f    0.3957   0.0645   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  21.3658   5.0126    0.0718   0.0032  -0.00220 -0.00005     0.25 v+c    0.03
 E_band         2.82657858 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0005   0.0004  -0.00000 -0.00000     2.13 s     -3.32
  p    2.4313   0.7971    0.0017   0.0004  -0.00004 -0.00000    -0.01 ns     0.01
  d   20.7916   4.6056   -0.0132   0.0323   0.01206 -0.00036    -0.27 cor   -3.31
  f    0.3800   0.0616   -0.0003  -0.0001   0.00005 -0.00000    0.00
 sum  23.8413   6.0932   -0.0113   0.0329   0.01207 -0.00036     1.86 v+c   -1.45
 E_band         3.47443959 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000            0.00000
 E_band         4.89132851 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985240237590519     
 <SCF>:   QEL    21.908024556603486     
 <SCF>:   QEL    23.001414235311319     
 <SCF>:   QEL    24.081823429216662     
 <SCF>:   QEL    12.997760118881821     
 <SCF>:   QEL    21.920064644207237     
 <SCF>:   QEL    23.012571114600682     
 <SCF>:   QEL    24.093221547290160     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98524  -0.01476   0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08182   0.08182   0.00000    1  -0.00209   0.00146
       5   721  13  12.99776  -0.00224  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09322   0.09322  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843301

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750648
 *******************************************************************************

     rms-error for type  1:  V =  1.4783D-04     B =  3.0385D-05
     rms-error for type  2:  V =  5.6189D-05     B =  2.9429D-05
     rms-error for type  3:  V =  4.6185D-05     B =  2.0665D-04
     rms-error for type  4:  V =  8.0409D-05     B =  1.6073D-04
     rms-error for type  5:  V =  1.9024D-04     B =  2.4210D-05
     rms-error for type  6:  V =  3.2304D-05     B =  7.5783D-05
     rms-error for type  7:  V =  2.8316D-05     B =  2.1993D-04
     rms-error for type  8:  V =  1.4635D-04     B =  1.7586D-04
     iter.  50     average:  V =  1.9024D-04     B =  2.1993D-04

     execution time for last iteration        11.205 sec


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


 *******************************************************************************
  50 ERR 0.190E-03 0.220E-03 EF  0.69790  0.00000 D  33.548 M   0.0000   0.0000
     ETOT      -3090.29843301    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394452     2     2    core     -
          Al     1  13   2  s  1/2      -6.755838     2     4    core     -
          Al     1  13   2  p  1/2      -3.998991
          Al     1  13   2  p  3/2      -3.966657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633176     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144431     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700210
          Ti     2  22   2  p  3/2     -31.277213     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379649     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695165
          Ti     2  22   3  p  3/2      -1.647006     6    18    core     -

          V      3  23   1  s  1/2    -392.040681     2     2    core     -
          V      3  23   2  s  1/2     -42.996183     2     4    core     -
          V      3  23   2  p  1/2     -36.120519
          V      3  23   2  p  3/2     -35.600228     6    10    core     -
          V      3  23   3  s  1/2      -3.941634     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210041     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054949     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743209
          Cr     4  24   2  p  3/2     -40.109614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493940     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386703     6    18    core     -

          Al     5  13   1  s  1/2    -109.400957     2     2    core     -
          Al     5  13   2  s  1/2      -6.760665     2     4    core     -
          Al     5  13   2  p  1/2      -4.003873
          Al     5  13   2  p  3/2      -3.971531     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639720     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151564     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707278
          Ti     6  22   2  p  3/2     -31.284284     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385026     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700087
          Ti     6  22   3  p  3/2      -1.651883     6    18    core     -

          V      7  23   1  s  1/2    -392.047045     2     2    core     -
          V      7  23   2  s  1/2     -43.002728     2     4    core     -
          V      7  23   2  p  1/2     -36.127040
          V      7  23   2  p  3/2     -35.606749     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214265     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058937     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747216
          Cr     8  24   2  p  3/2     -40.113618     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497442     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466763
          Cr     8  24   3  p  3/2      -2.390005     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39445317      -345272.835    -0.997
   1   1s1/2  1/2  -1   2    -109.39445077       345272.835     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583964       -23341.917    -1.000
   1   2s1/2  1/2  -1   2      -6.75583716        23341.915     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96665829        -3545.030    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665734        -1181.764    -0.333
   1   2p1/2 -1/2   1   5      -3.99899003        -6007.036     0.333
   1   2p3/2  1/2  -2   2      -3.96665640         1181.590     0.333
   1   2p1/2  1/2   1   2      -3.99899097         6007.210    -0.333
   1   2p3/2  3/2  -2   2      -3.96665545         3545.030     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    -355.63317549     -1761354.952    -0.992
   2   1s1/2  1/2  -1   1    -355.63317581      1761354.950     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14443724      -154129.503    -0.999
   2   2s1/2  1/2  -1   2     -38.14442550       154129.569     0.999
                                                      0.065    -0.000

   2   2p3/2 -3/2  -2  10     -31.27721737       -25846.274    -0.998
   2   2p3/2 -1/2  -2   3     -31.27721433        -8615.582    -0.333
   2   2p1/2 -1/2   1   5     -31.70020836       -45067.616     0.332
   2   2p3/2  1/2  -2   7     -31.27721130         8615.271     0.333
   2   2p1/2  1/2   1   2     -31.70021133        45067.916    -0.332
   2   2p3/2  3/2  -2   2     -31.27720827        25846.285     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966470       -21234.264    -1.000
   2   3s1/2  1/2  -1   3      -3.37963263        21234.239     1.000
                                                     -0.025     0.000

   2   3p3/2 -3/2  -2  14      -1.64702149        -2969.392    -1.000
   2   3p3/2 -1/2  -2   3      -1.64701129         -990.327    -0.333
   2   3p1/2 -1/2   1   5      -1.69515978        -5191.732     0.333
   2   3p3/2  1/2  -2   3      -1.64700108          989.266     0.334
   2   3p1/2  1/2   1   3      -1.69517003         5192.799    -0.334
   2   3p3/2  3/2  -2   3      -1.64699088         2969.384     1.000
                                                     -0.000     0.000

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


          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    -392.04068113     -2023733.464    -0.991
   3   1s1/2  1/2  -1   1    -392.04068091      2023733.489     0.991
                                                      0.025    -0.000

   3   2s1/2 -1/2  -1   7     -42.99628541      -180157.485    -0.998
   3   2s1/2  1/2  -1   3     -42.99608150       180158.613     0.998
                                                      1.127    -0.000

   3   2p3/2 -3/2  -2   9     -35.60030774       -30275.981    -0.998
   3   2p3/2 -1/2  -2   3     -35.60025433       -10094.630    -0.332
   3   2p1/2 -1/2   1   5     -36.12049322       -53010.929     0.331
   3   2p3/2  1/2  -2   3     -35.60020094        10089.423     0.333
   3   2p1/2  1/2   1   3     -36.12054549        53015.943    -0.332
   3   2p3/2  3/2  -2   2     -35.60014755        30276.172     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94189790       -25397.423    -1.000
   3   3s1/2  1/2  -1   3      -3.94136938        25397.058     1.000
                                                     -0.365     0.000

   3   3p3/2 -3/2  -2  14      -2.02385470        -3601.523    -1.000
   3   3p3/2 -1/2  -2   4      -2.02368159        -1209.100    -0.326
   3   3p1/2 -1/2   1   5      -2.08498741        -6317.296     0.326
   3   3p3/2  1/2  -2   3      -2.02350945         1192.095     0.341
   3   3p1/2  1/2   1   3      -2.08516009         6334.387    -0.340
   3   3p3/2  3/2  -2   3      -2.02333827         3601.436     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.783
                                      (S)             0.787
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21004319     -2312160.546    -0.990
   4   1s1/2  1/2  -1   2    -430.21003840      2312160.679     0.990
                                                      0.133    -0.000

   4   2s1/2 -1/2  -1   7     -48.05535262      -209107.496    -0.998
   4   2s1/2  1/2  -1   3     -48.05454488       209111.992     0.998
                                                      4.495    -0.000

   4   2p3/2 -3/2  -2   9     -40.10993011       -35186.304    -0.998
   4   2p3/2 -1/2  -2   3     -40.10971898       -11738.733    -0.332
   4   2p1/2 -1/2   1   5     -40.74310646       -61873.910     0.331
   4   2p3/2  1/2  -2   3     -40.10950798        11719.085     0.334
   4   2p1/2  1/2   1   3     -40.74331280        61892.788    -0.332
   4   2p3/2  3/2  -2   3     -40.10929712        35187.064     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49488828       -29945.344    -1.000
   4   3s1/2  1/2  -1   3      -4.49299217        29943.389     1.000
                                                     -1.954     0.000

   4   3p3/2 -3/2  -2  14      -2.38762440        -4285.834    -1.000
   4   3p3/2 -1/2  -2   4      -2.38700019        -1458.520    -0.312
   4   3p1/2 -1/2   1   5      -2.46313930        -7534.154     0.311
   4   3p3/2  1/2  -2   3      -2.38638610         1400.590     0.354
   4   3p1/2  1/2   1   3      -2.46375621         7592.524    -0.354
   4   3p3/2  3/2  -2   3      -2.38578164         4285.393     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.662
                                      (S)             2.674
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000204

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40095527      -345273.822    -0.997
   5   1s1/2  1/2  -1   2    -109.40095809       345273.823     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76066374       -23345.463    -1.000
   5   2s1/2  1/2  -1   2      -6.76066654        23345.465     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152950        -3545.880    -1.000
   5   2p3/2 -1/2  -2   4      -3.97153057        -1181.862    -0.333
   5   2p1/2 -1/2   1   5      -4.00387360        -6008.645     0.333
   5   2p3/2  1/2  -2   2      -3.97153164         1182.058     0.333
   5   2p1/2  1/2   1   2      -4.00387253         6008.449    -0.333
   5   2p3/2  3/2  -2   2      -3.97153271         3545.880     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    -355.63972064     -1761354.470    -0.992
   6   1s1/2  1/2  -1   2    -355.63971912      1761354.477     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15155785      -154129.274    -0.999
   6   2s1/2  1/2  -1   2     -38.15157066       154129.196     0.999
                                                     -0.078     0.000

   6   2p3/2 -3/2  -2  10     -31.28427936       -25846.131    -0.998
   6   2p3/2 -1/2  -2   3     -31.28428251        -8615.214    -0.333
   6   2p1/2 -1/2   1   5     -31.70727955       -45067.643     0.332
   6   2p3/2  1/2  -2   7     -31.28428566         8615.536     0.333
   6   2p1/2  1/2   1   2     -31.70727648        45067.335    -0.332
   6   2p3/2  3/2  -2   2     -31.28428880        25846.118     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38500795       -21243.916    -1.000
   6   3s1/2  1/2  -1   3      -3.38504350        21243.943     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  15      -1.65186634        -2971.606    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187758         -989.953    -0.334
   6   3p1/2 -1/2   1   5      -1.70009288        -5196.645     0.334
   6   3p3/2  1/2  -2   3      -1.65188883          991.122     0.333
   6   3p1/2  1/2   1   3      -1.70008157         5195.467    -0.332
   6   3p3/2  3/2  -2   3      -1.65190008         2971.615     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04704558     -2023733.544    -0.991
   7   1s1/2  1/2  -1   1    -392.04704532      2023733.537     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00268662      -180158.306    -0.998
   7   2s1/2  1/2  -1   3     -43.00276856       180157.854     0.998
                                                     -0.452     0.000

   7   2p3/2 -3/2  -2   9     -35.60671739       -30276.076    -0.998
   7   2p3/2 -1/2  -2   3     -35.60673878       -10090.969    -0.333
   7   2p1/2 -1/2   1   5     -36.12705078       -53014.369     0.332
   7   2p3/2  1/2  -2   3     -35.60676018        10093.056     0.333
   7   2p1/2  1/2   1   3     -36.12702983        53012.360    -0.332
   7   2p3/2  3/2  -2   2     -35.60678158        30275.999     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94689891       -25404.562    -1.000
   7   3s1/2  1/2  -1   3      -3.94710988        25404.710     1.000
                                                      0.148    -0.000

   7   3p3/2 -3/2  -2  14      -2.02851346        -3603.256    -1.000
   7   3p3/2 -1/2  -2   3      -2.02858186        -1197.722    -0.336
   7   3p1/2 -1/2   1   5      -2.09016390        -6332.386     0.336
   7   3p3/2  1/2  -2   3      -2.02865041         1204.494     0.330
   7   3p1/2  1/2   1   3      -2.09009511         6325.578    -0.330
   7   3p3/2  3/2  -2   3      -2.02871912         3603.293     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.309
                                      (S)            -0.311
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21426280     -2312161.427    -0.990
   8   1s1/2  1/2  -1   2    -430.21426792      2312161.268     0.990
                                                     -0.159     0.000

   8   2s1/2 -1/2  -1   7     -48.05844688      -209112.819    -0.998
   8   2s1/2  1/2  -1   3     -48.05942774       209107.357     0.998
                                                     -5.461     0.000

   8   2p3/2 -3/2  -2   9     -40.11323419       -35187.228    -0.998
   8   2p3/2 -1/2  -2   3     -40.11349012       -11717.018    -0.334
   8   2p1/2 -1/2   1   5     -40.74734143       -61894.946     0.333
   8   2p3/2  1/2  -2   3     -40.11374625        11740.869     0.332
   8   2p1/2  1/2   1   3     -40.74709097        61872.032    -0.331
   8   2p3/2  3/2  -2   3     -40.11400258        35186.306     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49629098       -29947.163    -1.000
   8   3s1/2  1/2  -1   3      -4.49859290        29949.535     1.000
                                                      2.373    -0.000

   8   3p3/2 -3/2  -2  14      -2.38888690        -4286.399    -1.000
   8   3p3/2 -1/2  -2   4      -2.38961819        -1395.223    -0.359
   8   3p1/2 -1/2   1   5      -2.46715216        -7600.072     0.359
   8   3p3/2  1/2  -2   4      -2.39036361         1465.552     0.307
   8   3p1/2  1/2   1   4      -2.46640333         7529.207    -0.307
   8   3p3/2  3/2  -2   3      -2.39112399         4286.936     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.233
                                      (S)            -3.247
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000234


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317872825
                  INT       -0.0317872825     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000079539
                  INT       -0.0000079539     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001865
                  INT        0.0000001865     RAT   1.0000000003
 IT   2  charge   DNS       -0.0377026927
                  INT       -0.0377026927     RAT   1.0000000000
 IT   2  spin     DNS        0.0000241173
                  INT        0.0000241173     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000096256
                  INT       -0.0000096256     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169428329
                  INT       -0.0169428329     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003734682
                  INT       -0.0003734682     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000128726
                  INT        0.0000128726     RAT   1.0000000000
 IT   4  charge   DNS        0.0039457837
                  INT        0.0039457837     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007933853
                  INT       -0.0007933853     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000074022
                  INT        0.0000074022     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321088665
                  INT       -0.0321088665     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042991
                  INT       -0.0000042991     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001455
                  INT       -0.0000001455     RAT   0.9999999995
 IT   6  charge   DNS       -0.0432223506
                  INT       -0.0432223506     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000630006
                  INT       -0.0000630006     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000067841
                  INT        0.0000067841     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277928529
                  INT       -0.0277928529     RAT   1.0000000000
 IT   7  spin     DNS        0.0001871218
                  INT        0.0001871218     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000086757
                  INT       -0.0000086757     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590691
                  INT       -0.0068590691     RAT   1.0000000000
 IT   8  spin     DNS        0.0009501086
                  INT        0.0009501086     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000208249
                  INT       -0.0000208249     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999350351
 <SCF>:     TOTDOSEF    33.5479328573  TOTDOSEFX   33.5479328573

 <CHRDNS>:  TOTNOS       8.9999350351  DQ          -0.0000649649
 <CHRDNS>:  TOTDOS      33.5479328573  TOTDOSX     33.5479328573


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00006496 els.
 E_F CORRECTION      0.00000194
 NEW FERMI ENERGY    0.69790543


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.27 s     -0.00
  p    1.7454   1.5386    0.0006  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0021   0.0002  -0.00025 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0006   0.0001  -0.00006  0.00000   -0.00
 sum   4.0824   2.9852    0.0032   0.0001  -0.00024 -0.00000    -0.27 v+c   -0.28
 E_band         1.28330122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.15 s      0.04
  p    2.7676   0.6822   -0.0022   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5630   2.5978   -0.0653  -0.0005   0.00301 -0.00005    -0.01 cor    0.04
  f    0.4107   0.0670    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  18.9632   3.9080   -0.0671  -0.0004   0.00301 -0.00005    -0.17 v+c   -0.13
 E_band         2.19481335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.69 s      0.79
  p    2.6212   0.7461   -0.0014  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6844   3.5885   -0.0606  -0.0074   0.00146  0.00012     0.06 cor    0.78
  f    0.3945   0.0638    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  21.9178   5.0014   -0.0616  -0.0075   0.00146  0.00012    -0.63 v+c    0.15
 E_band         2.84360801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0003   0.00000  0.00000    -1.80 s      2.67
  p    2.5799   0.7836   -0.0007  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6007   4.6030    0.0467  -0.0255  -0.00899  0.00026     0.20 cor    2.66
  f    0.3793   0.0609    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  22.7789   6.0818    0.0463  -0.0261  -0.00899  0.00026    -1.59 v+c    1.07
 E_band         3.48725390 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.30 s      0.00
  p    1.7201   1.5402    0.0011   0.0001  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0015  -0.0002   0.00025  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum   4.2317   2.9978   -0.0005  -0.0002   0.00024  0.00000     0.30 v+c    0.30
 E_band         1.27712070 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0006   0.0000  -0.00000 -0.00000     0.09 s     -0.04
  p    2.5837   0.7005    0.0023  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1379   2.5945    0.0514   0.0003  -0.00215  0.00004     0.01 cor   -0.04
  f    0.4123   0.0676   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  17.3706   3.9201    0.0539   0.0000  -0.00215  0.00004     0.10 v+c    0.06
 E_band         2.18007931 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   0.5988    0.0005   0.0000  -0.00000 -0.00000     0.31 s     -0.31
  p    2.4589   0.7622    0.0022  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   18.2764   3.5870    0.0664   0.0038  -0.00200 -0.00006    -0.03 cor   -0.31
  f    0.3957   0.0645   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  21.3659   5.0126    0.0687   0.0037  -0.00200 -0.00006     0.29 v+c   -0.02
 E_band         2.82659060 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6290    0.0005   0.0003  -0.00000 -0.00000     2.06 s     -3.25
  p    2.4313   0.7971    0.0014   0.0004  -0.00004 -0.00000    -0.01 ns     0.01
  d   20.7918   4.6056   -0.0135   0.0316   0.01184 -0.00035    -0.27 cor   -3.23
  f    0.3801   0.0616   -0.0003  -0.0001   0.00004 -0.00000    0.00
 sum  23.8416   6.0932   -0.0120   0.0322   0.01184 -0.00036     1.79 v+c   -1.44
 E_band         3.47445355 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5479   9.0000             0.0003           -0.00001
 E_band         4.89134305 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985235963953143     
 <SCF>:   QEL    21.908020751693030     
 <SCF>:   QEL    23.001411481334575     
 <SCF>:   QEL    24.081824821268984     
 <SCF>:   QEL    12.997754092745728     
 <SCF>:   QEL    21.920060521077012     
 <SCF>:   QEL    23.012579215907277     
 <SCF>:   QEL    24.093232482944554     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98524  -0.01476   0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08182   0.08182   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01258   0.01258  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843291

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  4.8868D-05     B =  1.3402D-05
     rms-error for type  2:  V =  8.0837D-05     B =  2.6687D-05
     rms-error for type  3:  V =  2.7418D-05     B =  1.4067D-04
     rms-error for type  4:  V =  2.9943D-05     B =  1.8026D-04
     rms-error for type  5:  V =  2.4187D-05     B =  1.2158D-05
     rms-error for type  6:  V =  8.2028D-05     B =  4.4917D-05
     rms-error for type  7:  V =  9.2321D-05     B =  1.3217D-04
     rms-error for type  8:  V =  1.8379D-05     B =  1.3630D-04
     iter.  51     average:  V =  9.2321D-05     B =  1.8026D-04

     execution time for last iteration        11.210 sec


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


 *******************************************************************************
  51 ERR 0.923E-04 0.180E-03 EF  0.69791  0.00000 D  33.548 M   0.0003  -0.0000
     ETOT      -3090.29843291    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394453     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633177     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144430     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700209
          Ti     2  22   2  p  3/2     -31.277212     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379647     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695163
          Ti     2  22   3  p  3/2      -1.647004     6    18    core     -

          V      3  23   1  s  1/2    -392.040684     2     2    core     -
          V      3  23   2  s  1/2     -42.996184     2     4    core     -
          V      3  23   2  p  1/2     -36.120521
          V      3  23   2  p  3/2     -35.600229     6    10    core     -
          V      3  23   3  s  1/2      -3.941632     2    12    core     -
          V      3  23   3  p  1/2      -2.085071
          V      3  23   3  p  3/2      -2.023595     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210051     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054953     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743215
          Cr     4  24   2  p  3/2     -40.109619     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493939     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463437
          Cr     4  24   3  p  3/2      -2.386702     6    18    core     -

          Al     5  13   1  s  1/2    -109.400958     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639723     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151564     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707278
          Ti     6  22   2  p  3/2     -31.284284     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385024     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700086
          Ti     6  22   3  p  3/2      -1.651882     6    18    core     -

          V      7  23   1  s  1/2    -392.047050     2     2    core     -
          V      7  23   2  s  1/2     -43.002728     2     4    core     -
          V      7  23   2  p  1/2     -36.127042
          V      7  23   2  p  3/2     -35.606751     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214276     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058942     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747221
          Cr     8  24   2  p  3/2     -40.113624     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497440     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466762
          Cr     8  24   3  p  3/2      -2.390004     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39445387      -345272.842    -0.997
   1   1s1/2  1/2  -1   2    -109.39445131       345272.842     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583705       -23341.915    -1.000
   1   2s1/2  1/2  -1   2      -6.75583437        23341.914     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96665570        -3545.030    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665467        -1181.771    -0.333
   1   2p1/2 -1/2   1   5      -3.99898727        -6007.029     0.333
   1   2p3/2  1/2  -2   2      -3.96665364         1181.583     0.333
   1   2p1/2  1/2   1   2      -3.99898830         6007.217    -0.333
   1   2p3/2  3/2  -2   2      -3.96665262         3545.030     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    -355.63317672     -1761354.956    -0.992
   2   1s1/2  1/2  -1   1    -355.63317708      1761354.954     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14443664      -154129.506    -0.999
   2   2s1/2  1/2  -1   2     -38.14442417       154129.576     0.999
                                                      0.070    -0.000

   2   2p3/2 -3/2  -2  10     -31.27721691       -25846.274    -0.998
   2   2p3/2 -1/2  -2   3     -31.27721370        -8615.591    -0.333
   2   2p1/2 -1/2   1   5     -31.70020756       -45067.609     0.332
   2   2p3/2  1/2  -2   7     -31.27721048         8615.262     0.333
   2   2p1/2  1/2   1   2     -31.70021071        45067.926    -0.332
   2   2p3/2  3/2  -2   2     -31.27720726        25846.286     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966389       -21234.260    -1.000
   2   3s1/2  1/2  -1   3      -3.37962966        21234.234     1.000
                                                     -0.026     0.000

   2   3p3/2 -3/2  -2  14      -1.64702082        -2969.391    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700991         -990.363    -0.333
   2   3p1/2 -1/2   1   5      -1.69515769        -5191.693     0.332
   2   3p3/2  1/2  -2   3      -1.64699900          989.229     0.334
   2   3p1/2  1/2   1   3      -1.69516864         5192.835    -0.334
   2   3p3/2  3/2  -2   3      -1.64698809         2969.383     1.000
                                                     -0.000     0.000

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


          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    -392.04068457     -2023733.469    -0.991
   3   1s1/2  1/2  -1   1    -392.04068433      2023733.493     0.991
                                                      0.024    -0.000

   3   2s1/2 -1/2  -1   7     -42.99628307      -180157.510    -0.998
   3   2s1/2  1/2  -1   3     -42.99608564       180158.601     0.998
                                                      1.091    -0.000

   3   2p3/2 -3/2  -2   9     -35.60030639       -30275.986    -0.998
   3   2p3/2 -1/2  -2   3     -35.60025468       -10094.548    -0.332
   3   2p1/2 -1/2   1   5     -36.12049526       -53011.011     0.331
   3   2p3/2  1/2  -2   3     -35.60020298        10089.506     0.333
   3   2p1/2  1/2   1   3     -36.12054588        53015.865    -0.332
   3   2p3/2  3/2  -2   2     -35.60015129        30276.171     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94188811       -25397.415    -1.000
   3   3s1/2  1/2  -1   3      -3.94137641        25397.063     1.000
                                                     -0.353     0.000

   3   3p3/2 -3/2  -2  14      -2.02384519        -3601.521    -1.000
   3   3p3/2 -1/2  -2   4      -2.02367762        -1208.823    -0.326
   3   3p1/2 -1/2   1   5      -2.08498880        -6317.574     0.326
   3   3p3/2  1/2  -2   3      -2.02351096         1192.359     0.340
   3   3p1/2  1/2   1   3      -2.08515598         6334.120    -0.340
   3   3p3/2  3/2  -2   3      -2.02334520         3601.437     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.758
                                      (S)             0.762
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000135

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21005345     -2312160.554    -0.990
   4   1s1/2  1/2  -1   2    -430.21004872      2312160.684     0.990
                                                      0.131    -0.000

   4   2s1/2 -1/2  -1   7     -48.05535125      -209107.547    -0.998
   4   2s1/2  1/2  -1   3     -48.05455533       209111.976     0.998
                                                      4.429    -0.000

   4   2p3/2 -3/2  -2   9     -40.10993081       -35186.314    -0.998
   4   2p3/2 -1/2  -2   3     -40.10972277       -11738.590    -0.332
   4   2p1/2 -1/2   1   5     -40.74311337       -61874.055     0.331
   4   2p3/2  1/2  -2   3     -40.10951486        11719.230     0.334
   4   2p1/2  1/2   1   3     -40.74331668        61892.656    -0.332
   4   2p3/2  3/2  -2   3     -40.10930708        35187.061     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49487333       -29945.326    -1.000
   4   3s1/2  1/2  -1   3      -4.49300446        29943.406     1.000
                                                     -1.920     0.000

   4   3p3/2 -3/2  -2  14      -2.38761006        -4285.830    -1.000
   4   3p3/2 -1/2  -2   4      -2.38699490        -1458.077    -0.312
   4   3p1/2 -1/2   1   5      -2.46314222        -7534.600     0.312
   4   3p3/2  1/2  -2   3      -2.38638956         1400.975     0.354
   4   3p1/2  1/2   1   3      -2.46375033         7592.135    -0.354
   4   3p3/2  3/2  -2   3      -2.38579358         4285.396     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.628
                                      (S)             2.640
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000201

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40095627      -345273.829    -0.997
   5   1s1/2  1/2  -1   2    -109.40095888       345273.830     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76066141       -23345.461    -1.000
   5   2s1/2  1/2  -1   2      -6.76066399        23345.463     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152718        -3545.879    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152815        -1181.871    -0.333
   5   2p1/2 -1/2   1   5      -4.00387109        -6008.636     0.333
   5   2p3/2  1/2  -2   2      -3.97152913         1182.049     0.333
   5   2p1/2  1/2   1   2      -4.00387011         6008.457    -0.333
   5   2p3/2  3/2  -2   2      -3.97153010         3545.880     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    -355.63972336     -1761354.475    -0.992
   6   1s1/2  1/2  -1   2    -355.63972191      1761354.482     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15155857      -154129.276    -0.999
   6   2s1/2  1/2  -1   2     -38.15156955       154129.208     0.999
                                                     -0.067     0.000

   6   2p3/2 -3/2  -2  10     -31.28428019       -25846.132    -0.998
   6   2p3/2 -1/2  -2   3     -31.28428286        -8615.238    -0.333
   6   2p1/2 -1/2   1   5     -31.70727946       -45067.622     0.332
   6   2p3/2  1/2  -2   7     -31.28428554         8615.512     0.333
   6   2p1/2  1/2   1   2     -31.70727685        45067.360    -0.332
   6   2p3/2  3/2  -2   2     -31.28428821        25846.120     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38500908       -21243.913    -1.000
   6   3s1/2  1/2  -1   3      -3.38503921        21243.939     1.000
                                                      0.026    -0.000

   6   3p3/2 -3/2  -2  15      -1.65186756        -2971.606    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187703         -990.045    -0.334
   6   3p1/2 -1/2   1   5      -1.70009053        -5196.551     0.334
   6   3p3/2  1/2  -2   3      -1.65188650          991.029     0.333
   6   3p1/2  1/2   1   3      -1.70008101         5195.558    -0.333
   6   3p3/2  3/2  -2   3      -1.65189598         2971.614     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.035
                                      (S)            -0.035
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04704968     -2023733.549    -0.991
   7   1s1/2  1/2  -1   1    -392.04704940      2023733.542     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00268425      -180158.332    -0.998
   7   2s1/2  1/2  -1   3     -43.00277271       180157.843     0.998
                                                     -0.489     0.000

   7   2p3/2 -3/2  -2   9     -35.60671609       -30276.081    -0.998
   7   2p3/2 -1/2  -2   3     -35.60673919       -10090.887    -0.333
   7   2p1/2 -1/2   1   5     -36.12705290       -53014.452     0.332
   7   2p3/2  1/2  -2   3     -35.60676229        10093.140     0.333
   7   2p1/2  1/2   1   3     -36.12703029        53012.283    -0.332
   7   2p3/2  3/2  -2   2     -35.60678540        30275.998     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94688868       -25404.554    -1.000
   7   3s1/2  1/2  -1   3      -3.94711656        25404.715     1.000
                                                      0.161    -0.000

   7   3p3/2 -3/2  -2  14      -2.02850352        -3603.254    -1.000
   7   3p3/2 -1/2  -2   3      -2.02857740        -1197.453    -0.336
   7   3p1/2 -1/2   1   5      -2.09016500        -6332.656     0.336
   7   3p3/2  1/2  -2   3      -2.02865146         1204.768     0.330
   7   3p1/2  1/2   1   3      -2.09009069         6325.302    -0.330
   7   3p3/2  3/2  -2   3      -2.02872570         3603.294     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.334
                                      (S)            -0.336
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000051

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21427332     -2312161.433    -0.990
   8   1s1/2  1/2  -1   2    -430.21427840      2312161.275     0.990
                                                     -0.158     0.000

   8   2s1/2 -1/2  -1   7     -48.05845434      -209112.819    -0.998
   8   2s1/2  1/2  -1   3     -48.05942899       209107.392     0.998
                                                     -5.427     0.000

   8   2p3/2 -3/2  -2   9     -40.11324181       -35187.229    -0.998
   8   2p3/2 -1/2  -2   3     -40.11349612       -11717.095    -0.334
   8   2p1/2 -1/2   1   5     -40.74734590       -61894.880     0.333
   8   2p3/2  1/2  -2   3     -40.11375063        11740.794     0.332
   8   2p1/2  1/2   1   3     -40.74709702        61872.111    -0.331
   8   2p3/2  3/2  -2   3     -40.11400534        35186.313     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49629700       -29947.165    -1.000
   8   3s1/2  1/2  -1   3      -4.49858384        29949.529     1.000
                                                      2.364    -0.000

   8   3p3/2 -3/2  -2  14      -2.38889297        -4286.400    -1.000
   8   3p3/2 -1/2  -2   4      -2.38961950        -1395.436    -0.359
   8   3p1/2 -1/2   1   5      -2.46714813        -7599.857     0.358
   8   3p3/2  1/2  -2   4      -2.39035997         1465.299     0.307
   8   3p1/2  1/2   1   4      -2.46640425         7529.460    -0.307
   8   3p3/2  3/2  -2   3      -2.39111522         4286.934     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.208
                                      (S)            -3.222
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000232


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317873808
                  INT       -0.0317873808     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000080679
                  INT       -0.0000080679     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001965
                  INT        0.0000001965     RAT   0.9999999998
 IT   2  charge   DNS       -0.0377019102
                  INT       -0.0377019102     RAT   1.0000000000
 IT   2  spin     DNS        0.0000235240
                  INT        0.0000235240     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000096456
                  INT       -0.0000096456     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169423573
                  INT       -0.0169423573     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003682460
                  INT       -0.0003682460     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000124937
                  INT        0.0000124937     RAT   1.0000000000
 IT   4  charge   DNS        0.0039457805
                  INT        0.0039457805     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007864806
                  INT       -0.0007864806     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000072277
                  INT        0.0000072277     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089357
                  INT       -0.0321089357     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000043817
                  INT       -0.0000043817     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001358
                  INT       -0.0000001358     RAT   0.9999999999
 IT   6  charge   DNS       -0.0432218293
                  INT       -0.0432218293     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000636057
                  INT       -0.0000636057     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000066723
                  INT        0.0000066723     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277928178
                  INT       -0.0277928178     RAT   1.0000000000
 IT   7  spin     DNS        0.0001880855
                  INT        0.0001880855     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000089302
                  INT       -0.0000089302     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068593499
                  INT       -0.0068593499     RAT   1.0000000000
 IT   8  spin     DNS        0.0009400456
                  INT        0.0009400456     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000207690
                  INT       -0.0000207690     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999713447
 <SCF>:     TOTDOSEF    33.5475015285  TOTDOSEFX   33.5475015285

 <CHRDNS>:  TOTNOS       8.9999713447  DQ          -0.0000286553
 <CHRDNS>:  TOTDOS      33.5475015285  TOTDOSX     33.5475015285


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002866 els.
 E_F CORRECTION      0.00000085
 NEW FERMI ENERGY    0.69790628


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.27 s     -0.00
  p    1.7453   1.5386    0.0005  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0021   0.0002  -0.00025 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0006   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0031   0.0001  -0.00024 -0.00000    -0.28 v+c   -0.28
 E_band         1.28330307 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.15 s      0.04
  p    2.7676   0.6822   -0.0022   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5629   2.5978   -0.0650  -0.0005   0.00298 -0.00005    -0.01 cor    0.04
  f    0.4107   0.0670    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  18.9630   3.9080   -0.0669  -0.0004   0.00298 -0.00005    -0.17 v+c   -0.13
 E_band         2.19481608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.67 s      0.76
  p    2.6212   0.7461   -0.0015  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6841   3.5885   -0.0606  -0.0072   0.00149  0.00012     0.06 cor    0.76
  f    0.3945   0.0638    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  21.9175   5.0014   -0.0617  -0.0073   0.00149  0.00012    -0.62 v+c    0.14
 E_band         2.84361289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.78 s      2.64
  p    2.5798   0.7836   -0.0008  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6004   4.6030    0.0457  -0.0252  -0.00885  0.00026     0.20 cor    2.63
  f    0.3793   0.0609    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  22.7785   6.0818    0.0453  -0.0258  -0.00886  0.00026    -1.58 v+c    1.05
 E_band         3.48726098 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.29 s      0.00
  p    1.7201   1.5402    0.0010   0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0015  -0.0002   0.00024  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum   4.2316   2.9978   -0.0005  -0.0002   0.00024  0.00000     0.29 v+c    0.30
 E_band         1.27712255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0005   0.0000  -0.00000 -0.00000     0.08 s     -0.03
  p    2.5837   0.7005    0.0022  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1377   2.5945    0.0505   0.0002  -0.00213  0.00004     0.01 cor   -0.03
  f    0.4123   0.0676   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  17.3704   3.9201    0.0529  -0.0000  -0.00213  0.00004     0.09 v+c    0.06
 E_band         2.18008334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0005   0.0001  -0.00000 -0.00000     0.32 s     -0.34
  p    2.4589   0.7622    0.0020  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   18.2761   3.5870    0.0655   0.0040  -0.00193 -0.00007    -0.03 cor   -0.33
  f    0.3957   0.0645   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  21.3657   5.0126    0.0677   0.0038  -0.00194 -0.00007     0.30 v+c   -0.04
 E_band         2.82658953 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6290    0.0005   0.0003  -0.00000 -0.00000     2.04 s     -3.22
  p    2.4313   0.7971    0.0013   0.0004  -0.00004 -0.00000    -0.01 ns     0.01
  d   20.7916   4.6056   -0.0136   0.0313   0.01175 -0.00035    -0.26 cor   -3.21
  f    0.3800   0.0616   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  23.8413   6.0932   -0.0122   0.0319   0.01176 -0.00035     1.77 v+c   -1.44
 E_band         3.47445807 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5475   9.0000             0.0004           -0.00001
 E_band         4.89134953 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985233277144571     
 <SCF>:   QEL    21.908021025766750     
 <SCF>:   QEL    23.001414309940859     
 <SCF>:   QEL    24.081830595492033     
 <SCF>:   QEL    12.997751232802278     
 <SCF>:   QEL    21.920062988469752     
 <SCF>:   QEL    23.012571510852915     
 <SCF>:   QEL    24.093234327990274     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843291

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  4.2242D-05     B =  9.7678D-06
     rms-error for type  2:  V =  8.8883D-05     B =  2.5325D-05
     rms-error for type  3:  V =  2.2805D-05     B =  1.2171D-04
     rms-error for type  4:  V =  8.7563D-05     B =  1.8363D-04
     rms-error for type  5:  V =  5.9354D-05     B =  1.1150D-05
     rms-error for type  6:  V =  3.8038D-05     B =  3.5402D-05
     rms-error for type  7:  V =  2.4705D-05     B =  1.0630D-04
     rms-error for type  8:  V =  6.1538D-05     B =  1.2913D-04
     iter.  52     average:  V =  8.8883D-05     B =  1.8363D-04

     execution time for last iteration        11.205 sec


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


 *******************************************************************************
  52 ERR 0.889E-04 0.184E-03 EF  0.69791  0.00000 D  33.548 M   0.0004  -0.0000
     ETOT      -3090.29843291    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394451     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966655     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633171     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144428     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700206
          Ti     2  22   2  p  3/2     -31.277209     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379647     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695163
          Ti     2  22   3  p  3/2      -1.647005     6    18    core     -

          V      3  23   1  s  1/2    -392.040679     2     2    core     -
          V      3  23   2  s  1/2     -42.996182     2     4    core     -
          V      3  23   2  p  1/2     -36.120518
          V      3  23   2  p  3/2     -35.600226     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023595     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210041     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054949     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743210
          Cr     4  24   2  p  3/2     -40.109614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493939     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463437
          Cr     4  24   3  p  3/2      -2.386702     6    18    core     -

          Al     5  13   1  s  1/2    -109.400957     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639717     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151562     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707276
          Ti     6  22   2  p  3/2     -31.284282     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385024     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700086
          Ti     6  22   3  p  3/2      -1.651882     6    18    core     -

          V      7  23   1  s  1/2    -392.047045     2     2    core     -
          V      7  23   2  s  1/2     -43.002727     2     4    core     -
          V      7  23   2  p  1/2     -36.127039
          V      7  23   2  p  3/2     -35.606749     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214265     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058937     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747216
          Cr     8  24   2  p  3/2     -40.113618     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497441     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466762
          Cr     8  24   3  p  3/2      -2.390004     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39445266      -345272.839    -0.997
   1   1s1/2  1/2  -1   2    -109.39445013       345272.839     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583767       -23341.916    -1.000
   1   2s1/2  1/2  -1   2      -6.75583504        23341.914     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96665629        -3545.030    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665529        -1181.769    -0.333
   1   2p1/2 -1/2   1   5      -3.99898791        -6007.030     0.333
   1   2p3/2  1/2  -2   2      -3.96665428         1181.584     0.333
   1   2p1/2  1/2   1   2      -3.99898891         6007.215    -0.333
   1   2p3/2  3/2  -2   2      -3.96665327         3545.030     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    -355.63317092     -1761354.951    -0.992
   2   1s1/2  1/2  -1   1    -355.63317127      1761354.949     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14443425      -154129.499    -0.999
   2   2s1/2  1/2  -1   2     -38.14442190       154129.568     0.999
                                                      0.069    -0.000

   2   2p3/2 -3/2  -2  10     -31.27721414       -25846.273    -0.998
   2   2p3/2 -1/2  -2   3     -31.27721096        -8615.589    -0.333
   2   2p1/2 -1/2   1   5     -31.70020482       -45067.608     0.332
   2   2p3/2  1/2  -2   7     -31.27720777         8615.263     0.333
   2   2p1/2  1/2   1   2     -31.70020794        45067.922    -0.332
   2   2p3/2  3/2  -2   2     -31.27720458        25846.285     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966397       -21234.258    -1.000
   2   3s1/2  1/2  -1   3      -3.37963009        21234.233     1.000
                                                     -0.026     0.000

   2   3p3/2 -3/2  -2  14      -1.64702092        -2969.391    -1.000
   2   3p3/2 -1/2  -2   3      -1.64701012         -990.357    -0.333
   2   3p1/2 -1/2   1   5      -1.69515801        -5191.698     0.332
   2   3p3/2  1/2  -2   3      -1.64699932          989.235     0.334
   2   3p1/2  1/2   1   3      -1.69516885         5192.828    -0.334
   2   3p3/2  3/2  -2   3      -1.64698853         2969.383     1.000
                                                     -0.000     0.000

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


          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    -392.04067935     -2023733.465    -0.991
   3   1s1/2  1/2  -1   1    -392.04067911      2023733.488     0.991
                                                      0.024    -0.000

   3   2s1/2 -1/2  -1   7     -42.99628130      -180157.501    -0.998
   3   2s1/2  1/2  -1   3     -42.99608315       180158.596     0.998
                                                      1.095    -0.000

   3   2p3/2 -3/2  -2   9     -35.60030418       -30275.984    -0.998
   3   2p3/2 -1/2  -2   3     -35.60025229       -10094.557    -0.332
   3   2p1/2 -1/2   1   5     -36.12049266       -53010.999     0.331
   3   2p3/2  1/2  -2   3     -35.60020040        10089.497     0.333
   3   2p1/2  1/2   1   3     -36.12054346        53015.872    -0.332
   3   2p3/2  3/2  -2   2     -35.60014852        30276.169     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94188933       -25397.415    -1.000
   3   3s1/2  1/2  -1   3      -3.94137577        25397.061     1.000
                                                     -0.354     0.000

   3   3p3/2 -3/2  -2  14      -2.02384637        -3601.521    -1.000
   3   3p3/2 -1/2  -2   4      -2.02367819        -1208.853    -0.326
   3   3p1/2 -1/2   1   5      -2.08498877        -6317.543     0.326
   3   3p3/2  1/2  -2   3      -2.02351093         1192.329     0.340
   3   3p1/2  1/2   1   3      -2.08515656         6334.149    -0.340
   3   3p3/2  3/2  -2   3      -2.02334457         3601.437     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.761
                                      (S)             0.765
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000135

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21004305     -2312160.546    -0.990
   4   1s1/2  1/2  -1   2    -430.21003832      2312160.677     0.990
                                                      0.131    -0.000

   4   2s1/2 -1/2  -1   7     -48.05534725      -209107.530    -0.998
   4   2s1/2  1/2  -1   3     -48.05455042       209111.964     0.998
                                                      4.434    -0.000

   4   2p3/2 -3/2  -2   9     -40.10992597       -35186.310    -0.998
   4   2p3/2 -1/2  -2   3     -40.10971769       -11738.600    -0.332
   4   2p1/2 -1/2   1   5     -40.74310799       -61874.039     0.331
   4   2p3/2  1/2  -2   3     -40.10950954        11719.218     0.334
   4   2p1/2  1/2   1   3     -40.74331154        61892.661    -0.332
   4   2p3/2  3/2  -2   3     -40.10930152        35187.059     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49487463       -29945.325    -1.000
   4   3s1/2  1/2  -1   3      -4.49300375        29943.402     1.000
                                                     -1.924     0.000

   4   3p3/2 -3/2  -2  14      -2.38761127        -4285.830    -1.000
   4   3p3/2 -1/2  -2   4      -2.38699545        -1458.109    -0.312
   4   3p1/2 -1/2   1   5      -2.46314217        -7534.566     0.312
   4   3p3/2  1/2  -2   3      -2.38638948         1400.947     0.354
   4   3p1/2  1/2   1   3      -2.46375092         7592.163    -0.354
   4   3p3/2  3/2  -2   3      -2.38579289         4285.396     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.630
                                      (S)             2.642
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000201

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40095539      -345273.826    -0.997
   5   1s1/2  1/2  -1   2    -109.40095805       345273.827     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76066211       -23345.461    -1.000
   5   2s1/2  1/2  -1   2      -6.76066473        23345.464     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152787        -3545.879    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152886        -1181.869    -0.333
   5   2p1/2 -1/2   1   5      -4.00387181        -6008.638     0.333
   5   2p3/2  1/2  -2   2      -3.97152985         1182.051     0.333
   5   2p1/2  1/2   1   2      -4.00387082         6008.456    -0.333
   5   2p3/2  3/2  -2   2      -3.97153085         3545.880     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    -355.63971794     -1761354.470    -0.992
   6   1s1/2  1/2  -1   2    -355.63971647      1761354.477     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15155641      -154129.269    -0.999
   6   2s1/2  1/2  -1   2     -38.15156767       154129.200     0.999
                                                     -0.069     0.000

   6   2p3/2 -3/2  -2  10     -31.28427769       -25846.130    -0.998
   6   2p3/2 -1/2  -2   3     -31.28428043        -8615.234    -0.333
   6   2p1/2 -1/2   1   5     -31.70727707       -45067.623     0.332
   6   2p3/2  1/2  -2   7     -31.28428318         8615.515     0.333
   6   2p1/2  1/2   1   2     -31.70727440        45067.354    -0.332
   6   2p3/2  3/2  -2   2     -31.28428593        25846.118     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38500891       -21243.912    -1.000
   6   3s1/2  1/2  -1   3      -3.38503986        21243.938     1.000
                                                      0.026    -0.000

   6   3p3/2 -3/2  -2  15      -1.65186739        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187713         -990.031    -0.334
   6   3p1/2 -1/2   1   5      -1.70009090        -5196.565     0.334
   6   3p3/2  1/2  -2   3      -1.65188687          991.043     0.333
   6   3p1/2  1/2   1   3      -1.70008111         5195.544    -0.333
   6   3p3/2  3/2  -2   3      -1.65189662         2971.614     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:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04704477     -2023733.545    -0.991
   7   1s1/2  1/2  -1   1    -392.04704449      2023733.537     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00268296      -180158.323    -0.998
   7   2s1/2  1/2  -1   3     -43.00277050       180157.839     0.998
                                                     -0.484     0.000

   7   2p3/2 -3/2  -2   9     -35.60671433       -30276.079    -0.998
   7   2p3/2 -1/2  -2   3     -35.60673719       -10090.898    -0.333
   7   2p1/2 -1/2   1   5     -36.12705064       -53014.438     0.332
   7   2p3/2  1/2  -2   3     -35.60676006        10093.128     0.333
   7   2p1/2  1/2   1   3     -36.12702826        53012.291    -0.332
   7   2p3/2  3/2  -2   2     -35.60678292        30275.997     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94689033       -25404.555    -1.000
   7   3s1/2  1/2  -1   3      -3.94711584        25404.713     1.000
                                                      0.159    -0.000

   7   3p3/2 -3/2  -2  14      -2.02850511        -3603.254    -1.000
   7   3p3/2 -1/2  -2   3      -2.02857823        -1197.491    -0.336
   7   3p1/2 -1/2   1   5      -2.09016504        -6332.618     0.336
   7   3p3/2  1/2  -2   3      -2.02865151         1204.730     0.330
   7   3p1/2  1/2   1   3      -2.09009151         6325.340    -0.330
   7   3p3/2  3/2  -2   3      -2.02872498         3603.293     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.330
                                      (S)            -0.332
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000050

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21426276     -2312161.425    -0.990
   8   1s1/2  1/2  -1   2    -430.21426785      2312161.267     0.990
                                                     -0.158     0.000

   8   2s1/2 -1/2  -1   7     -48.05844997      -209112.804    -0.998
   8   2s1/2  1/2  -1   3     -48.05942453       209107.378     0.998
                                                     -5.427     0.000

   8   2p3/2 -3/2  -2   9     -40.11323667       -35187.226    -0.998
   8   2p3/2 -1/2  -2   3     -40.11349095       -11717.095    -0.334
   8   2p1/2 -1/2   1   5     -40.74734065       -61894.873     0.333
   8   2p3/2  1/2  -2   3     -40.11374544        11740.792     0.332
   8   2p1/2  1/2   1   3     -40.74709179        61872.106    -0.331
   8   2p3/2  3/2  -2   3     -40.11400012        35186.310     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49629741       -29947.164    -1.000
   8   3s1/2  1/2  -1   3      -4.49858416        29949.526     1.000
                                                      2.362    -0.000

   8   3p3/2 -3/2  -2  14      -2.38889330        -4286.400    -1.000
   8   3p3/2 -1/2  -2   4      -2.38961982        -1395.437    -0.359
   8   3p1/2 -1/2   1   5      -2.46714842        -7599.855     0.358
   8   3p3/2  1/2  -2   4      -2.39036028         1465.298     0.307
   8   3p1/2  1/2   1   4      -2.46640456         7529.460    -0.307
   8   3p3/2  3/2  -2   3      -2.39111551         4286.934     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.209
                                      (S)            -3.223
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000232


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874895
                  INT       -0.0317874895     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000080480
                  INT       -0.0000080480     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001951
                  INT        0.0000001951     RAT   0.9999999999
 IT   2  charge   DNS       -0.0377011611
                  INT       -0.0377011611     RAT   1.0000000000
 IT   2  spin     DNS        0.0000235862
                  INT        0.0000235862     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000096348
                  INT       -0.0000096348     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419772
                  INT       -0.0169419772     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003686434
                  INT       -0.0003686434     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000125343
                  INT        0.0000125343     RAT   1.0000000000
 IT   4  charge   DNS        0.0039455752
                  INT        0.0039455752     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007866987
                  INT       -0.0007866987     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000072460
                  INT        0.0000072460     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321090102
                  INT       -0.0321090102     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000043687
                  INT       -0.0000043687     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001370
                  INT       -0.0000001370     RAT   0.9999999996
 IT   6  charge   DNS       -0.0432214811
                  INT       -0.0432214811     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000634575
                  INT       -0.0000634575     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000066796
                  INT        0.0000066796     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277926162
                  INT       -0.0277926162     RAT   1.0000000000
 IT   7  spin     DNS        0.0001878011
                  INT        0.0001878011     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000088899
                  INT       -0.0000088899     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068595221
                  INT       -0.0068595221     RAT   1.0000000000
 IT   8  spin     DNS        0.0009405410
                  INT        0.0009405410     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000207561
                  INT       -0.0000207561     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000086494
 <SCF>:     TOTDOSEF    33.5471810775  TOTDOSEFX   33.5471810775

 <CHRDNS>:  TOTNOS       9.0000086494  DQ           0.0000086494
 <CHRDNS>:  TOTDOS      33.5471810775  TOTDOSX     33.5471810775


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000865 els.
 E_F CORRECTION     -0.00000026
 NEW FERMI ENERGY    0.69790603


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.27 s     -0.00
  p    1.7453   1.5386    0.0005  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0021   0.0002  -0.00025 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0006   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0031   0.0001  -0.00024 -0.00000    -0.28 v+c   -0.28
 E_band         1.28330246 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.15 s      0.04
  p    2.7675   0.6822   -0.0022   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5628   2.5978   -0.0650  -0.0005   0.00299 -0.00005    -0.01 cor    0.04
  f    0.4107   0.0670    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  18.9629   3.9080   -0.0669  -0.0004   0.00298 -0.00005    -0.17 v+c   -0.13
 E_band         2.19481589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.67 s      0.77
  p    2.6211   0.7461   -0.0015  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5885   -0.0605  -0.0072   0.00148  0.00012     0.06 cor    0.76
  f    0.3945   0.0638    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0616  -0.0074   0.00148  0.00012    -0.62 v+c    0.14
 E_band         2.84361129 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.78 s      2.64
  p    2.5798   0.7836   -0.0008  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6001   4.6030    0.0458  -0.0252  -0.00886  0.00026     0.20 cor    2.63
  f    0.3793   0.0609    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  22.7783   6.0818    0.0453  -0.0258  -0.00887  0.00026    -1.58 v+c    1.05
 E_band         3.48725865 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.29 s      0.00
  p    1.7201   1.5402    0.0010   0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0015  -0.0002   0.00024  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum   4.2316   2.9978   -0.0005  -0.0002   0.00024  0.00000     0.29 v+c    0.30
 E_band         1.27712203 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0005   0.0000  -0.00000 -0.00000     0.08 s     -0.04
  p    2.5837   0.7005    0.0022  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1376   2.5945    0.0506   0.0003  -0.00213  0.00004     0.01 cor   -0.04
  f    0.4123   0.0676   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum  17.3702   3.9201    0.0530  -0.0000  -0.00213  0.00004     0.09 v+c    0.06
 E_band         2.18008237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0005   0.0001  -0.00000 -0.00000     0.32 s     -0.33
  p    2.4588   0.7622    0.0021  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   18.2760   3.5870    0.0656   0.0039  -0.00194 -0.00007    -0.03 cor   -0.33
  f    0.3957   0.0645   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  21.3655   5.0126    0.0678   0.0038  -0.00195 -0.00007     0.29 v+c   -0.04
 E_band         2.82658970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6290    0.0005   0.0003  -0.00000 -0.00000     2.04 s     -3.22
  p    2.4312   0.7971    0.0013   0.0004  -0.00004 -0.00000    -0.01 ns     0.01
  d   20.7914   4.6056   -0.0136   0.0313   0.01175 -0.00035    -0.26 cor   -3.21
  f    0.3800   0.0616   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  23.8411   6.0932   -0.0121   0.0319   0.01176 -0.00035     1.77 v+c   -1.44
 E_band         3.47445670 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5472   9.0000             0.0004           -0.00001
 E_band         4.89134764 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985233929645213     
 <SCF>:   QEL    21.908022169040056     
 <SCF>:   QEL    23.001413196415278     
 <SCF>:   QEL    24.081828214470956     
 <SCF>:   QEL    12.997752274089175     
 <SCF>:   QEL    21.920062735636506     
 <SCF>:   QEL    23.012573443140013     
 <SCF>:   QEL    24.093233537564878     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843294

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  2.9044D-05     B =  1.0451D-05
     rms-error for type  2:  V =  6.8594D-05     B =  2.4890D-05
     rms-error for type  3:  V =  2.2204D-05     B =  1.2450D-04
     rms-error for type  4:  V =  5.9993D-05     B =  1.8130D-04
     rms-error for type  5:  V =  4.3539D-05     B =  1.1341D-05
     rms-error for type  6:  V =  4.3499D-05     B =  3.6562D-05
     rms-error for type  7:  V =  3.4441D-05     B =  1.0983D-04
     rms-error for type  8:  V =  4.2907D-05     B =  1.3147D-04
     iter.  53     average:  V =  6.8594D-05     B =  1.8130D-04

     execution time for last iteration        11.207 sec


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


 *******************************************************************************
  53 ERR 0.686E-04 0.181E-03 EF  0.69791 -0.00000 D  33.547 M   0.0004  -0.0000
     ETOT      -3090.29843294    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394451     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633165     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144425     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700203
          Ti     2  22   2  p  3/2     -31.277206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379646     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695163
          Ti     2  22   3  p  3/2      -1.647004     6    18    core     -

          V      3  23   1  s  1/2    -392.040675     2     2    core     -
          V      3  23   2  s  1/2     -42.996181     2     4    core     -
          V      3  23   2  p  1/2     -36.120516
          V      3  23   2  p  3/2     -35.600224     6    10    core     -
          V      3  23   3  s  1/2      -3.941632     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023595     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210034     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054946     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743206
          Cr     4  24   2  p  3/2     -40.109611     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493939     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463437
          Cr     4  24   3  p  3/2      -2.386702     6    18    core     -

          Al     5  13   1  s  1/2    -109.400957     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639712     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151560     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707273
          Ti     6  22   2  p  3/2     -31.284279     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385024     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700086
          Ti     6  22   3  p  3/2      -1.651882     6    18    core     -

          V      7  23   1  s  1/2    -392.047041     2     2    core     -
          V      7  23   2  s  1/2     -43.002725     2     4    core     -
          V      7  23   2  p  1/2     -36.127038
          V      7  23   2  p  3/2     -35.606747     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214258     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058935     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747213
          Cr     8  24   2  p  3/2     -40.113615     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497441     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466762
          Cr     8  24   3  p  3/2      -2.390004     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39445196      -345272.838    -0.997
   1   1s1/2  1/2  -1   2    -109.39444939       345272.838     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583742       -23341.915    -1.000
   1   2s1/2  1/2  -1   2      -6.75583474        23341.913     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96665602        -3545.030    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665499        -1181.771    -0.333
   1   2p1/2 -1/2   1   5      -3.99898759        -6007.028     0.333
   1   2p3/2  1/2  -2   2      -3.96665396         1181.582     0.333
   1   2p1/2  1/2   1   2      -3.99898862         6007.217    -0.333
   1   2p3/2  3/2  -2   2      -3.96665293         3545.030     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    -355.63316506     -1761354.947    -0.992
   2   1s1/2  1/2  -1   1    -355.63316542      1761354.945     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14443142      -154129.493    -0.999
   2   2s1/2  1/2  -1   2     -38.14441883       154129.563     0.999
                                                      0.070    -0.000

   2   2p3/2 -3/2  -2  10     -31.27721096       -25846.271    -0.998
   2   2p3/2 -1/2  -2   3     -31.27720771        -8615.592    -0.333
   2   2p1/2 -1/2   1   5     -31.70020149       -45067.603     0.332
   2   2p3/2  1/2  -2   7     -31.27720446         8615.259     0.333
   2   2p1/2  1/2   1   2     -31.70020467        45067.923    -0.332
   2   2p3/2  3/2  -2   2     -31.27720121        25846.284     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966378       -21234.255    -1.000
   2   3s1/2  1/2  -1   3      -3.37962917        21234.229     1.000
                                                     -0.026     0.000

   2   3p3/2 -3/2  -2  14      -1.64702082        -2969.390    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700977         -990.369    -0.333
   2   3p1/2 -1/2   1   5      -1.69515740        -5191.685     0.332
   2   3p3/2  1/2  -2   3      -1.64699874          989.222     0.334
   2   3p1/2  1/2   1   3      -1.69516849         5192.840    -0.334
   2   3p3/2  3/2  -2   3      -1.64698770         2969.382     1.000
                                                     -0.000     0.000

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


          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    -392.04067528     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04067504      2023733.485     0.991
                                                      0.023    -0.000

   3   2s1/2 -1/2  -1   7     -42.99627823      -180157.504    -0.998
   3   2s1/2  1/2  -1   3     -42.99608279       180158.584     0.998
                                                      1.080    -0.000

   3   2p3/2 -3/2  -2   9     -35.60030113       -30275.984    -0.998
   3   2p3/2 -1/2  -2   3     -35.60024994       -10094.522    -0.332
   3   2p1/2 -1/2   1   5     -36.12049099       -53011.031     0.332
   3   2p3/2  1/2  -2   3     -35.60019876        10089.531     0.333
   3   2p1/2  1/2   1   3     -36.12054110        53015.837    -0.332
   3   2p3/2  3/2  -2   2     -35.60014759        30276.167     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94188565       -25397.411    -1.000
   3   3s1/2  1/2  -1   3      -3.94137911        25397.062     1.000
                                                     -0.349     0.000

   3   3p3/2 -3/2  -2  14      -2.02384279        -3601.520    -1.000
   3   3p3/2 -1/2  -2   4      -2.02367692        -1208.738    -0.326
   3   3p1/2 -1/2   1   5      -2.08498974        -6317.659     0.326
   3   3p3/2  1/2  -2   3      -2.02351194         1192.439     0.340
   3   3p1/2  1/2   1   3      -2.08515524         6334.038    -0.340
   3   3p3/2  3/2  -2   3      -2.02334785         3601.437     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.751
                                      (S)             0.755
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000133

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21003623     -2312160.540    -0.990
   4   1s1/2  1/2  -1   2    -430.21003153      2312160.670     0.990
                                                      0.130    -0.000

   4   2s1/2 -1/2  -1   7     -48.05534181      -209107.537    -0.998
   4   2s1/2  1/2  -1   3     -48.05455054       209111.940     0.998
                                                      4.403    -0.000

   4   2p3/2 -3/2  -2   9     -40.10992066       -35186.311    -0.998
   4   2p3/2 -1/2  -2   3     -40.10971383       -11738.532    -0.332
   4   2p1/2 -1/2   1   5     -40.74310552       -61874.101     0.331
   4   2p3/2  1/2  -2   3     -40.10950713        11719.284     0.334
   4   2p1/2  1/2   1   3     -40.74330765        61892.593    -0.332
   4   2p3/2  3/2  -2   3     -40.10930057        35187.054     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49486802       -29945.316    -1.000
   4   3s1/2  1/2  -1   3      -4.49301007        29943.407     1.000
                                                     -1.909     0.000

   4   3p3/2 -3/2  -2  14      -2.38760486        -4285.828    -1.000
   4   3p3/2 -1/2  -2   4      -2.38699335        -1457.899    -0.312
   4   3p1/2 -1/2   1   5      -2.46314398        -7534.778     0.312
   4   3p3/2  1/2  -2   3      -2.38639155         1401.130     0.354
   4   3p1/2  1/2   1   3      -2.46374854         7591.977    -0.354
   4   3p3/2  3/2  -2   3      -2.38579901         4285.397     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.612
                                      (S)             2.624
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000200

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40095525      -345273.826    -0.997
   5   1s1/2  1/2  -1   2    -109.40095784       345273.826     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76066211       -23345.461    -1.000
   5   2s1/2  1/2  -1   2      -6.76066465        23345.464     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152787        -3545.879    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152883        -1181.871    -0.333
   5   2p1/2 -1/2   1   5      -4.00387175        -6008.635     0.333
   5   2p3/2  1/2  -2   2      -3.97152979         1182.048     0.333
   5   2p1/2  1/2   1   2      -4.00387079         6008.458    -0.333
   5   2p3/2  3/2  -2   2      -3.97153076         3545.880     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    -355.63971321     -1761354.467    -0.992
   6   1s1/2  1/2  -1   2    -355.63971177      1761354.474     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15155453      -154129.263    -0.999
   6   2s1/2  1/2  -1   2     -38.15156513       154129.197     0.999
                                                     -0.065     0.000

   6   2p3/2 -3/2  -2  10     -31.28427545       -25846.129    -0.998
   6   2p3/2 -1/2  -2   3     -31.28427803        -8615.243    -0.333
   6   2p1/2 -1/2   1   5     -31.70727448       -45067.613     0.332
   6   2p3/2  1/2  -2   7     -31.28428061         8615.506     0.333
   6   2p1/2  1/2   1   2     -31.70727197        45067.361    -0.332
   6   2p3/2  3/2  -2   2     -31.28428318        25846.117     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38500948       -21243.910    -1.000
   6   3s1/2  1/2  -1   3      -3.38503850        21243.935     1.000
                                                      0.026    -0.000

   6   3p3/2 -3/2  -2  15      -1.65186800        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187710         -990.064    -0.334
   6   3p1/2 -1/2   1   5      -1.70009023        -5196.531     0.334
   6   3p3/2  1/2  -2   3      -1.65188621          991.010     0.333
   6   3p1/2  1/2   1   3      -1.70008107         5195.576    -0.333
   6   3p3/2  3/2  -2   3      -1.65189532         2971.613     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04704135     -2023733.542    -0.991
   7   1s1/2  1/2  -1   1    -392.04704106      2023733.534     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.00268045      -180158.325    -0.998
   7   2s1/2  1/2  -1   3     -43.00277040       180157.828     0.998
                                                     -0.497     0.000

   7   2p3/2 -3/2  -2   9     -35.60671185       -30276.079    -0.998
   7   2p3/2 -1/2  -2   3     -35.60673534       -10090.867    -0.333
   7   2p1/2 -1/2   1   5     -36.12704939       -53014.466     0.332
   7   2p3/2  1/2  -2   3     -35.60675883        10093.158     0.333
   7   2p1/2  1/2   1   3     -36.12702639        53012.260    -0.332
   7   2p3/2  3/2  -2   2     -35.60678233        30275.995     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94688707       -25404.552    -1.000
   7   3s1/2  1/2  -1   3      -3.94711884        25404.715     1.000
                                                      0.163    -0.000

   7   3p3/2 -3/2  -2  14      -2.02850192        -3603.254    -1.000
   7   3p3/2 -1/2  -2   3      -2.02857707        -1197.391    -0.336
   7   3p1/2 -1/2   1   5      -2.09016594        -6332.718     0.336
   7   3p3/2  1/2  -2   3      -2.02865239         1204.832     0.330
   7   3p1/2  1/2   1   3      -2.09009036         6325.238    -0.330
   7   3p3/2  3/2  -2   3      -2.02872791         3603.294     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.340
                                      (S)            -0.341
  *********************************************************


          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    -430.21425590     -2312161.419    -0.990
   8   1s1/2  1/2  -1   2    -430.21426097      2312161.261     0.990
                                                     -0.157     0.000

   8   2s1/2 -1/2  -1   7     -48.05844919      -209112.785    -0.998
   8   2s1/2  1/2  -1   3     -48.05941995       209107.380     0.998
                                                     -5.406     0.000

   8   2p3/2 -3/2  -2   9     -40.11323499       -35187.222    -0.998
   8   2p3/2 -1/2  -2   3     -40.11348829       -11717.140    -0.334
   8   2p1/2 -1/2   1   5     -40.74733696       -61894.826     0.333
   8   2p3/2  1/2  -2   3     -40.11374178        11740.745     0.332
   8   2p1/2  1/2   1   3     -40.74708907        61872.147    -0.331
   8   2p3/2  3/2  -2   3     -40.11399547        35186.309     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.49630175       -29947.166    -1.000
   8   3s1/2  1/2  -1   3      -4.49857949        29949.520     1.000
                                                      2.354    -0.000

   8   3p3/2 -3/2  -2  14      -2.38889754        -4286.400    -1.000
   8   3p3/2 -1/2  -2   4      -2.38962124        -1395.563    -0.359
   8   3p1/2 -1/2   1   5      -2.46714668        -7599.727     0.358
   8   3p3/2  1/2  -2   4      -2.39035877         1465.148     0.307
   8   3p1/2  1/2   1   4      -2.46640575         7529.611    -0.307
   8   3p3/2  3/2  -2   3      -2.39111095         4286.932     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.195
                                      (S)            -3.209
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000231


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874590
                  INT       -0.0317874590     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000080848
                  INT       -0.0000080848     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001988
                  INT        0.0000001988     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377013421
                  INT       -0.0377013421     RAT   1.0000000000
 IT   2  spin     DNS        0.0000233583
                  INT        0.0000233583     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000096315
                  INT       -0.0000096315     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169420958
                  INT       -0.0169420958     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003661666
                  INT       -0.0003661666     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000123732
                  INT        0.0000123732     RAT   1.0000000000
 IT   4  charge   DNS        0.0039456721
                  INT        0.0039456721     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007829938
                  INT       -0.0007829938     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000071732
                  INT        0.0000071732     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089912
                  INT       -0.0321089912     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000043953
                  INT       -0.0000043953     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001332
                  INT       -0.0000001332     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432215591
                  INT       -0.0432215591     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000635977
                  INT       -0.0000635977     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000066266
                  INT        0.0000066266     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277926532
                  INT       -0.0277926532     RAT   1.0000000000
 IT   7  spin     DNS        0.0001879083
                  INT        0.0001879083     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000089755
                  INT       -0.0000089755     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068594583
                  INT       -0.0068594583     RAT   1.0000000000
 IT   8  spin     DNS        0.0009354029
                  INT        0.0009354029     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000207048
                  INT       -0.0000207048     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999982191
 <SCF>:     TOTDOSEF    33.5472750110  TOTDOSEFX   33.5472750110

 <CHRDNS>:  TOTNOS       8.9999982191  DQ          -0.0000017809
 <CHRDNS>:  TOTDOS      33.5472750110  TOTDOSX     33.5472750110


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000178 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69790608


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.27 s     -0.00
  p    1.7453   1.5386    0.0005  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0021   0.0002  -0.00025 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0006   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0031   0.0001  -0.00024 -0.00000    -0.28 v+c   -0.28
 E_band         1.28330260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.16 s      0.04
  p    2.7675   0.6822   -0.0023   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5628   2.5978   -0.0648  -0.0005   0.00297 -0.00005    -0.01 cor    0.04
  f    0.4107   0.0670    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  18.9629   3.9080   -0.0667  -0.0004   0.00296 -0.00005    -0.17 v+c   -0.13
 E_band         2.19481570 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.67 s      0.75
  p    2.6211   0.7461   -0.0015  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6840   3.5885   -0.0604  -0.0072   0.00149  0.00012     0.06 cor    0.75
  f    0.3945   0.0638    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0616  -0.0073   0.00149  0.00012    -0.62 v+c    0.14
 E_band         2.84361166 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.77 s      2.62
  p    2.5798   0.7836   -0.0008  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6002   4.6030    0.0453  -0.0251  -0.00880  0.00025     0.20 cor    2.61
  f    0.3793   0.0609    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  22.7784   6.0818    0.0448  -0.0257  -0.00880  0.00025    -1.57 v+c    1.04
 E_band         3.48725933 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.29 s      0.00
  p    1.7201   1.5402    0.0010   0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0015  -0.0002   0.00024  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00005 -0.00000    0.00
 sum   4.2316   2.9978   -0.0005  -0.0002   0.00023  0.00000     0.29 v+c    0.29
 E_band         1.27712228 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0005   0.0000  -0.00000 -0.00000     0.07 s     -0.03
  p    2.5837   0.7005    0.0022  -0.0002  -0.00005  0.00000     0.01 ns     0.00
  d   14.1377   2.5945    0.0502   0.0002  -0.00212  0.00004     0.01 cor   -0.03
  f    0.4123   0.0676   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  17.3703   3.9201    0.0525  -0.0000  -0.00212  0.00004     0.09 v+c    0.06
 E_band         2.18008234 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0005   0.0001  -0.00000 -0.00000     0.32 s     -0.34
  p    2.4589   0.7622    0.0020  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   18.2760   3.5870    0.0652   0.0040  -0.00191 -0.00007    -0.03 cor   -0.34
  f    0.3957   0.0645   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  21.3655   5.0126    0.0673   0.0039  -0.00192 -0.00007     0.30 v+c   -0.04
 E_band         2.82658978 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6290    0.0004   0.0003  -0.00000 -0.00000     2.03 s     -3.21
  p    2.4312   0.7971    0.0013   0.0004  -0.00004 -0.00000    -0.01 ns     0.01
  d   20.7915   4.6056   -0.0136   0.0312   0.01170 -0.00035    -0.26 cor   -3.20
  f    0.3800   0.0616   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  23.8411   6.0932   -0.0122   0.0318   0.01171 -0.00035     1.76 v+c   -1.43
 E_band         3.47445726 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5473   9.0000             0.0004           -0.00001
 E_band         4.89134810 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985233771571515     
 <SCF>:   QEL    21.908021768112739     
 <SCF>:   QEL    23.001413513668030     
 <SCF>:   QEL    24.081828572605176     
 <SCF>:   QEL    12.997752550474125     
 <SCF>:   QEL    21.920062502795119     
 <SCF>:   QEL    23.012573104822156     
 <SCF>:   QEL    24.093233798582663     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843295

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  3.0932D-05     B =  9.5170D-06
     rms-error for type  2:  V =  6.9913D-05     B =  2.3584D-05
     rms-error for type  3:  V =  2.0946D-05     B =  1.1761D-04
     rms-error for type  4:  V =  6.1503D-05     B =  1.8000D-04
     rms-error for type  5:  V =  4.2346D-05     B =  1.1312D-05
     rms-error for type  6:  V =  4.3785D-05     B =  3.2815D-05
     rms-error for type  7:  V =  3.0466D-05     B =  1.0005D-04
     rms-error for type  8:  V =  4.4434D-05     B =  1.3076D-04
     iter.  54     average:  V =  6.9913D-05     B =  1.8000D-04

     execution time for last iteration        11.206 sec


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


 *******************************************************************************
  54 ERR 0.699E-04 0.180E-03 EF  0.69791  0.00000 D  33.547 M   0.0004  -0.0000
     ETOT      -3090.29843295    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394440     2     2    core     -
          Al     1  13   2  s  1/2      -6.755835     2     4    core     -
          Al     1  13   2  p  1/2      -3.998986
          Al     1  13   2  p  3/2      -3.966653     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633096     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144393     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379643     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695160
          Ti     2  22   3  p  3/2      -1.647001     6    18    core     -

          V      3  23   1  s  1/2    -392.040623     2     2    core     -
          V      3  23   2  s  1/2     -42.996159     2     4    core     -
          V      3  23   2  p  1/2     -36.120491
          V      3  23   2  p  3/2     -35.600199     6    10    core     -
          V      3  23   3  s  1/2      -3.941632     2    12    core     -
          V      3  23   3  p  1/2      -2.085071
          V      3  23   3  p  3/2      -2.023595     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209942     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054909     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743162
          Cr     4  24   2  p  3/2     -40.109567     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493939     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463436
          Cr     4  24   3  p  3/2      -2.386702     6    18    core     -

          Al     5  13   1  s  1/2    -109.400951     2     2    core     -
          Al     5  13   2  s  1/2      -6.760664     2     4    core     -
          Al     5  13   2  p  1/2      -4.003872
          Al     5  13   2  p  3/2      -3.971530     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639655     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151535     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707244
          Ti     6  22   2  p  3/2     -31.284251     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385022     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651880     6    18    core     -

          V      7  23   1  s  1/2    -392.046996     2     2    core     -
          V      7  23   2  s  1/2     -43.002708     2     4    core     -
          V      7  23   2  p  1/2     -36.127017
          V      7  23   2  p  3/2     -35.606727     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214165     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058897     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747168
          Cr     8  24   2  p  3/2     -40.113571     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497440     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466761
          Cr     8  24   3  p  3/2      -2.390004     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39444127      -345272.825    -0.997
   1   1s1/2  1/2  -1   2    -109.39443845       345272.826     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583628       -23341.910    -1.000
   1   2s1/2  1/2  -1   2      -6.75583329        23341.909     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665461        -3545.029    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665345        -1181.783    -0.333
   1   2p1/2 -1/2   1   5      -3.99898591        -6007.014     0.333
   1   2p3/2  1/2  -2   6      -3.96665230         1181.570     0.333
   1   2p1/2  1/2   1   2      -3.99898707         6007.226    -0.333
   1   2p3/2  3/2  -2   2      -3.96665114         3545.029     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    -355.63309620     -1761354.901    -0.992
   2   1s1/2  1/2  -1   1    -355.63309661      1761354.898     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14439975      -154129.414    -0.999
   2   2s1/2  1/2  -1   2     -38.14438527       154129.496     0.999
                                                      0.081    -0.000

   2   2p3/2 -3/2  -2  10     -31.27717497       -25846.254    -0.998
   2   2p3/2 -1/2  -2   3     -31.27717123        -8615.612    -0.333
   2   2p1/2 -1/2   1   5     -31.70016423       -45067.550     0.332
   2   2p3/2  1/2  -2   2     -31.27716749         8615.229     0.333
   2   2p1/2  1/2   1   2     -31.70016789        45067.919    -0.332
   2   2p3/2  3/2  -2   2     -31.27716375        25846.268     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966298       -21234.219    -1.000
   2   3s1/2  1/2  -1   3      -3.37962267        21234.192     1.000
                                                     -0.027     0.000

   2   3p3/2 -3/2  -2  14      -1.64702077        -2969.383    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700784         -990.465    -0.333
   2   3p1/2 -1/2   1   5      -1.69515346        -5191.573     0.332
   2   3p3/2  1/2  -2   3      -1.64699491          989.122     0.334
   2   3p1/2  1/2   1   3      -1.69516643         5192.925    -0.334
   2   3p3/2  3/2  -2   3      -1.64698199         2969.375     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000011

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04062339     -2023733.421    -0.991
   3   1s1/2  1/2  -1   1    -392.04062308      2023733.442     0.991
                                                      0.021    -0.000

   3   2s1/2 -1/2  -1   7     -42.99624506      -180157.505    -0.998
   3   2s1/2  1/2  -1   3     -42.99607258       180158.457     0.998
                                                      0.952    -0.000

   3   2p3/2 -3/2  -2   9     -35.60026696       -30275.981    -0.998
   3   2p3/2 -1/2  -2   3     -35.60022178       -10094.224    -0.332
   3   2p1/2 -1/2   1   5     -36.12046849       -53011.288     0.332
   3   2p3/2  1/2  -2   3     -35.60017660        10089.818     0.333
   3   2p1/2  1/2   1   3     -36.12051272        53015.530    -0.332
   3   2p3/2  3/2  -2   2     -35.60013142        30276.142     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94185531       -25397.371    -1.000
   3   3s1/2  1/2  -1   3      -3.94140836        25397.064     1.000
                                                     -0.306     0.000

   3   3p3/2 -3/2  -2  14      -2.02381327        -3601.512    -1.000
   3   3p3/2 -1/2  -2   4      -2.02366700        -1207.757    -0.327
   3   3p1/2 -1/2   1   5      -2.08499879        -6318.637     0.327
   3   3p3/2  1/2  -2   3      -2.02352142         1193.376     0.340
   3   3p1/2  1/2   1   3      -2.08514482         6333.089    -0.339
   3   3p3/2  3/2  -2   3      -2.02337654         3601.439     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.663
                                      (S)             0.666
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000117

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20994425     -2312160.467    -0.990
   4   1s1/2  1/2  -1   2    -430.20993985      2312160.588     0.990
                                                      0.121    -0.000

   4   2s1/2 -1/2  -1   7     -48.05528013      -209107.554    -0.998
   4   2s1/2  1/2  -1   3     -48.05453813       209111.683     0.998
                                                      4.129    -0.000

   4   2p3/2 -3/2  -2   9     -40.10985779       -35186.307    -0.998
   4   2p3/2 -1/2  -2   3     -40.10966385       -11737.922    -0.332
   4   2p1/2 -1/2   1   5     -40.74306771       -61874.631     0.331
   4   2p3/2  1/2  -2   3     -40.10947003        11719.873     0.333
   4   2p1/2  1/2   1   3     -40.74325724        61891.972    -0.332
   4   2p3/2  3/2  -2   3     -40.10927633        35187.004     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49481015       -29945.226    -1.000
   4   3s1/2  1/2  -1   3      -4.49306726        29943.442     1.000
                                                     -1.784     0.000

   4   3p3/2 -3/2  -2  14      -2.38754864        -4285.809    -1.000
   4   3p3/2 -1/2  -2   4      -2.38697549        -1456.024    -0.313
   4   3p1/2 -1/2   1   5      -2.46316103        -7536.656     0.313
   4   3p3/2  1/2  -2   3      -2.38641088         1402.767     0.353
   4   3p1/2  1/2   1   3      -2.46372821         7590.315    -0.352
   4   3p3/2  3/2  -2   3      -2.38585442         4285.406     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.455
                                      (S)             2.466
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000188

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40095006      -345273.815    -0.997
   5   1s1/2  1/2  -1   2    -109.40095217       345273.816     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066300       -23345.460    -1.000
   5   2s1/2  1/2  -1   2      -6.76066503        23345.463     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152874        -3545.879    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152949        -1181.890    -0.333
   5   2p1/2 -1/2   1   5      -4.00387220        -6008.615     0.333
   5   2p3/2  1/2  -2   2      -3.97153024         1182.029     0.333
   5   2p1/2  1/2   1   2      -4.00387144         6008.476    -0.333
   5   2p3/2  3/2  -2   2      -3.97153100         3545.879     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63965553     -1761354.424    -0.992
   6   1s1/2  1/2  -1   2    -355.63965427      1761354.431     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153204      -154129.185    -0.999
   6   2s1/2  1/2  -1   2     -38.15153744       154129.149     0.999
                                                     -0.036     0.000

   6   2p3/2 -3/2  -2  10     -31.28424874       -25846.112    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424998        -8615.306    -0.333
   6   2p1/2 -1/2   1   5     -31.70724484       -45067.522     0.332
   6   2p3/2  1/2  -2   2     -31.28425121         8615.433     0.333
   6   2p1/2  1/2   1   2     -31.70724364        45067.402    -0.332
   6   2p3/2  3/2  -2   2     -31.28425245        25846.106     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38501486       -21243.888    -1.000
   6   3s1/2  1/2  -1   3      -3.38502853        21243.909     1.000
                                                      0.021    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187371        -2971.601    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187778         -990.323    -0.333
   6   3p1/2 -1/2   1   5      -1.70008578        -5196.260     0.333
   6   3p3/2  1/2  -2   3      -1.65188185          990.746     0.333
   6   3p1/2  1/2   1   3      -1.70008167         5195.830    -0.333
   6   3p3/2  3/2  -2   3      -1.65188592         2971.608     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:  0.00000014

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04699584     -2023733.503    -0.991
   7   1s1/2  1/2  -1   1    -392.04699544      2023733.493     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.00265358      -180158.323    -0.998
   7   2s1/2  1/2  -1   3     -43.00276299       180157.717     0.998
                                                     -0.606     0.000

   7   2p3/2 -3/2  -2   9     -35.60668385       -30276.075    -0.998
   7   2p3/2 -1/2  -2   3     -35.60671242       -10090.615    -0.333
   7   2p1/2 -1/2   1   5     -36.12703126       -53014.681     0.332
   7   2p3/2  1/2  -2   3     -35.60674100        10093.402     0.333
   7   2p1/2  1/2   1   3     -36.12700329        53011.999    -0.332
   7   2p3/2  3/2  -2   2     -35.60676958        30275.973     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94686185       -25404.523    -1.000
   7   3s1/2  1/2  -1   3      -3.94714416        25404.723     1.000
                                                      0.200    -0.000

   7   3p3/2 -3/2  -2  14      -2.02847721        -3603.248    -1.000
   7   3p3/2 -1/2  -2   3      -2.02856873        -1196.587    -0.337
   7   3p1/2 -1/2   1   5      -2.09017424        -6333.522     0.337
   7   3p3/2  1/2  -2   3      -2.02866051         1205.654     0.329
   7   3p1/2  1/2   1   3      -2.09008214         6324.408    -0.329
   7   3p3/2  3/2  -2   3      -2.02875258         3603.296     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.414
                                      (S)            -0.416
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000065

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21416296     -2312161.337    -0.990
   8   1s1/2  1/2  -1   2    -430.21416786      2312161.185     0.990
                                                     -0.152     0.000

   8   2s1/2 -1/2  -1   7     -48.05843000      -209112.563    -0.998
   8   2s1/2  1/2  -1   3     -48.05936458       209107.359     0.998
                                                     -5.204     0.000

   8   2p3/2 -3/2  -2   9     -40.11320527       -35187.178    -0.998
   8   2p3/2 -1/2  -2   3     -40.11344914       -11717.569    -0.334
   8   2p1/2 -1/2   1   5     -40.74728789       -61894.357     0.333
   8   2p3/2  1/2  -2   3     -40.11369319        11740.295     0.332
   8   2p1/2  1/2   1   3     -40.74704924        61872.524    -0.331
   8   2p3/2  3/2  -2   3     -40.11393743        35186.299     0.998
                                                      0.013     0.000

   8   3s1/2 -1/2  -1  11      -4.49634414       -29947.180    -1.000
   8   3s1/2  1/2  -1   3      -4.49853634        29949.452     1.000
                                                      2.272    -0.000

   8   3p3/2 -3/2  -2  14      -2.38893875        -4286.404    -1.000
   8   3p3/2 -1/2  -2   4      -2.38963572        -1396.763    -0.358
   8   3p1/2 -1/2   1   5      -2.46713115        -7598.507     0.357
   8   3p3/2  1/2  -2   4      -2.39034551         1463.728     0.308
   8   3p1/2  1/2   1   4      -2.46641809         7531.029    -0.308
   8   3p3/2  3/2  -2   3      -2.39106886         4286.918     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.071
                                      (S)            -3.085
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000222


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874789
                  INT       -0.0317874789     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000083595
                  INT       -0.0000083595     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002286
                  INT        0.0000002286     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377006080
                  INT       -0.0377006080     RAT   1.0000000000
 IT   2  spin     DNS        0.0000214286
                  INT        0.0000214286     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000095605
                  INT       -0.0000095605     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419912
                  INT       -0.0169419912     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003441793
                  INT       -0.0003441793     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000109973
                  INT        0.0000109973     RAT   1.0000000000
 IT   4  charge   DNS        0.0039460178
                  INT        0.0039460178     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007487467
                  INT       -0.0007487467     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000065495
                  INT        0.0000065495     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321090134
                  INT       -0.0321090134     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000045989
                  INT       -0.0000045989     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001013
                  INT       -0.0000001013     RAT   0.9999999998
 IT   6  charge   DNS       -0.0432210783
                  INT       -0.0432210783     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000643897
                  INT       -0.0000643897     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000061523
                  INT        0.0000061523     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277924727
                  INT       -0.0277924727     RAT   1.0000000000
 IT   7  spin     DNS        0.0001878795
                  INT        0.0001878795     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000096377
                  INT       -0.0000096377     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068594270
                  INT       -0.0068594270     RAT   1.0000000000
 IT   8  spin     DNS        0.0008886200
                  INT        0.0008886200     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000201738
                  INT       -0.0000201738     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000139944
 <SCF>:     TOTDOSEF    33.5471825643  TOTDOSEFX   33.5471825643

 <CHRDNS>:  TOTNOS       9.0000139944  DQ           0.0000139944
 <CHRDNS>:  TOTDOS      33.5471825643  TOTDOSX     33.5471825643


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001399 els.
 E_F CORRECTION     -0.00000042
 NEW FERMI ENERGY    0.69790566


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.28 s     -0.00
  p    1.7453   1.5386    0.0003  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0020   0.0002  -0.00025 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0005   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0028   0.0001  -0.00024 -0.00000    -0.28 v+c   -0.28
 E_band         1.28330123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.17 s      0.05
  p    2.7675   0.6822   -0.0025   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0630  -0.0006   0.00283 -0.00005    -0.01 cor    0.05
  f    0.4107   0.0670    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  18.9627   3.9080   -0.0652  -0.0004   0.00282 -0.00005    -0.19 v+c   -0.14
 E_band         2.19481614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.62 s      0.67
  p    2.6211   0.7461   -0.0018  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5886   -0.0595  -0.0065   0.00155  0.00010     0.05 cor    0.66
  f    0.3945   0.0638    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  21.9172   5.0014   -0.0610  -0.0066   0.00155  0.00010    -0.57 v+c    0.09
 E_band         2.84360993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.69 s      2.47
  p    2.5798   0.7836   -0.0011  -0.0004   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6003   4.6030    0.0413  -0.0237  -0.00824  0.00024     0.19 cor    2.46
  f    0.3793   0.0609    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  22.7784   6.0818    0.0405  -0.0242  -0.00824  0.00024    -1.50 v+c    0.96
 E_band         3.48725851 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0004   0.0001  -0.00000 -0.00000     0.26 s      0.00
  p    1.7201   1.5402    0.0008   0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0015  -0.0002   0.00022  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum   4.2316   2.9978   -0.0008  -0.0002   0.00021  0.00000     0.26 v+c    0.27
 E_band         1.27712187 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0005   0.0000  -0.00000 -0.00000     0.04 s     -0.01
  p    2.5836   0.7005    0.0018  -0.0002  -0.00004  0.00000     0.01 ns     0.00
  d   14.1376   2.5945    0.0467   0.0001  -0.00202  0.00004     0.01 cor   -0.01
  f    0.4123   0.0676   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  17.3702   3.9201    0.0485  -0.0002  -0.00202  0.00004     0.05 v+c    0.05
 E_band         2.18008220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0005   0.0001  -0.00000 -0.00000     0.35 s     -0.42
  p    2.4588   0.7622    0.0016  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   18.2759   3.5870    0.0613   0.0044  -0.00168 -0.00008    -0.04 cor   -0.41
  f    0.3957   0.0645   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  21.3654   5.0126    0.0629   0.0043  -0.00169 -0.00008     0.32 v+c   -0.09
 E_band         2.82658766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0004   0.0003  -0.00000 -0.00000     1.93 s     -3.08
  p    2.4312   0.7971    0.0009   0.0004  -0.00004 -0.00000    -0.01 ns     0.01
  d   20.7916   4.6056   -0.0137   0.0299   0.01126 -0.00034    -0.25 cor   -3.07
  f    0.3800   0.0616   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  23.8412   6.0932   -0.0127   0.0305   0.01126 -0.00034     1.67 v+c   -1.40
 E_band         3.47445650 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5472   9.0000             0.0007           -0.00002
 E_band         4.89134630 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231930957143     
 <SCF>:   QEL    21.908026912714067     
 <SCF>:   QEL    23.001413324031205     
 <SCF>:   QEL    24.081825810594779     
 <SCF>:   QEL    12.997754573403677     
 <SCF>:   QEL    21.920065571275632     
 <SCF>:   QEL    23.012570839992414     
 <SCF>:   QEL    24.093231868984411     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843303

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  3.3745D-05     B =  5.6015D-06
     rms-error for type  2:  V =  4.0514D-05     B =  1.1090D-05
     rms-error for type  3:  V =  1.3386D-05     B =  6.2363D-05
     rms-error for type  4:  V =  1.2934D-05     B =  1.6070D-04
     rms-error for type  5:  V =  2.8613D-05     B =  1.3467D-05
     rms-error for type  6:  V =  2.1175D-05     B =  7.6588D-06
     rms-error for type  7:  V =  1.7191D-05     B =  2.0986D-05
     rms-error for type  8:  V =  1.6196D-05     B =  1.3149D-04
     iter.  55     average:  V =  4.0514D-05     B =  1.6070D-04

     execution time for last iteration        11.208 sec


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


 *******************************************************************************
  55 ERR 0.405E-04 0.161E-03 EF  0.69791 -0.00000 D  33.547 M   0.0007  -0.0000
     ETOT      -3090.29843303    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394436     2     2    core     -
          Al     1  13   2  s  1/2      -6.755834     2     4    core     -
          Al     1  13   2  p  1/2      -3.998986
          Al     1  13   2  p  3/2      -3.966652     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633072     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144381     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700153
          Ti     2  22   2  p  3/2     -31.277156     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379641     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695159
          Ti     2  22   3  p  3/2      -1.647000     6    18    core     -

          V      3  23   1  s  1/2    -392.040605     2     2    core     -
          V      3  23   2  s  1/2     -42.996151     2     4    core     -
          V      3  23   2  p  1/2     -36.120481
          V      3  23   2  p  3/2     -35.600190     6    10    core     -
          V      3  23   3  s  1/2      -3.941632     2    12    core     -
          V      3  23   3  p  1/2      -2.085071
          V      3  23   3  p  3/2      -2.023595     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209909     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054896     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743147
          Cr     4  24   2  p  3/2     -40.109552     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493938     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463436
          Cr     4  24   3  p  3/2      -2.386701     6    18    core     -

          Al     5  13   1  s  1/2    -109.400949     2     2    core     -
          Al     5  13   2  s  1/2      -6.760664     2     4    core     -
          Al     5  13   2  p  1/2      -4.003872
          Al     5  13   2  p  3/2      -3.971530     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639634     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151526     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707234
          Ti     6  22   2  p  3/2     -31.284240     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385021     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700083
          Ti     6  22   3  p  3/2      -1.651879     6    18    core     -

          V      7  23   1  s  1/2    -392.046979     2     2    core     -
          V      7  23   2  s  1/2     -43.002702     2     4    core     -
          V      7  23   2  p  1/2     -36.127010
          V      7  23   2  p  3/2     -35.606719     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214132     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058884     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747153
          Cr     8  24   2  p  3/2     -40.113556     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497440     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466761
          Cr     8  24   3  p  3/2      -2.390003     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443767      -345272.822    -0.997
   1   1s1/2  1/2  -1   2    -109.39443472       345272.822     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583570       -23341.908    -1.000
   1   2s1/2  1/2  -1   2      -6.75583254        23341.907     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665394        -3545.028    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665271        -1181.789    -0.333
   1   2p1/2 -1/2   1   5      -3.99898509        -6007.006     0.333
   1   2p3/2  1/2  -2   2      -3.96665148         1181.564     0.333
   1   2p1/2  1/2   1   2      -3.99898632         6007.231    -0.333
   1   2p3/2  3/2  -2   2      -3.96665026         3545.028     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    -355.63307131     -1761354.884    -0.992
   2   1s1/2  1/2  -1   1    -355.63307176      1761354.881     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14438831      -154129.386    -0.999
   2   2s1/2  1/2  -1   2     -38.14437291       154129.472     0.999
                                                      0.086    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716195       -25846.248    -0.998
   2   2p3/2 -1/2  -2   3     -31.27715797        -8615.622    -0.333
   2   2p1/2 -1/2   1   5     -31.70015063       -45067.528     0.332
   2   2p3/2  1/2  -2   2     -31.27715400         8615.215     0.333
   2   2p1/2  1/2   1   2     -31.70015452        45067.920    -0.332
   2   2p3/2  3/2  -2   2     -31.27715003        25846.263     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966280       -21234.205    -1.000
   2   3s1/2  1/2  -1   3      -3.37961974        21234.178     1.000
                                                     -0.027     0.000

   2   3p3/2 -3/2  -2  14      -1.64702088        -2969.380    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700703         -990.512    -0.332
   2   3p1/2 -1/2   1   5      -1.69515170        -5191.521     0.332
   2   3p3/2  1/2  -2   3      -1.64699319          989.074     0.334
   2   3p1/2  1/2   1   3      -1.69516558         5192.967    -0.334
   2   3p3/2  3/2  -2   3      -1.64697936         2969.372     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.057
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060479     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.04060444      2023733.426     0.991
                                                      0.019    -0.000

   3   2s1/2 -1/2  -1   7     -42.99623174      -180157.514    -0.998
   3   2s1/2  1/2  -1   3     -42.99607041       180158.404     0.998
                                                      0.890    -0.000

   3   2p3/2 -3/2  -2   9     -35.60025358       -30275.981    -0.998
   3   2p3/2 -1/2  -2   3     -35.60021131       -10094.080    -0.332
   3   2p1/2 -1/2   1   5     -36.12046081       -53011.416     0.332
   3   2p3/2  1/2  -2   3     -35.60016905        10089.959     0.333
   3   2p1/2  1/2   1   3     -36.12050219        53015.385    -0.332
   3   2p3/2  3/2  -2   2     -35.60012679        30276.132     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94184057       -25397.353    -1.000
   3   3s1/2  1/2  -1   3      -3.94142256        25397.068     1.000
                                                     -0.286     0.000

   3   3p3/2 -3/2  -2  14      -2.02379891        -3601.508    -1.000
   3   3p3/2 -1/2  -2   4      -2.02366215        -1207.281    -0.327
   3   3p1/2 -1/2   1   5      -2.08500319        -6319.112     0.327
   3   3p3/2  1/2  -2   3      -2.02352600         1193.831     0.339
   3   3p1/2  1/2   1   3      -2.08513977         6332.629    -0.339
   3   3p3/2  3/2  -2   3      -2.02339045         3601.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.620
                                      (S)             0.623
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000109

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20991143     -2312160.441    -0.990
   4   1s1/2  1/2  -1   2    -430.20990718      2312160.558     0.990
                                                      0.117    -0.000

   4   2s1/2 -1/2  -1   7     -48.05525492      -209107.580    -0.998
   4   2s1/2  1/2  -1   3     -48.05453705       209111.574     0.998
                                                      3.994    -0.000

   4   2p3/2 -3/2  -2   9     -40.10983288       -35186.309    -0.998
   4   2p3/2 -1/2  -2   3     -40.10964525       -11737.624    -0.332
   4   2p1/2 -1/2   1   5     -40.74305514       -61874.898     0.331
   4   2p3/2  1/2  -2   3     -40.10945774        11720.163     0.333
   4   2p1/2  1/2   1   3     -40.74323851        61891.674    -0.332
   4   2p3/2  3/2  -2   3     -40.10927033        35186.983     0.998
                                                     -0.010    -0.000

   4   3s1/2 -1/2  -1  11      -4.49478172       -29945.185    -1.000
   4   3s1/2  1/2  -1   3      -4.49309511        29943.463     1.000
                                                     -1.722     0.000

   4   3p3/2 -3/2  -2  14      -2.38752104        -4285.800    -1.000
   4   3p3/2 -1/2  -2   4      -2.38696663        -1455.111    -0.314
   4   3p1/2 -1/2   1   5      -2.46316930        -7537.572     0.314
   4   3p3/2  1/2  -2   3      -2.38642020         1403.570     0.352
   4   3p1/2  1/2   1   3      -2.46371821         7589.501    -0.352
   4   3p3/2  3/2  -2   3      -2.38588143         4285.411     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.379
                                      (S)             2.389
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000182

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094822      -345273.812    -0.997
   5   1s1/2  1/2  -1   2    -109.40095010       345273.813     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066298       -23345.460    -1.000
   5   2s1/2  1/2  -1   2      -6.76066474        23345.462     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152870        -3545.879    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152935        -1181.900    -0.333
   5   2p1/2 -1/2   1   5      -4.00387195        -6008.605     0.333
   5   2p3/2  1/2  -2   2      -3.97153000         1182.019     0.333
   5   2p1/2  1/2   1   2      -4.00387130         6008.486    -0.333
   5   2p3/2  3/2  -2   2      -3.97153064         3545.879     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63963476     -1761354.409    -0.992
   6   1s1/2  1/2  -1   2    -355.63963358      1761354.415     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152415      -154129.155    -0.999
   6   2s1/2  1/2  -1   2     -38.15152701       154129.134     0.999
                                                     -0.021     0.000

   6   2p3/2 -3/2  -2  10     -31.28423927       -25846.105    -0.998
   6   2p3/2 -1/2  -2   3     -31.28423985        -8615.338    -0.333
   6   2p1/2 -1/2   1   5     -31.70723397       -45067.480     0.332
   6   2p3/2  1/2  -2   2     -31.28424043         8615.398     0.333
   6   2p1/2  1/2   1   2     -31.70723341        45067.425    -0.332
   6   2p3/2  3/2  -2   2     -31.28424101        25846.102     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38501756       -21243.879    -1.000
   6   3s1/2  1/2  -1   3      -3.38502375        21243.898     1.000
                                                      0.019    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187653        -2971.599    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187814         -990.450    -0.333
   6   3p1/2 -1/2   1   5      -1.70008365        -5196.129     0.333
   6   3p3/2  1/2  -2   2      -1.65187976          990.618     0.333
   6   3p1/2  1/2   1   3      -1.70008200         5195.955    -0.333
   6   3p3/2  3/2  -2   2      -1.65188137         2971.606     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:  0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697945     -2023733.489    -0.991
   7   1s1/2  1/2  -1   1    -392.04697901      2023733.478     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00264265      -180158.329    -0.998
   7   2s1/2  1/2  -1   3     -43.00276141       180157.670     0.998
                                                     -0.659     0.000

   7   2p3/2 -3/2  -2   9     -35.60667278       -30276.075    -0.998
   7   2p3/2 -1/2  -2   3     -35.60670379       -10090.494    -0.333
   7   2p1/2 -1/2   1   5     -36.12702496       -53014.788     0.332
   7   2p3/2  1/2  -2   3     -35.60673481        10093.519     0.333
   7   2p1/2  1/2   1   3     -36.12699459        53011.876    -0.332
   7   2p3/2  3/2  -2   2     -35.60676584        30275.964     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94684952       -25404.510    -1.000
   7   3s1/2  1/2  -1   3      -3.94715612        25404.728     1.000
                                                      0.218    -0.000

   7   3p3/2 -3/2  -2  14      -2.02846515        -3603.245    -1.000
   7   3p3/2 -1/2  -2   3      -2.02856453        -1196.201    -0.338
   7   3p1/2 -1/2   1   5      -2.09017805        -6333.908     0.337
   7   3p3/2  1/2  -2   3      -2.02866423         1206.049     0.329
   7   3p1/2  1/2   1   3      -2.09007802         6324.008    -0.329
   7   3p3/2  3/2  -2   3      -2.02876426         3603.298     1.000
                                                      0.001    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000072

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21412983     -2312161.307    -0.990
   8   1s1/2  1/2  -1   2    -430.21413464      2312161.158     0.990
                                                     -0.149     0.000

   8   2s1/2 -1/2  -1   7     -48.05842561      -209112.471    -0.998
   8   2s1/2  1/2  -1   3     -48.05934243       209107.366     0.998
                                                     -5.105     0.000

   8   2p3/2 -3/2  -2   9     -40.11319661       -35187.160    -0.998
   8   2p3/2 -1/2  -2   3     -40.11343585       -11717.781    -0.334
   8   2p1/2 -1/2   1   5     -40.74726981       -61894.134     0.333
   8   2p3/2  1/2  -2   3     -40.11367526        11740.075     0.332
   8   2p1/2  1/2   1   3     -40.74703569        61872.715    -0.331
   8   2p3/2  3/2  -2   3     -40.11391486        35186.298     0.998
                                                      0.013     0.000

   8   3s1/2 -1/2  -1  11      -4.49636481       -29947.190    -1.000
   8   3s1/2  1/2  -1   3      -4.49851498        29949.421     1.000
                                                      2.232    -0.000

   8   3p3/2 -3/2  -2  14      -2.38895887        -4286.407    -1.000
   8   3p3/2 -1/2  -2   4      -2.38964269        -1397.355    -0.357
   8   3p1/2 -1/2   1   5      -2.46712342        -7597.907     0.357
   8   3p3/2  1/2  -2   4      -2.39033885         1463.032     0.309
   8   3p1/2  1/2   1   4      -2.46642405         7531.726    -0.308
   8   3p3/2  3/2  -2   3      -2.39104805         4286.911     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.010
                                      (S)            -3.023
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000217


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874348
                  INT       -0.0317874348     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000084882
                  INT       -0.0000084882     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002429
                  INT        0.0000002429     RAT   1.0000000002
 IT   2  charge   DNS       -0.0377006899
                  INT       -0.0377006899     RAT   1.0000000000
 IT   2  spin     DNS        0.0000204912
                  INT        0.0000204912     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000095229
                  INT       -0.0000095229     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169421117
                  INT       -0.0169421117     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003334309
                  INT       -0.0003334309     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000103284
                  INT        0.0000103284     RAT   1.0000000000
 IT   4  charge   DNS        0.0039462687
                  INT        0.0039462687     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007319327
                  INT       -0.0007319327     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000062449
                  INT        0.0000062449     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089852
                  INT       -0.0321089852     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000046947
                  INT       -0.0000046947     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000858
                  INT       -0.0000000858     RAT   1.0000000012
 IT   6  charge   DNS       -0.0432210618
                  INT       -0.0432210618     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000647556
                  INT       -0.0000647556     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059217
                  INT        0.0000059217     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277924841
                  INT       -0.0277924841     RAT   1.0000000000
 IT   7  spin     DNS        0.0001877970
                  INT        0.0001877970     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000099538
                  INT       -0.0000099538     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068593485
                  INT       -0.0068593485     RAT   1.0000000000
 IT   8  spin     DNS        0.0008657105
                  INT        0.0008657105     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000199117
                  INT       -0.0000199117     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000019106
 <SCF>:     TOTDOSEF    33.5473057778  TOTDOSEFX   33.5473057778

 <CHRDNS>:  TOTNOS       9.0000019106  DQ           0.0000019106
 <CHRDNS>:  TOTDOS      33.5473057778  TOTDOSX     33.5473057778


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000191 els.
 E_F CORRECTION     -0.00000006
 NEW FERMI ENERGY    0.69790561


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.28 s     -0.00
  p    1.7453   1.5386    0.0002  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0019   0.0002  -0.00024 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0005   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0026   0.0001  -0.00023 -0.00000    -0.28 v+c   -0.28
 E_band         1.28330101 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.18 s      0.06
  p    2.7675   0.6822   -0.0026   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0621  -0.0006   0.00276 -0.00005    -0.01 cor    0.06
  f    0.4107   0.0670    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  18.9627   3.9080   -0.0644  -0.0005   0.00275 -0.00005    -0.20 v+c   -0.14
 E_band         2.19481608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.60 s      0.62
  p    2.6212   0.7461   -0.0019  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5886   -0.0590  -0.0062   0.00158  0.00010     0.05 cor    0.62
  f    0.3945   0.0638    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0606  -0.0063   0.00159  0.00010    -0.55 v+c    0.07
 E_band         2.84361070 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.65 s      2.39
  p    2.5798   0.7836   -0.0013  -0.0003   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6004   4.6030    0.0394  -0.0230  -0.00796  0.00023     0.18 cor    2.38
  f    0.3793   0.0609    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  22.7786   6.0818    0.0384  -0.0235  -0.00797  0.00023    -1.46 v+c    0.91
 E_band         3.48725908 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0003   0.0001  -0.00000 -0.00000     0.25 s      0.00
  p    1.7201   1.5402    0.0007   0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0015  -0.0002   0.00021  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum   4.2316   2.9978   -0.0009  -0.0002   0.00020  0.00000     0.25 v+c    0.25
 E_band         1.27712187 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0005  -0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    2.5837   0.7005    0.0016  -0.0002  -0.00004  0.00000     0.01 ns    -0.00
  d   14.1376   2.5945    0.0450   0.0000  -0.00197  0.00004     0.01 cor    0.00
  f    0.4123   0.0676   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  17.3702   3.9201    0.0466  -0.0002  -0.00198  0.00004     0.04 v+c    0.04
 E_band         2.18008221 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0005   0.0001  -0.00000 -0.00000     0.37 s     -0.45
  p    2.4589   0.7622    0.0014  -0.0000  -0.00004  0.00000     0.00 ns     0.00
  d   18.2760   3.5870    0.0594   0.0045  -0.00157 -0.00008    -0.04 cor   -0.45
  f    0.3957   0.0645   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  21.3655   5.0126    0.0608   0.0045  -0.00158 -0.00008     0.33 v+c   -0.12
 E_band         2.82658707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0004   0.0003  -0.00000 -0.00000     1.88 s     -3.02
  p    2.4312   0.7971    0.0007   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   20.7917   4.6056   -0.0138   0.0293   0.01104 -0.00033    -0.25 cor   -3.01
  f    0.3800   0.0616   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  23.8414   6.0932   -0.0130   0.0299   0.01104 -0.00033     1.63 v+c   -1.38
 E_band         3.47445643 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5473   9.0000             0.0008           -0.00002
 E_band         4.89134639 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231205124396     
 <SCF>:   QEL    21.908027877746104     
 <SCF>:   QEL    23.001415080044598     
 <SCF>:   QEL    24.081825417327124     
 <SCF>:   QEL    12.997754712483832     
 <SCF>:   QEL    21.920066301433554     
 <SCF>:   QEL    23.012569792739278     
 <SCF>:   QEL    24.093230763942287     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00142   0.00142  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843304

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  4.3876D-05     B =  7.1056D-06
     rms-error for type  2:  V =  6.4379D-05     B =  7.8451D-06
     rms-error for type  3:  V =  1.6934D-05     B =  3.5544D-05
     rms-error for type  4:  V =  2.3335D-05     B =  1.5268D-04
     rms-error for type  5:  V =  3.0786D-05     B =  1.5407D-05
     rms-error for type  6:  V =  4.2185D-05     B =  1.6720D-05
     rms-error for type  7:  V =  2.8913D-05     B =  2.0415D-05
     rms-error for type  8:  V =  3.1960D-05     B =  1.3086D-04
     iter.  56     average:  V =  6.4379D-05     B =  1.5268D-04

     execution time for last iteration        11.199 sec


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


 *******************************************************************************
  56 ERR 0.644E-04 0.153E-03 EF  0.69791 -0.00000 D  33.547 M   0.0008  -0.0000
     ETOT      -3090.29843304    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394436     2     2    core     -
          Al     1  13   2  s  1/2      -6.755834     2     4    core     -
          Al     1  13   2  p  1/2      -3.998986
          Al     1  13   2  p  3/2      -3.966652     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633072     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144381     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700153
          Ti     2  22   2  p  3/2     -31.277156     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379641     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695159
          Ti     2  22   3  p  3/2      -1.647000     6    18    core     -

          V      3  23   1  s  1/2    -392.040604     2     2    core     -
          V      3  23   2  s  1/2     -42.996151     2     4    core     -
          V      3  23   2  p  1/2     -36.120481
          V      3  23   2  p  3/2     -35.600190     6    10    core     -
          V      3  23   3  s  1/2      -3.941631     2    12    core     -
          V      3  23   3  p  1/2      -2.085071
          V      3  23   3  p  3/2      -2.023595     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209909     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054895     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743146
          Cr     4  24   2  p  3/2     -40.109551     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493938     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463436
          Cr     4  24   3  p  3/2      -2.386701     6    18    core     -

          Al     5  13   1  s  1/2    -109.400948     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639634     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151525     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707234
          Ti     6  22   2  p  3/2     -31.284240     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385021     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700083
          Ti     6  22   3  p  3/2      -1.651879     6    18    core     -

          V      7  23   1  s  1/2    -392.046979     2     2    core     -
          V      7  23   2  s  1/2     -43.002702     2     4    core     -
          V      7  23   2  p  1/2     -36.127009
          V      7  23   2  p  3/2     -35.606719     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214132     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058883     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747152
          Cr     8  24   2  p  3/2     -40.113555     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497440     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466761
          Cr     8  24   3  p  3/2      -2.390003     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443731      -345272.821    -0.997
   1   1s1/2  1/2  -1   2    -109.39443437       345272.822     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583562       -23341.908    -1.000
   1   2s1/2  1/2  -1   2      -6.75583248        23341.907     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665386        -3545.028    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665264        -1181.788    -0.333
   1   2p1/2 -1/2   1   5      -3.99898502        -6007.007     0.333
   1   2p3/2  1/2  -2   2      -3.96665142         1181.564     0.333
   1   2p1/2  1/2   1   2      -3.99898624         6007.231    -0.333
   1   2p3/2  3/2  -2   2      -3.96665020         3545.028     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    -355.63307167     -1761354.884    -0.992
   2   1s1/2  1/2  -1   1    -355.63307211      1761354.882     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14438836      -154129.386    -0.999
   2   2s1/2  1/2  -1   2     -38.14437302       154129.472     0.999
                                                      0.086    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716204       -25846.248    -0.998
   2   2p3/2 -1/2  -2   3     -31.27715808        -8615.621    -0.333
   2   2p1/2 -1/2   1   5     -31.70015076       -45067.529     0.332
   2   2p3/2  1/2  -2   2     -31.27715412         8615.216     0.333
   2   2p1/2  1/2   1   2     -31.70015463        45067.920    -0.332
   2   2p3/2  3/2  -2   2     -31.27715016        25846.263     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966268       -21234.205    -1.000
   2   3s1/2  1/2  -1   3      -3.37961979        21234.178     1.000
                                                     -0.027     0.000

   2   3p3/2 -3/2  -2  14      -1.64702076        -2969.380    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700696         -990.509    -0.332
   2   3p1/2 -1/2   1   5      -1.69515168        -5191.524     0.332
   2   3p3/2  1/2  -2   3      -1.64699318          989.077     0.334
   2   3p1/2  1/2   1   3      -1.69516552         5192.964    -0.334
   2   3p3/2  3/2  -2   3      -1.64697940         2969.372     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060454     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.04060420      2023733.426     0.991
                                                      0.019    -0.000

   3   2s1/2 -1/2  -1   7     -42.99623147      -180157.513    -0.998
   3   2s1/2  1/2  -1   3     -42.99606993       180158.405     0.998
                                                      0.891    -0.000

   3   2p3/2 -3/2  -2   9     -35.60025331       -30275.981    -0.998
   3   2p3/2 -1/2  -2   3     -35.60021098       -10094.083    -0.332
   3   2p1/2 -1/2   1   5     -36.12046042       -53011.414     0.332
   3   2p3/2  1/2  -2   3     -35.60016866        10089.956     0.333
   3   2p1/2  1/2   1   3     -36.12050186        53015.388    -0.332
   3   2p3/2  3/2  -2   2     -35.60012635        30276.132     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94184069       -25397.353    -1.000
   3   3s1/2  1/2  -1   3      -3.94142215        25397.067     1.000
                                                     -0.286     0.000

   3   3p3/2 -3/2  -2  14      -2.02379904        -3601.508    -1.000
   3   3p3/2 -1/2  -2   4      -2.02366211        -1207.290    -0.327
   3   3p1/2 -1/2   1   5      -2.08500297        -6319.103     0.327
   3   3p3/2  1/2  -2   3      -2.02352578         1193.823     0.339
   3   3p1/2  1/2   1   3      -2.08513972         6332.637    -0.339
   3   3p3/2  3/2  -2   3      -2.02339006         3601.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.621
                                      (S)             0.624
  *********************************************************


          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    -430.20991100     -2312160.442    -0.990
   4   1s1/2  1/2  -1   2    -430.20990674      2312160.559     0.990
                                                      0.117    -0.000

   4   2s1/2 -1/2  -1   7     -48.05525429      -209107.579    -0.998
   4   2s1/2  1/2  -1   3     -48.05453651       209111.573     0.998
                                                      3.994    -0.000

   4   2p3/2 -3/2  -2   9     -40.10983225       -35186.309    -0.998
   4   2p3/2 -1/2  -2   3     -40.10964465       -11737.623    -0.332
   4   2p1/2 -1/2   1   5     -40.74305456       -61874.899     0.331
   4   2p3/2  1/2  -2   3     -40.10945716        11720.164     0.333
   4   2p1/2  1/2   1   3     -40.74323791        61891.673    -0.332
   4   2p3/2  3/2  -2   3     -40.10926977        35186.983     0.998
                                                     -0.010    -0.000

   4   3s1/2 -1/2  -1  11      -4.49478145       -29945.184    -1.000
   4   3s1/2  1/2  -1   3      -4.49309511        29943.462     1.000
                                                     -1.722     0.000

   4   3p3/2 -3/2  -2  14      -2.38752080        -4285.800    -1.000
   4   3p3/2 -1/2  -2   4      -2.38696648        -1455.106    -0.314
   4   3p1/2 -1/2   1   5      -2.46316923        -7537.576     0.314
   4   3p3/2  1/2  -2   3      -2.38642014         1403.574     0.352
   4   3p1/2  1/2   1   3      -2.46371805         7589.497    -0.352
   4   3p3/2  3/2  -2   3      -2.38588145         4285.411     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.378
                                      (S)             2.388
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000182

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094748      -345273.811    -0.997
   5   1s1/2  1/2  -1   2    -109.40094937       345273.813     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066261       -23345.460    -1.000
   5   2s1/2  1/2  -1   2      -6.76066438        23345.462     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152833        -3545.879    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152898        -1181.900    -0.333
   5   2p1/2 -1/2   1   5      -4.00387158        -6008.605     0.333
   5   2p3/2  1/2  -2   2      -3.97152963         1182.019     0.333
   5   2p1/2  1/2   1   2      -4.00387093         6008.485    -0.333
   5   2p3/2  3/2  -2   2      -3.97153028         3545.879     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63963478     -1761354.409    -0.992
   6   1s1/2  1/2  -1   2    -355.63963360      1761354.415     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152397      -154129.155    -0.999
   6   2s1/2  1/2  -1   2     -38.15152695       154129.134     0.999
                                                     -0.022     0.000

   6   2p3/2 -3/2  -2  10     -31.28423912       -25846.106    -0.998
   6   2p3/2 -1/2  -2   3     -31.28423973        -8615.337    -0.333
   6   2p1/2 -1/2   1   5     -31.70723388       -45067.482     0.332
   6   2p3/2  1/2  -2   2     -31.28424034         8615.399     0.333
   6   2p1/2  1/2   1   2     -31.70723329        45067.424    -0.332
   6   2p3/2  3/2  -2   2     -31.28424095        25846.102     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38501729       -21243.879    -1.000
   6   3s1/2  1/2  -1   3      -3.38502381        21243.898     1.000
                                                      0.019    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187627        -2971.599    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187799         -990.444    -0.333
   6   3p1/2 -1/2   1   5      -1.70008360        -5196.135     0.333
   6   3p3/2  1/2  -2   2      -1.65187971          990.624     0.333
   6   3p1/2  1/2   1   3      -1.70008184         5195.949    -0.333
   6   3p3/2  3/2  -2   2      -1.65188143         2971.606     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:  0.00000018

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697904     -2023733.489    -0.991
   7   1s1/2  1/2  -1   1    -392.04697859      2023733.478     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.00264241      -180158.327    -0.998
   7   2s1/2  1/2  -1   3     -43.00276073       180157.671     0.998
                                                     -0.656     0.000

   7   2p3/2 -3/2  -2   9     -35.60667250       -30276.075    -0.998
   7   2p3/2 -1/2  -2   3     -35.60670340       -10090.500    -0.333
   7   2p1/2 -1/2   1   5     -36.12702445       -53014.782     0.332
   7   2p3/2  1/2  -2   3     -35.60673430        10093.514     0.333
   7   2p1/2  1/2   1   3     -36.12699420        53011.881    -0.332
   7   2p3/2  3/2  -2   2     -35.60676521        30275.964     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94684995       -25404.510    -1.000
   7   3s1/2  1/2  -1   3      -3.94715541        25404.727     1.000
                                                      0.217    -0.000

   7   3p3/2 -3/2  -2  14      -2.02846559        -3603.245    -1.000
   7   3p3/2 -1/2  -2   3      -2.02856459        -1196.219    -0.338
   7   3p1/2 -1/2   1   5      -2.09017773        -6333.890     0.337
   7   3p3/2  1/2  -2   3      -2.02866392         1206.031     0.329
   7   3p1/2  1/2   1   3      -2.09007808         6324.027    -0.329
   7   3p3/2  3/2  -2   3      -2.02876357         3603.297     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.448
                                      (S)            -0.450
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000071

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21412934     -2312161.307    -0.990
   8   1s1/2  1/2  -1   2    -430.21413415      2312161.158     0.990
                                                     -0.149     0.000

   8   2s1/2 -1/2  -1   7     -48.05842530      -209112.469    -0.998
   8   2s1/2  1/2  -1   3     -48.05934153       209107.367     0.998
                                                     -5.102     0.000

   8   2p3/2 -3/2  -2   9     -40.11319622       -35187.160    -0.998
   8   2p3/2 -1/2  -2   3     -40.11343531       -11717.788    -0.334
   8   2p1/2 -1/2   1   5     -40.74726912       -61894.127     0.333
   8   2p3/2  1/2  -2   3     -40.11367458        11740.068     0.332
   8   2p1/2  1/2   1   3     -40.74703515        61872.722    -0.331
   8   2p3/2  3/2  -2   3     -40.11391402        35186.298     0.998
                                                      0.013     0.000

   8   3s1/2 -1/2  -1  11      -4.49636535       -29947.190    -1.000
   8   3s1/2  1/2  -1   3      -4.49851419        29949.420     1.000
                                                      2.230    -0.000

   8   3p3/2 -3/2  -2  14      -2.38895940        -4286.407    -1.000
   8   3p3/2 -1/2  -2   4      -2.38964281        -1397.373    -0.357
   8   3p1/2 -1/2   1   5      -2.46712308        -7597.888     0.357
   8   3p3/2  1/2  -2   4      -2.39033855         1463.010     0.309
   8   3p1/2  1/2   1   4      -2.46642413         7531.747    -0.308
   8   3p3/2  3/2  -2   3      -2.39104730         4286.911     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.008
                                      (S)            -3.022
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000217


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874262
                  INT       -0.0317874262     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000084751
                  INT       -0.0000084751     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002422
                  INT        0.0000002422     RAT   1.0000000001
 IT   2  charge   DNS       -0.0377007696
                  INT       -0.0377007696     RAT   1.0000000000
 IT   2  spin     DNS        0.0000205129
                  INT        0.0000205129     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000095133
                  INT       -0.0000095133     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169421661
                  INT       -0.0169421661     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003333920
                  INT       -0.0003333920     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000103387
                  INT        0.0000103387     RAT   1.0000000000
 IT   4  charge   DNS        0.0039462836
                  INT        0.0039462836     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007315730
                  INT       -0.0007315730     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000062487
                  INT        0.0000062487     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089778
                  INT       -0.0321089778     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000046860
                  INT       -0.0000046860     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000863
                  INT       -0.0000000863     RAT   1.0000000005
 IT   6  charge   DNS       -0.0432211097
                  INT       -0.0432211097     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000646585
                  INT       -0.0000646585     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059213
                  INT        0.0000059213     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277925028
                  INT       -0.0277925028     RAT   1.0000000000
 IT   7  spin     DNS        0.0001875627
                  INT        0.0001875627     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000099311
                  INT       -0.0000099311     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068593225
                  INT       -0.0068593225     RAT   1.0000000000
 IT   8  spin     DNS        0.0008653855
                  INT        0.0008653855     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000198948
                  INT       -0.0000198948     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999979519
 <SCF>:     TOTDOSEF    33.5473364239  TOTDOSEFX   33.5473364239

 <CHRDNS>:  TOTNOS       8.9999979519  DQ          -0.0000020481
 <CHRDNS>:  TOTDOS      33.5473364239  TOTDOSX     33.5473364239


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000205 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.69790567


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.28 s     -0.00
  p    1.7453   1.5386    0.0002  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0019   0.0002  -0.00024 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0005   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0026   0.0001  -0.00023 -0.00000    -0.28 v+c   -0.28
 E_band         1.28330122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.18 s      0.06
  p    2.7676   0.6822   -0.0026   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0620  -0.0006   0.00276 -0.00005    -0.01 cor    0.06
  f    0.4107   0.0670    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  18.9627   3.9080   -0.0644  -0.0005   0.00275 -0.00005    -0.20 v+c   -0.14
 E_band         2.19481627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.60 s      0.62
  p    2.6212   0.7461   -0.0019  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6840   3.5886   -0.0589  -0.0062   0.00158  0.00010     0.05 cor    0.62
  f    0.3945   0.0638    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0606  -0.0063   0.00158  0.00010    -0.55 v+c    0.07
 E_band         2.84361069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.65 s      2.39
  p    2.5798   0.7836   -0.0013  -0.0003   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6004   4.6030    0.0394  -0.0230  -0.00796  0.00023     0.18 cor    2.38
  f    0.3793   0.0609    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  22.7786   6.0818    0.0384  -0.0235  -0.00796  0.00023    -1.46 v+c    0.91
 E_band         3.48725953 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0003   0.0001  -0.00000 -0.00000     0.25 s      0.00
  p    1.7201   1.5402    0.0007   0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0015  -0.0002   0.00021  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum   4.2316   2.9978   -0.0009  -0.0002   0.00020  0.00000     0.25 v+c    0.25
 E_band         1.27712191 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0005  -0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    2.5837   0.7005    0.0016  -0.0002  -0.00004  0.00000     0.01 ns    -0.00
  d   14.1376   2.5945    0.0450   0.0000  -0.00197  0.00004     0.01 cor    0.00
  f    0.4123   0.0676   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  17.3702   3.9201    0.0466  -0.0002  -0.00198  0.00004     0.04 v+c    0.04
 E_band         2.18008220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0005   0.0001  -0.00000 -0.00000     0.37 s     -0.45
  p    2.4589   0.7622    0.0014  -0.0000  -0.00004  0.00000     0.00 ns     0.00
  d   18.2760   3.5870    0.0594   0.0045  -0.00157 -0.00008    -0.04 cor   -0.45
  f    0.3957   0.0645   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  21.3655   5.0126    0.0608   0.0045  -0.00158 -0.00008     0.33 v+c   -0.12
 E_band         2.82658731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0004   0.0003  -0.00000 -0.00000     1.88 s     -3.02
  p    2.4312   0.7971    0.0007   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   20.7917   4.6056   -0.0137   0.0292   0.01103 -0.00033    -0.25 cor   -3.01
  f    0.3800   0.0616   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  23.8414   6.0932   -0.0130   0.0298   0.01103 -0.00033     1.63 v+c   -1.38
 E_band         3.47445695 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5473   9.0000             0.0008           -0.00002
 E_band         4.89134680 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231361976039     
 <SCF>:   QEL    21.908027796029732     
 <SCF>:   QEL    23.001414682635861     
 <SCF>:   QEL    24.081825828138101     
 <SCF>:   QEL    12.997754224494562     
 <SCF>:   QEL    21.920065945420628     
 <SCF>:   QEL    23.012569891080865     
 <SCF>:   QEL    24.093231323204122     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843304

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  4.1936D-05     B =  6.8660D-06
     rms-error for type  2:  V =  6.1397D-05     B =  7.7021D-06
     rms-error for type  3:  V =  1.2893D-05     B =  3.6579D-05
     rms-error for type  4:  V =  1.8375D-05     B =  1.5181D-04
     rms-error for type  5:  V =  2.6380D-05     B =  1.5178D-05
     rms-error for type  6:  V =  3.7488D-05     B =  1.6248D-05
     rms-error for type  7:  V =  2.6938D-05     B =  1.9177D-05
     rms-error for type  8:  V =  2.4043D-05     B =  1.3145D-04
     iter.  57     average:  V =  6.1397D-05     B =  1.5181D-04

     execution time for last iteration        11.204 sec


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


 *******************************************************************************
  57 ERR 0.614E-04 0.152E-03 EF  0.69791  0.00000 D  33.547 M   0.0008  -0.0000
     ETOT      -3090.29843304    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394436     2     2    core     -
          Al     1  13   2  s  1/2      -6.755835     2     4    core     -
          Al     1  13   2  p  1/2      -3.998986
          Al     1  13   2  p  3/2      -3.966653     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633078     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144384     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700156
          Ti     2  22   2  p  3/2     -31.277160     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379642     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695159
          Ti     2  22   3  p  3/2      -1.647001     6    18    core     -

          V      3  23   1  s  1/2    -392.040607     2     2    core     -
          V      3  23   2  s  1/2     -42.996152     2     4    core     -
          V      3  23   2  p  1/2     -36.120482
          V      3  23   2  p  3/2     -35.600191     6    10    core     -
          V      3  23   3  s  1/2      -3.941632     2    12    core     -
          V      3  23   3  p  1/2      -2.085071
          V      3  23   3  p  3/2      -2.023595     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209912     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054896     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743147
          Cr     4  24   2  p  3/2     -40.109552     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493938     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463436
          Cr     4  24   3  p  3/2      -2.386701     6    18    core     -

          Al     5  13   1  s  1/2    -109.400947     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639638     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151527     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707236
          Ti     6  22   2  p  3/2     -31.284242     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385021     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700083
          Ti     6  22   3  p  3/2      -1.651879     6    18    core     -

          V      7  23   1  s  1/2    -392.046980     2     2    core     -
          V      7  23   2  s  1/2     -43.002702     2     4    core     -
          V      7  23   2  p  1/2     -36.127009
          V      7  23   2  p  3/2     -35.606719     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214135     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058884     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747153
          Cr     8  24   2  p  3/2     -40.113556     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497440     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466761
          Cr     8  24   3  p  3/2      -2.390003     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443789      -345272.820    -0.997
   1   1s1/2  1/2  -1   2    -109.39443496       345272.821     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583625       -23341.909    -1.000
   1   2s1/2  1/2  -1   2      -6.75583311        23341.908     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665451        -3545.028    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665330        -1181.788    -0.333
   1   2p1/2 -1/2   1   5      -3.99898569        -6007.008     0.333
   1   2p3/2  1/2  -2   2      -3.96665208         1181.564     0.333
   1   2p1/2  1/2   1   2      -3.99898690         6007.231    -0.333
   1   2p3/2  3/2  -2   2      -3.96665086         3545.028     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    -355.63307748     -1761354.888    -0.992
   2   1s1/2  1/2  -1   1    -355.63307792      1761354.885     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14439147      -154129.392    -0.999
   2   2s1/2  1/2  -1   2     -38.14437610       154129.478     0.999
                                                      0.086    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716546       -25846.249    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716149        -8615.622    -0.333
   2   2p1/2 -1/2   1   5     -31.70015418       -45067.531     0.332
   2   2p3/2  1/2  -2   2     -31.27715752         8615.216     0.333
   2   2p1/2  1/2   1   2     -31.70015806        45067.922    -0.332
   2   2p3/2  3/2  -2   2     -31.27715355        25846.264     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966335       -21234.210    -1.000
   2   3s1/2  1/2  -1   3      -3.37962034        21234.183     1.000
                                                     -0.027     0.000

   2   3p3/2 -3/2  -2  14      -1.64702132        -2969.381    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700748         -990.512    -0.332
   2   3p1/2 -1/2   1   5      -1.69515217        -5191.523     0.332
   2   3p3/2  1/2  -2   3      -1.64699365          989.075     0.334
   2   3p1/2  1/2   1   3      -1.69516605         5192.968    -0.334
   2   3p3/2  3/2  -2   3      -1.64697983         2969.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.057
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060716     -2023733.410    -0.991
   3   1s1/2  1/2  -1   1    -392.04060681      2023733.428     0.991
                                                      0.019    -0.000

   3   2s1/2 -1/2  -1   7     -42.99623104      -180157.524    -0.998
   3   2s1/2  1/2  -1   3     -42.99607215       180158.400     0.998
                                                      0.877    -0.000

   3   2p3/2 -3/2  -2   9     -35.60025335       -30275.983    -0.998
   3   2p3/2 -1/2  -2   3     -35.60021172       -10094.049    -0.333
   3   2p1/2 -1/2   1   5     -36.12046186       -53011.447     0.332
   3   2p3/2  1/2  -2   3     -35.60017010        10089.990     0.333
   3   2p1/2  1/2   1   3     -36.12050262        53015.356    -0.332
   3   2p3/2  3/2  -2   2     -35.60012848        30276.131     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94183739       -25397.352    -1.000
   3   3s1/2  1/2  -1   3      -3.94142574        25397.070     1.000
                                                     -0.281     0.000

   3   3p3/2 -3/2  -2  14      -2.02379582        -3601.507    -1.000
   3   3p3/2 -1/2  -2   4      -2.02366115        -1207.177    -0.327
   3   3p1/2 -1/2   1   5      -2.08500422        -6319.217     0.327
   3   3p3/2  1/2  -2   3      -2.02352707         1193.932     0.339
   3   3p1/2  1/2   1   3      -2.08513872         6332.528    -0.339
   3   3p3/2  3/2  -2   3      -2.02339357         3601.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.611
                                      (S)             0.614
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000108

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20991452     -2312160.447    -0.990
   4   1s1/2  1/2  -1   2    -430.20991031      2312160.562     0.990
                                                      0.116    -0.000

   4   2s1/2 -1/2  -1   7     -48.05525093      -209107.607    -0.998
   4   2s1/2  1/2  -1   3     -48.05454151       209111.554     0.998
                                                      3.947    -0.000

   4   2p3/2 -3/2  -2   9     -40.10983009       -35186.314    -0.998
   4   2p3/2 -1/2  -2   3     -40.10964467       -11737.521    -0.332
   4   2p1/2 -1/2   1   5     -40.74305676       -61874.998     0.331
   4   2p3/2  1/2  -2   3     -40.10945936        11720.266     0.333
   4   2p1/2  1/2   1   3     -40.74323797        61891.578    -0.332
   4   2p3/2  3/2  -2   3     -40.10927416        35186.980     0.998
                                                     -0.010    -0.000

   4   3s1/2 -1/2  -1  11      -4.49477167       -29945.175    -1.000
   4   3s1/2  1/2  -1   3      -4.49310501        29943.472     1.000
                                                     -1.703     0.000

   4   3p3/2 -3/2  -2  14      -2.38751130        -4285.798    -1.000
   4   3p3/2 -1/2  -2   4      -2.38696355        -1454.786    -0.314
   4   3p1/2 -1/2   1   5      -2.46317233        -7537.898     0.314
   4   3p3/2  1/2  -2   3      -2.38642359         1403.857     0.352
   4   3p1/2  1/2   1   3      -2.46371474         7589.212    -0.352
   4   3p3/2  3/2  -2   3      -2.38589110         4285.413     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.350
                                      (S)             2.360
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000180

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094647      -345273.810    -0.997
   5   1s1/2  1/2  -1   2    -109.40094833       345273.812     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066217       -23345.460    -1.000
   5   2s1/2  1/2  -1   2      -6.76066390        23345.462     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152789        -3545.878    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152853        -1181.901    -0.333
   5   2p1/2 -1/2   1   5      -4.00387112        -6008.604     0.333
   5   2p3/2  1/2  -2   2      -3.97152917         1182.018     0.333
   5   2p1/2  1/2   1   2      -4.00387048         6008.486    -0.333
   5   2p3/2  3/2  -2   2      -3.97152981         3545.879     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63963871     -1761354.412    -0.992
   6   1s1/2  1/2  -1   2    -355.63963754      1761354.418     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152603      -154129.158    -0.999
   6   2s1/2  1/2  -1   2     -38.15152868       154129.138     0.999
                                                     -0.020     0.000

   6   2p3/2 -3/2  -2  10     -31.28424137       -25846.106    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424190        -8615.341    -0.333
   6   2p1/2 -1/2   1   5     -31.70723598       -45067.479     0.332
   6   2p3/2  1/2  -2   2     -31.28424243         8615.395     0.333
   6   2p1/2  1/2   1   2     -31.70723548        45067.429    -0.332
   6   2p3/2  3/2  -2   2     -31.28424295        25846.103     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38501810       -21243.882    -1.000
   6   3s1/2  1/2  -1   3      -3.38502367        21243.901     1.000
                                                      0.019    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187701        -2971.600    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187842         -990.461    -0.333
   6   3p1/2 -1/2   1   5      -1.70008373        -5196.120     0.333
   6   3p3/2  1/2  -2   2      -1.65187983          990.608     0.333
   6   3p1/2  1/2   1   2      -1.70008228         5195.966    -0.333
   6   3p3/2  3/2  -2   2      -1.65188124         2971.606     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:  0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698032     -2023733.491    -0.991
   7   1s1/2  1/2  -1   1    -392.04697987      2023733.480     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00264194      -180158.332    -0.998
   7   2s1/2  1/2  -1   3     -43.00276118       180157.670     0.998
                                                     -0.661     0.000

   7   2p3/2 -3/2  -2   9     -35.60667226       -30276.076    -0.998
   7   2p3/2 -1/2  -2   3     -35.60670340       -10090.489    -0.333
   7   2p1/2 -1/2   1   5     -36.12702469       -53014.794     0.332
   7   2p3/2  1/2  -2   3     -35.60673454        10093.526     0.333
   7   2p1/2  1/2   1   3     -36.12699421        53011.871    -0.332
   7   2p3/2  3/2  -2   2     -35.60676569        30275.964     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94684865       -25404.508    -1.000
   7   3s1/2  1/2  -1   3      -3.94715651        25404.727     1.000
                                                      0.219    -0.000

   7   3p3/2 -3/2  -2  14      -2.02846435        -3603.244    -1.000
   7   3p3/2 -1/2  -2   3      -2.02856414        -1196.181    -0.338
   7   3p1/2 -1/2   1   5      -2.09017807        -6333.928     0.337
   7   3p3/2  1/2  -2   3      -2.02866425         1206.070     0.329
   7   3p1/2  1/2   1   3      -2.09007763         6323.987    -0.329
   7   3p3/2  3/2  -2   3      -2.02876468         3603.297     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.451
                                      (S)            -0.454
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000072

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21413290     -2312161.311    -0.990
   8   1s1/2  1/2  -1   2    -430.21413766      2312161.163     0.990
                                                     -0.148     0.000

   8   2s1/2 -1/2  -1   7     -48.05843042      -209112.450    -0.998
   8   2s1/2  1/2  -1   3     -48.05933812       209107.395     0.998
                                                     -5.055     0.000

   8   2p3/2 -3/2  -2   9     -40.11320071       -35187.157    -0.998
   8   2p3/2 -1/2  -2   3     -40.11343757       -11717.892    -0.334
   8   2p1/2 -1/2   1   5     -40.74726919       -61894.030     0.333
   8   2p3/2  1/2  -2   3     -40.11367460        11739.964     0.332
   8   2p1/2  1/2   1   3     -40.74703740        61872.824    -0.331
   8   2p3/2  3/2  -2   3     -40.11391181        35186.303     0.998
                                                      0.013     0.000

   8   3s1/2 -1/2  -1  11      -4.49637543       -29947.201    -1.000
   8   3s1/2  1/2  -1   3      -4.49850430        29949.409     1.000
                                                      2.208    -0.000

   8   3p3/2 -3/2  -2  14      -2.38896921        -4286.409    -1.000
   8   3p3/2 -1/2  -2   4      -2.38964639        -1397.654    -0.357
   8   3p1/2 -1/2   1   5      -2.46711972        -7597.604     0.357
   8   3p3/2  1/2  -2   4      -2.39033567         1462.681     0.309
   8   3p1/2  1/2   1   4      -2.46642726         7532.079    -0.309
   8   3p3/2  3/2  -2   3      -2.39103772         4286.909     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.981
                                      (S)            -2.994
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000215


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874429
                  INT       -0.0317874429     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000084525
                  INT       -0.0000084525     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002434
                  INT        0.0000002434     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377007285
                  INT       -0.0377007285     RAT   1.0000000000
 IT   2  spin     DNS        0.0000202956
                  INT        0.0000202956     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000094540
                  INT       -0.0000094540     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169421275
                  INT       -0.0169421275     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003296986
                  INT       -0.0003296986     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000101698
                  INT        0.0000101698     RAT   1.0000000000
 IT   4  charge   DNS        0.0039463093
                  INT        0.0039463093     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007243541
                  INT       -0.0007243541     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000061651
                  INT        0.0000061651     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089826
                  INT       -0.0321089826     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000046757
                  INT       -0.0000046757     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000833
                  INT       -0.0000000833     RAT   0.9999999995
 IT   6  charge   DNS       -0.0432210972
                  INT       -0.0432210972     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000643143
                  INT       -0.0000643143     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000058443
                  INT        0.0000058443     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277925067
                  INT       -0.0277925067     RAT   1.0000000000
 IT   7  spin     DNS        0.0001864204
                  INT        0.0001864204     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000099256
                  INT       -0.0000099256     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068593437
                  INT       -0.0068593437     RAT   1.0000000000
 IT   8  spin     DNS        0.0008563585
                  INT        0.0008563585     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000197296
                  INT       -0.0000197296     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000011795
 <SCF>:     TOTDOSEF    33.5473114714  TOTDOSEFX   33.5473114714

 <CHRDNS>:  TOTNOS       9.0000011795  DQ           0.0000011795
 <CHRDNS>:  TOTDOS      33.5473114714  TOTDOSX     33.5473114714


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000118 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69790563


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.27 s     -0.00
  p    1.7453   1.5386    0.0002  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0019   0.0002  -0.00024 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0005   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0025   0.0001  -0.00023 -0.00000    -0.28 v+c   -0.28
 E_band         1.28330138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.18 s      0.06
  p    2.7675   0.6822   -0.0026   0.0001   0.00005 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0615  -0.0006   0.00273 -0.00005    -0.01 cor    0.06
  f    0.4107   0.0670    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  18.9627   3.9080   -0.0639  -0.0005   0.00272 -0.00005    -0.20 v+c   -0.14
 E_band         2.19481584 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.59 s      0.61
  p    2.6212   0.7461   -0.0019  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5886   -0.0585  -0.0061   0.00158  0.00010     0.05 cor    0.61
  f    0.3945   0.0638    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0602  -0.0062   0.00158  0.00009    -0.55 v+c    0.07
 E_band         2.84361091 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.63 s      2.36
  p    2.5798   0.7836   -0.0013  -0.0003   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6004   4.6030    0.0388  -0.0227  -0.00787  0.00023     0.18 cor    2.35
  f    0.3793   0.0609    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  22.7786   6.0818    0.0378  -0.0232  -0.00787  0.00023    -1.45 v+c    0.90
 E_band         3.48725972 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0003   0.0001  -0.00000 -0.00000     0.24 s      0.00
  p    1.7201   1.5402    0.0007   0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0015  -0.0002   0.00020  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum   4.2316   2.9978   -0.0009  -0.0002   0.00020  0.00000     0.25 v+c    0.25
 E_band         1.27712149 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0005  -0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    2.5837   0.7005    0.0015  -0.0001  -0.00004  0.00000     0.01 ns    -0.00
  d   14.1376   2.5945    0.0444   0.0000  -0.00195  0.00004     0.01 cor    0.00
  f    0.4123   0.0676   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  17.3702   3.9201    0.0460  -0.0002  -0.00196  0.00004     0.04 v+c    0.04
 E_band         2.18008164 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0005   0.0001  -0.00000 -0.00000     0.37 s     -0.45
  p    2.4589   0.7622    0.0013  -0.0000  -0.00004  0.00000     0.00 ns     0.00
  d   18.2760   3.5870    0.0587   0.0045  -0.00155 -0.00008    -0.04 cor   -0.45
  f    0.3957   0.0645   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  21.3655   5.0126    0.0601   0.0045  -0.00155 -0.00008     0.33 v+c   -0.12
 E_band         2.82658671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0004   0.0003  -0.00000 -0.00000     1.86 s     -2.99
  p    2.4312   0.7971    0.0007   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   20.7917   4.6056   -0.0137   0.0290   0.01093 -0.00033    -0.25 cor   -2.98
  f    0.3800   0.0616   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  23.8414   6.0932   -0.0129   0.0296   0.01093 -0.00033     1.61 v+c   -1.37
 E_band         3.47445722 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5473   9.0000             0.0008           -0.00002
 E_band         4.89134652 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232526295759     
 <SCF>:   QEL    21.908026757620885     
 <SCF>:   QEL    23.001415269038858     
 <SCF>:   QEL    24.081826358664120     
 <SCF>:   QEL    12.997753117622846     
 <SCF>:   QEL    21.920065002018394     
 <SCF>:   QEL    23.012569483745676     
 <SCF>:   QEL    24.093232114439733     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00142   0.00142   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843305

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  2.9481D-05     B =  6.8780D-06
     rms-error for type  2:  V =  3.7486D-05     B =  7.2830D-06
     rms-error for type  3:  V =  1.3554D-05     B =  3.2523D-05
     rms-error for type  4:  V =  1.4785D-05     B =  1.4671D-04
     rms-error for type  5:  V =  2.1346D-05     B =  1.4852D-05
     rms-error for type  6:  V =  2.6713D-05     B =  1.7920D-05
     rms-error for type  7:  V =  2.5064D-05     B =  2.5294D-05
     rms-error for type  8:  V =  9.7390D-06     B =  1.3276D-04
     iter.  58     average:  V =  3.7486D-05     B =  1.4671D-04

     execution time for last iteration        11.201 sec


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


 *******************************************************************************
  58 ERR 0.375E-04 0.147E-03 EF  0.69791 -0.00000 D  33.547 M   0.0008  -0.0000
     ETOT      -3090.29843305    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633083     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144387     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700160
          Ti     2  22   2  p  3/2     -31.277163     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379643     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695160
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040606     2     2    core     -
          V      3  23   2  s  1/2     -42.996151     2     4    core     -
          V      3  23   2  p  1/2     -36.120481
          V      3  23   2  p  3/2     -35.600190     6    10    core     -
          V      3  23   3  s  1/2      -3.941632     2    12    core     -
          V      3  23   3  p  1/2      -2.085071
          V      3  23   3  p  3/2      -2.023595     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209909     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054893     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743144
          Cr     4  24   2  p  3/2     -40.109549     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493939     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463436
          Cr     4  24   3  p  3/2      -2.386702     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760662     2     4    core     -
          Al     5  13   2  p  1/2      -4.003870
          Al     5  13   2  p  3/2      -3.971528     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639640     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151529     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707237
          Ti     6  22   2  p  3/2     -31.284244     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385022     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651880     6    18    core     -

          V      7  23   1  s  1/2    -392.046977     2     2    core     -
          V      7  23   2  s  1/2     -43.002700     2     4    core     -
          V      7  23   2  p  1/2     -36.127007
          V      7  23   2  p  3/2     -35.606717     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214131     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058881     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747150
          Cr     8  24   2  p  3/2     -40.113553     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497440     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466762
          Cr     8  24   3  p  3/2      -2.390004     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443683      -345272.815    -0.997
   1   1s1/2  1/2  -1   2    -109.39443398       345272.816     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583755       -23341.910    -1.000
   1   2s1/2  1/2  -1   2      -6.75583451        23341.909     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665585        -3545.028    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665467        -1181.784    -0.333
   1   2p1/2 -1/2   1   5      -3.99898709        -6007.011     0.333
   1   2p3/2  1/2  -2   6      -3.96665349         1181.568     0.333
   1   2p1/2  1/2   1   2      -3.99898827         6007.227    -0.333
   1   2p3/2  3/2  -2   2      -3.96665231         3545.028     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    -355.63308273     -1761354.889    -0.992
   2   1s1/2  1/2  -1   1    -355.63308316      1761354.887     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14439477      -154129.395    -0.999
   2   2s1/2  1/2  -1   2     -38.14437959       154129.480     0.999
                                                      0.085    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716900       -25846.250    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716508        -8615.620    -0.333
   2   2p1/2 -1/2   1   5     -31.70015783       -45067.535     0.332
   2   2p3/2  1/2  -2   2     -31.27716116         8615.218     0.333
   2   2p1/2  1/2   1   2     -31.70016167        45067.921    -0.332
   2   2p3/2  3/2  -2   2     -31.27715724        25846.265     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966450       -21234.216    -1.000
   2   3s1/2  1/2  -1   3      -3.37962198        21234.190     1.000
                                                     -0.026     0.000

   2   3p3/2 -3/2  -2  14      -1.64702228        -2969.382    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700860         -990.504    -0.332
   2   3p1/2 -1/2   1   5      -1.69515347        -5191.534     0.332
   2   3p3/2  1/2  -2   3      -1.64699493          989.083     0.334
   2   3p1/2  1/2   1   3      -1.69516719         5192.963    -0.334
   2   3p3/2  3/2  -2   3      -1.64698126         2969.374     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060668     -2023733.410    -0.991
   3   1s1/2  1/2  -1   1    -392.04060632      2023733.428     0.991
                                                      0.018    -0.000

   3   2s1/2 -1/2  -1   7     -42.99622848      -180157.532    -0.998
   3   2s1/2  1/2  -1   3     -42.99607306       180158.389     0.998
                                                      0.857    -0.000

   3   2p3/2 -3/2  -2   9     -35.60025118       -30275.984    -0.998
   3   2p3/2 -1/2  -2   3     -35.60021046       -10094.005    -0.333
   3   2p1/2 -1/2   1   5     -36.12046150       -53011.490     0.332
   3   2p3/2  1/2  -2   3     -35.60016974        10090.034     0.333
   3   2p1/2  1/2   1   3     -36.12050136        53015.313    -0.332
   3   2p3/2  3/2  -2   2     -35.60012903        30276.130     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94183332       -25397.348    -1.000
   3   3s1/2  1/2  -1   3      -3.94143068        25397.073     1.000
                                                     -0.275     0.000

   3   3p3/2 -3/2  -2  14      -2.02379185        -3601.507    -1.000
   3   3p3/2 -1/2  -2   4      -2.02366014        -1207.030    -0.328
   3   3p1/2 -1/2   1   5      -2.08500610        -6319.365     0.327
   3   3p3/2  1/2  -2   3      -2.02352900         1194.074     0.339
   3   3p1/2  1/2   1   3      -2.08513766         6332.385    -0.339
   3   3p3/2  3/2  -2   3      -2.02339841         3601.441     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:  0.00000105

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20991062     -2312160.449    -0.990
   4   1s1/2  1/2  -1   2    -430.20990648      2312160.563     0.990
                                                      0.113    -0.000

   4   2s1/2 -1/2  -1   7     -48.05524058      -209107.639    -0.998
   4   2s1/2  1/2  -1   3     -48.05454518       209111.509     0.998
                                                      3.869    -0.000

   4   2p3/2 -3/2  -2   9     -40.10982106       -35186.319    -0.998
   4   2p3/2 -1/2  -2   3     -40.10963931       -11737.350    -0.332
   4   2p1/2 -1/2   1   5     -40.74305499       -61875.161     0.331
   4   2p3/2  1/2  -2   3     -40.10945766        11720.435     0.333
   4   2p1/2  1/2   1   3     -40.74323262        61891.413    -0.332
   4   2p3/2  3/2  -2   3     -40.10927611        35186.973     0.998
                                                     -0.010    -0.000

   4   3s1/2 -1/2  -1  11      -4.49475545       -29945.157    -1.000
   4   3s1/2  1/2  -1   3      -4.49312202        29943.484     1.000
                                                     -1.673     0.000

   4   3p3/2 -3/2  -2  14      -2.38749550        -4285.794    -1.000
   4   3p3/2 -1/2  -2   4      -2.38695886        -1454.245    -0.315
   4   3p1/2 -1/2   1   5      -2.46317785        -7538.442     0.314
   4   3p3/2  1/2  -2   3      -2.38642970         1404.335     0.351
   4   3p1/2  1/2   1   3      -2.46370942         7588.729    -0.351
   4   3p3/2  3/2  -2   3      -2.38590772         4285.416     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.300
                                      (S)             2.310
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000176

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094272      -345273.805    -0.997
   5   1s1/2  1/2  -1   2    -109.40094458       345273.806     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066152       -23345.460    -1.000
   5   2s1/2  1/2  -1   2      -6.76066325        23345.462     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152724        -3545.878    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152788        -1181.901    -0.333
   5   2p1/2 -1/2   1   5      -4.00387047        -6008.604     0.333
   5   2p3/2  1/2  -2   2      -3.97152852         1182.018     0.333
   5   2p1/2  1/2   1   2      -4.00386983         6008.486    -0.333
   5   2p3/2  3/2  -2   2      -3.97152916         3545.879     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63964074     -1761354.412    -0.992
   6   1s1/2  1/2  -1   2    -355.63963958      1761354.418     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152755      -154129.158    -0.999
   6   2s1/2  1/2  -1   2     -38.15153015       154129.139     0.999
                                                     -0.020     0.000

   6   2p3/2 -3/2  -2  10     -31.28424295       -25846.106    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424347        -8615.342    -0.333
   6   2p1/2 -1/2   1   5     -31.70723754       -45067.479     0.332
   6   2p3/2  1/2  -2   2     -31.28424398         8615.394     0.333
   6   2p1/2  1/2   1   2     -31.70723705        45067.430    -0.332
   6   2p3/2  3/2  -2   2     -31.28424450        25846.103     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38501906       -21243.887    -1.000
   6   3s1/2  1/2  -1   3      -3.38502450        21243.905     1.000
                                                      0.019    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187783        -2971.601    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187921         -990.463    -0.333
   6   3p1/2 -1/2   1   5      -1.70008450        -5196.119     0.333
   6   3p3/2  1/2  -2   2      -1.65188059          990.606     0.333
   6   3p1/2  1/2   1   2      -1.70008309         5195.969    -0.333
   6   3p3/2  3/2  -2   2      -1.65188196         2971.607     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:  0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697772     -2023733.490    -0.991
   7   1s1/2  1/2  -1   1    -392.04697726      2023733.479     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00264009      -180158.327    -0.998
   7   2s1/2  1/2  -1   3     -43.00275898       180157.668     0.998
                                                     -0.660     0.000

   7   2p3/2 -3/2  -2   9     -35.60667028       -30276.075    -0.998
   7   2p3/2 -1/2  -2   3     -35.60670133       -10090.493    -0.333
   7   2p1/2 -1/2   1   5     -36.12702252       -53014.789     0.332
   7   2p3/2  1/2  -2   3     -35.60673238        10093.521     0.333
   7   2p1/2  1/2   1   3     -36.12699213        53011.874    -0.332
   7   2p3/2  3/2  -2   2     -35.60676344        30275.963     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94684935       -25404.507    -1.000
   7   3s1/2  1/2  -1   3      -3.94715635        25404.725     1.000
                                                      0.218    -0.000

   7   3p3/2 -3/2  -2  14      -2.02846508        -3603.244    -1.000
   7   3p3/2 -1/2  -2   3      -2.02856459        -1196.195    -0.338
   7   3p1/2 -1/2   1   5      -2.09017823        -6333.913     0.337
   7   3p3/2  1/2  -2   3      -2.02866442         1206.056     0.329
   7   3p1/2  1/2   1   3      -2.09007807         6324.000    -0.329
   7   3p3/2  3/2  -2   3      -2.02876458         3603.297     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.450
                                      (S)            -0.453
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000072

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21412883     -2312161.311    -0.990
   8   1s1/2  1/2  -1   2    -430.21413350      2312161.165     0.990
                                                     -0.145     0.000

   8   2s1/2 -1/2  -1   7     -48.05843538      -209112.397    -0.998
   8   2s1/2  1/2  -1   3     -48.05932663       209107.434     0.998
                                                     -4.963     0.000

   8   2p3/2 -3/2  -2   9     -40.11320365       -35187.148    -0.998
   8   2p3/2 -1/2  -2   3     -40.11343622       -11718.091    -0.334
   8   2p1/2 -1/2   1   5     -40.74726356       -61893.836     0.333
   8   2p3/2  1/2  -2   3     -40.11366896        11739.763     0.332
   8   2p1/2  1/2   1   3     -40.74703597        61873.015    -0.331
   8   2p3/2  3/2  -2   3     -40.11390186        35186.310     0.998
                                                      0.013     0.000

   8   3s1/2 -1/2  -1  11      -4.49639509       -29947.221    -1.000
   8   3s1/2  1/2  -1   3      -4.49848567        29949.386     1.000
                                                      2.165    -0.000

   8   3p3/2 -3/2  -2  14      -2.38898826        -4286.414    -1.000
   8   3p3/2 -1/2  -2   4      -2.38965351        -1398.192    -0.356
   8   3p1/2 -1/2   1   5      -2.46711357        -7597.061     0.356
   8   3p3/2  1/2  -2   4      -2.39033044         1462.052     0.309
   8   3p1/2  1/2   1   4      -2.46643352         7532.712    -0.309
   8   3p3/2  3/2  -2   3      -2.39101967         4286.903     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.930
                                      (S)            -2.943
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000212


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874798
                  INT       -0.0317874798     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000083619
                  INT       -0.0000083619     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002423
                  INT        0.0000002423     RAT   1.0000000001
 IT   2  charge   DNS       -0.0377005426
                  INT       -0.0377005426     RAT   1.0000000000
 IT   2  spin     DNS        0.0000200277
                  INT        0.0000200277     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000093166
                  INT       -0.0000093166     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169420640
                  INT       -0.0169420640     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003235012
                  INT       -0.0003235012     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000099371
                  INT        0.0000099371     RAT   1.0000000000
 IT   4  charge   DNS        0.0039463237
                  INT        0.0039463237     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007110433
                  INT       -0.0007110433     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000060450
                  INT        0.0000060450     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089935
                  INT       -0.0321089935     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000046236
                  INT       -0.0000046236     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000804
                  INT       -0.0000000804     RAT   1.0000000005
 IT   6  charge   DNS       -0.0432210517
                  INT       -0.0432210517     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000633404
                  INT       -0.0000633404     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000057159
                  INT        0.0000057159     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277924548
                  INT       -0.0277924548     RAT   1.0000000000
 IT   7  spin     DNS        0.0001835739
                  INT        0.0001835739     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000098218
                  INT       -0.0000098218     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068593643
                  INT       -0.0068593643     RAT   1.0000000000
 IT   8  spin     DNS        0.0008402295
                  INT        0.0008402295     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000193877
                  INT       -0.0000193877     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000108379
 <SCF>:     TOTDOSEF    33.5472547358  TOTDOSEFX   33.5472547358

 <CHRDNS>:  TOTNOS       9.0000108379  DQ           0.0000108379
 <CHRDNS>:  TOTDOS      33.5472547358  TOTDOSX     33.5472547358


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001084 els.
 E_F CORRECTION     -0.00000032
 NEW FERMI ENERGY    0.69790531


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.27 s     -0.00
  p    1.7453   1.5386    0.0002  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0019   0.0002  -0.00024 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0005   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0025   0.0001  -0.00023 -0.00000    -0.27 v+c   -0.27
 E_band         1.28330088 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.18 s      0.06
  p    2.7675   0.6822   -0.0026   0.0001   0.00004 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0605  -0.0006   0.00268 -0.00005    -0.01 cor    0.06
  f    0.4107   0.0670    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  18.9627   3.9080   -0.0628  -0.0005   0.00267 -0.00005    -0.19 v+c   -0.14
 E_band         2.19481494 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.58 s      0.60
  p    2.6211   0.7461   -0.0019  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5886   -0.0576  -0.0060   0.00156  0.00009     0.05 cor    0.60
  f    0.3945   0.0638    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  21.9172   5.0014   -0.0592  -0.0061   0.00156  0.00009    -0.54 v+c    0.06
 E_band         2.84360902 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.60 s      2.31
  p    2.5798   0.7836   -0.0013  -0.0003   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6004   4.6030    0.0378  -0.0223  -0.00770  0.00022     0.18 cor    2.30
  f    0.3793   0.0609    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  22.7785   6.0818    0.0368  -0.0228  -0.00771  0.00022    -1.42 v+c    0.88
 E_band         3.48725857 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0003   0.0001  -0.00000 -0.00000     0.24 s      0.00
  p    1.7201   1.5402    0.0007   0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9120   0.3504   -0.0015  -0.0002   0.00020  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum   4.2316   2.9978   -0.0009  -0.0002   0.00019  0.00000     0.24 v+c    0.24
 E_band         1.27711995 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0005  -0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    2.5837   0.7005    0.0015  -0.0001  -0.00004  0.00000     0.01 ns    -0.00
  d   14.1376   2.5945    0.0435   0.0000  -0.00192  0.00003     0.01 cor    0.00
  f    0.4123   0.0676   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  17.3701   3.9201    0.0451  -0.0002  -0.00192  0.00004     0.03 v+c    0.04
 E_band         2.18007989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0004   0.0001  -0.00000 -0.00000     0.36 s     -0.45
  p    2.4588   0.7622    0.0013  -0.0000  -0.00004  0.00000     0.00 ns     0.00
  d   18.2759   3.5870    0.0576   0.0045  -0.00151 -0.00008    -0.04 cor   -0.45
  f    0.3957   0.0645   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  21.3654   5.0126    0.0589   0.0044  -0.00151 -0.00008     0.33 v+c   -0.12
 E_band         2.82658599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0004   0.0003  -0.00000 -0.00000     1.83 s     -2.94
  p    2.4312   0.7971    0.0007   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   20.7918   4.6056   -0.0135   0.0284   0.01073 -0.00032    -0.24 cor   -2.93
  f    0.3800   0.0616   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  23.8414   6.0932   -0.0128   0.0290   0.01074 -0.00032     1.58 v+c   -1.35
 E_band         3.47445664 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5473   9.0000             0.0008           -0.00002
 E_band         4.89134428 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985234310654054     
 <SCF>:   QEL    21.908026076423841     
 <SCF>:   QEL    23.001414118888196     
 <SCF>:   QEL    24.081826647788002     
 <SCF>:   QEL    12.997750899665975     
 <SCF>:   QEL    21.920063424827653     
 <SCF>:   QEL    23.012571053673380     
 <SCF>:   QEL    24.093233361959488     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843306

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.4049D-05     B =  6.0021D-06
     rms-error for type  2:  V =  1.3511D-05     B =  6.1436D-06
     rms-error for type  3:  V =  7.1931D-06     B =  3.0399D-05
     rms-error for type  4:  V =  1.2542D-05     B =  1.3394D-04
     rms-error for type  5:  V =  2.0030D-05     B =  1.3418D-05
     rms-error for type  6:  V =  4.9347D-06     B =  1.8988D-05
     rms-error for type  7:  V =  3.3604D-06     B =  2.9994D-05
     rms-error for type  8:  V =  9.8823D-06     B =  1.3840D-04
     iter.  59     average:  V =  2.0030D-05     B =  1.3840D-04

     execution time for last iteration        11.204 sec


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


 *******************************************************************************
  59 ERR 0.200E-04 0.138E-03 EF  0.69791 -0.00000 D  33.547 M   0.0008  -0.0000
     ETOT      -3090.29843306    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394434     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633079     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144385     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700158
          Ti     2  22   2  p  3/2     -31.277161     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379643     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695160
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040603     2     2    core     -
          V      3  23   2  s  1/2     -42.996149     2     4    core     -
          V      3  23   2  p  1/2     -36.120480
          V      3  23   2  p  3/2     -35.600188     6    10    core     -
          V      3  23   3  s  1/2      -3.941632     2    12    core     -
          V      3  23   3  p  1/2      -2.085071
          V      3  23   3  p  3/2      -2.023595     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209901     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054890     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743140
          Cr     4  24   2  p  3/2     -40.109545     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493939     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463436
          Cr     4  24   3  p  3/2      -2.386702     6    18    core     -

          Al     5  13   1  s  1/2    -109.400943     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003870
          Al     5  13   2  p  3/2      -3.971528     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639636     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151527     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707236
          Ti     6  22   2  p  3/2     -31.284242     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385022     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651880     6    18    core     -

          V      7  23   1  s  1/2    -392.046974     2     2    core     -
          V      7  23   2  s  1/2     -43.002698     2     4    core     -
          V      7  23   2  p  1/2     -36.127006
          V      7  23   2  p  3/2     -35.606715     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214124     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058878     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747146
          Cr     8  24   2  p  3/2     -40.113549     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497441     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466762
          Cr     8  24   3  p  3/2      -2.390004     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443580      -345272.813    -0.997
   1   1s1/2  1/2  -1   2    -109.39443294       345272.814     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583770       -23341.910    -1.000
   1   2s1/2  1/2  -1   2      -6.75583464        23341.909     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665598        -3545.028    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665480        -1181.785    -0.333
   1   2p1/2 -1/2   1   5      -3.99898722        -6007.010     0.333
   1   2p3/2  1/2  -2   2      -3.96665361         1181.567     0.333
   1   2p1/2  1/2   1   2      -3.99898840         6007.228    -0.333
   1   2p3/2  3/2  -2   2      -3.96665243         3545.028     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    -355.63307867     -1761354.886    -0.992
   2   1s1/2  1/2  -1   1    -355.63307910      1761354.883     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14439316      -154129.390    -0.999
   2   2s1/2  1/2  -1   2     -38.14437781       154129.476     0.999
                                                      0.086    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716710       -25846.249    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716314        -8615.621    -0.333
   2   2p1/2 -1/2   1   5     -31.70015583       -45067.531     0.332
   2   2p3/2  1/2  -2   2     -31.27715918         8615.216     0.333
   2   2p1/2  1/2   1   2     -31.70015971        45067.921    -0.332
   2   2p3/2  3/2  -2   2     -31.27715522        25846.264     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966482       -21234.215    -1.000
   2   3s1/2  1/2  -1   3      -3.37962181        21234.189     1.000
                                                     -0.026     0.000

   2   3p3/2 -3/2  -2  14      -1.64702262        -2969.382    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700877         -990.512    -0.332
   2   3p1/2 -1/2   1   5      -1.69515347        -5191.525     0.332
   2   3p3/2  1/2  -2   3      -1.64699494          989.075     0.334
   2   3p1/2  1/2   1   3      -1.69516736         5192.971    -0.334
   2   3p3/2  3/2  -2   3      -1.64698111         2969.374     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060289     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.04060253      2023733.425     0.991
                                                      0.018    -0.000

   3   2s1/2 -1/2  -1   7     -42.99622501      -180157.537    -0.998
   3   2s1/2  1/2  -1   3     -42.99607333       180158.374     0.998
                                                      0.837    -0.000

   3   2p3/2 -3/2  -2   9     -35.60024786       -30275.985    -0.998
   3   2p3/2 -1/2  -2   3     -35.60020811       -10093.957    -0.333
   3   2p1/2 -1/2   1   5     -36.12046010       -53011.534     0.332
   3   2p3/2  1/2  -2   3     -35.60016838        10090.082     0.333
   3   2p1/2  1/2   1   3     -36.12049901        53015.266    -0.332
   3   2p3/2  3/2  -2   2     -35.60012864        30276.127     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94182864       -25397.343    -1.000
   3   3s1/2  1/2  -1   3      -3.94143569        25397.075     1.000
                                                     -0.268     0.000

   3   3p3/2 -3/2  -2  14      -2.02378729        -3601.506    -1.000
   3   3p3/2 -1/2  -2   4      -2.02365876        -1206.871    -0.328
   3   3p1/2 -1/2   1   5      -2.08500782        -6319.524     0.327
   3   3p3/2  1/2  -2   3      -2.02353077         1194.227     0.339
   3   3p1/2  1/2   1   3      -2.08513621         6332.231    -0.339
   3   3p3/2  3/2  -2   3      -2.02340330         3601.442     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.583
                                      (S)             0.586
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000103

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20990319     -2312160.444    -0.990
   4   1s1/2  1/2  -1   2    -430.20989910      2312160.556     0.990
                                                      0.112    -0.000

   4   2s1/2 -1/2  -1   7     -48.05523228      -209107.658    -0.998
   4   2s1/2  1/2  -1   3     -48.05454706       209111.470     0.998
                                                      3.813    -0.000

   4   2p3/2 -3/2  -2   9     -40.10981334       -35186.322    -0.998
   4   2p3/2 -1/2  -2   3     -40.10963425       -11737.225    -0.332
   4   2p1/2 -1/2   1   5     -40.74305251       -61875.277     0.331
   4   2p3/2  1/2  -2   3     -40.10945526        11720.558     0.333
   4   2p1/2  1/2   1   3     -40.74322755        61891.290    -0.332
   4   2p3/2  3/2  -2   3     -40.10927637        35186.966     0.998
                                                     -0.010    -0.000

   4   3s1/2 -1/2  -1  11      -4.49474365       -29945.143    -1.000
   4   3s1/2  1/2  -1   3      -4.49313414        29943.495     1.000
                                                     -1.648     0.000

   4   3p3/2 -3/2  -2  14      -2.38748402        -4285.791    -1.000
   4   3p3/2 -1/2  -2   4      -2.38695535        -1453.858    -0.315
   4   3p1/2 -1/2   1   5      -2.46318167        -7538.831     0.315
   4   3p3/2  1/2  -2   3      -2.38643393         1404.679     0.351
   4   3p1/2  1/2   1   3      -2.46370546         7588.382    -0.351
   4   3p3/2  3/2  -2   3      -2.38591949         4285.418     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.266
                                      (S)             2.276
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000173

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094187      -345273.803    -0.997
   5   1s1/2  1/2  -1   2    -109.40094366       345273.804     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066169       -23345.460    -1.000
   5   2s1/2  1/2  -1   2      -6.76066335        23345.462     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152741        -3545.878    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152802        -1181.903    -0.333
   5   2p1/2 -1/2   1   5      -4.00387058        -6008.601     0.333
   5   2p3/2  1/2  -2   2      -3.97152864         1182.016     0.333
   5   2p1/2  1/2   1   2      -4.00386997         6008.488    -0.333
   5   2p3/2  3/2  -2   2      -3.97152925         3545.879     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63963698     -1761354.409    -0.992
   6   1s1/2  1/2  -1   2    -355.63963586      1761354.415     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152646      -154129.152    -0.999
   6   2s1/2  1/2  -1   2     -38.15152844       154129.136     0.999
                                                     -0.016     0.000

   6   2p3/2 -3/2  -2  10     -31.28424153       -25846.105    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424189        -8615.350    -0.333
   6   2p1/2 -1/2   1   6     -31.70723578       -45067.469     0.332
   6   2p3/2  1/2  -2   2     -31.28424224         8615.386     0.333
   6   2p1/2  1/2   1   3     -31.70723545        45067.436    -0.332
   6   2p3/2  3/2  -2   2     -31.28424259        25846.102     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502010       -21243.886    -1.000
   6   3s1/2  1/2  -1   2      -3.38502372        21243.904     1.000
                                                      0.018    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187887        -2971.601    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187965         -990.494    -0.333
   6   3p1/2 -1/2   1   5      -1.70008433        -5196.088     0.333
   6   3p3/2  1/2  -2   2      -1.65188042          990.575     0.333
   6   3p1/2  1/2   1   2      -1.70008352         5196.000    -0.333
   6   3p3/2  3/2  -2   2      -1.65188120         2971.607     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:  0.00000020

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697401     -2023733.487    -0.991
   7   1s1/2  1/2  -1   1    -392.04697353      2023733.475     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00263757      -180158.328    -0.998
   7   2s1/2  1/2  -1   3     -43.00275851       180157.657     0.998
                                                     -0.671     0.000

   7   2p3/2 -3/2  -2   9     -35.60666772       -30276.075    -0.998
   7   2p3/2 -1/2  -2   3     -35.60669931       -10090.466    -0.333
   7   2p1/2 -1/2   1   5     -36.12702101       -53014.812     0.332
   7   2p3/2  1/2  -2   3     -35.60673089        10093.547     0.333
   7   2p1/2  1/2   1   3     -36.12699009        53011.847    -0.332
   7   2p3/2  3/2  -2   2     -35.60676248        30275.961     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94684682       -25404.504    -1.000
   7   3s1/2  1/2  -1   3      -3.94715916        25404.726     1.000
                                                      0.222    -0.000

   7   3p3/2 -3/2  -2  14      -2.02846261        -3603.243    -1.000
   7   3p3/2 -1/2  -2   3      -2.02856385        -1196.110    -0.338
   7   3p1/2 -1/2   1   5      -2.09017925        -6333.998     0.337
   7   3p3/2  1/2  -2   3      -2.02866541         1206.143     0.329
   7   3p1/2  1/2   1   3      -2.09007734         6323.912    -0.329
   7   3p3/2  3/2  -2   3      -2.02876732         3603.297     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.458
                                      (S)            -0.461
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000073

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21412135     -2312161.304    -0.990
   8   1s1/2  1/2  -1   2    -430.21412596      2312161.160     0.990
                                                     -0.144     0.000

   8   2s1/2 -1/2  -1   7     -48.05843693      -209112.360    -0.998
   8   2s1/2  1/2  -1   3     -48.05931872       209107.450     0.998
                                                     -4.910     0.000

   8   2p3/2 -3/2  -2   9     -40.11320364       -35187.141    -0.998
   8   2p3/2 -1/2  -2   3     -40.11343375       -11718.205    -0.334
   8   2p1/2 -1/2   1   5     -40.74725859       -61893.722     0.333
   8   2p3/2  1/2  -2   3     -40.11366402        11739.647     0.332
   8   2p1/2  1/2   1   3     -40.74703342        61873.122    -0.331
   8   2p3/2  3/2  -2   3     -40.11389445        35186.312     0.998
                                                      0.013     0.000

   8   3s1/2 -1/2  -1  11      -4.49640637       -29947.231    -1.000
   8   3s1/2  1/2  -1   3      -4.49847476        29949.373     1.000
                                                      2.142    -0.000

   8   3p3/2 -3/2  -2  14      -2.38899921        -4286.416    -1.000
   8   3p3/2 -1/2  -2   4      -2.38965752        -1398.505    -0.356
   8   3p1/2 -1/2   1   5      -2.46710987        -7596.745     0.356
   8   3p3/2  1/2  -2   4      -2.39032726         1461.686     0.310
   8   3p1/2  1/2   1   4      -2.46643704         7533.080    -0.309
   8   3p3/2  3/2  -2   3      -2.39100906         4286.900     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.899
                                      (S)            -2.912
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000209


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874597
                  INT       -0.0317874597     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000083613
                  INT       -0.0000083613     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002453
                  INT        0.0000002453     RAT   1.0000000002
 IT   2  charge   DNS       -0.0377006084
                  INT       -0.0377006084     RAT   1.0000000000
 IT   2  spin     DNS        0.0000197172
                  INT        0.0000197172     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000092628
                  INT       -0.0000092628     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169421266
                  INT       -0.0169421266     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003189787
                  INT       -0.0003189787     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000097055
                  INT        0.0000097055     RAT   1.0000000000
 IT   4  charge   DNS        0.0039464229
                  INT        0.0039464229     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007028018
                  INT       -0.0007028018     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000059343
                  INT        0.0000059343     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089783
                  INT       -0.0321089783     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000046285
                  INT       -0.0000046285     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000759
                  INT       -0.0000000759     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432210733
                  INT       -0.0432210733     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000631127
                  INT       -0.0000631127     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000056210
                  INT        0.0000056210     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277924767
                  INT       -0.0277924767     RAT   1.0000000000
 IT   7  spin     DNS        0.0001826269
                  INT        0.0001826269     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000098613
                  INT       -0.0000098613     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068593229
                  INT       -0.0068593229     RAT   1.0000000000
 IT   8  spin     DNS        0.0008296592
                  INT        0.0008296592     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000192162
                  INT       -0.0000192162     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000050462
 <SCF>:     TOTDOSEF    33.5473260756  TOTDOSEFX   33.5473260756

 <CHRDNS>:  TOTNOS       9.0000050462  DQ           0.0000050462
 <CHRDNS>:  TOTDOS      33.5473260756  TOTDOSX     33.5473260756


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000505 els.
 E_F CORRECTION     -0.00000015
 NEW FERMI ENERGY    0.69790516


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.27 s     -0.00
  p    1.7453   1.5386    0.0002  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0018   0.0002  -0.00024 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0005   0.0001  -0.00006  0.00000   -0.00
 sum   4.0823   2.9852    0.0024   0.0001  -0.00023 -0.00000    -0.27 v+c   -0.27
 E_band         1.28330046 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.18 s      0.06
  p    2.7675   0.6822   -0.0026   0.0001   0.00004 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0599  -0.0006   0.00265 -0.00005    -0.01 cor    0.06
  f    0.4107   0.0670    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  18.9628   3.9080   -0.0623  -0.0005   0.00264 -0.00005    -0.20 v+c   -0.14
 E_band         2.19481461 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.57 s      0.59
  p    2.6212   0.7461   -0.0020  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5886   -0.0571  -0.0059   0.00156  0.00009     0.05 cor    0.58
  f    0.3945   0.0638    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0589  -0.0060   0.00156  0.00009    -0.53 v+c    0.06
 E_band         2.84360860 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.58 s      2.28
  p    2.5798   0.7836   -0.0013  -0.0003   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6004   4.6030    0.0371  -0.0220  -0.00759  0.00022     0.17 cor    2.27
  f    0.3793   0.0609    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  22.7786   6.0818    0.0360  -0.0225  -0.00759  0.00022    -1.40 v+c    0.86
 E_band         3.48725813 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0003   0.0001  -0.00000 -0.00000     0.23 s      0.00
  p    1.7201   1.5402    0.0006   0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0014  -0.0002   0.00019  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum   4.2316   2.9978   -0.0009  -0.0002   0.00019  0.00000     0.24 v+c    0.24
 E_band         1.27711955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0005  -0.0000  -0.00000 -0.00000     0.01 s      0.01
  p    2.5837   0.7005    0.0014  -0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d   14.1376   2.5945    0.0428   0.0000  -0.00189  0.00003     0.01 cor    0.01
  f    0.4123   0.0676   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  17.3702   3.9201    0.0443  -0.0002  -0.00190  0.00004     0.03 v+c    0.04
 E_band         2.18007965 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0004   0.0001  -0.00000 -0.00000     0.36 s     -0.46
  p    2.4589   0.7622    0.0012  -0.0000  -0.00004  0.00000     0.00 ns     0.00
  d   18.2759   3.5870    0.0568   0.0045  -0.00147 -0.00008    -0.04 cor   -0.46
  f    0.3957   0.0645   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  21.3654   5.0126    0.0580   0.0045  -0.00147 -0.00008     0.33 v+c   -0.13
 E_band         2.82658523 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0004   0.0003  -0.00000 -0.00000     1.81 s     -2.91
  p    2.4312   0.7971    0.0006   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   20.7918   4.6056   -0.0134   0.0281   0.01062 -0.00032    -0.24 cor   -2.90
  f    0.3800   0.0616   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  23.8415   6.0932   -0.0128   0.0287   0.01062 -0.00032     1.56 v+c   -1.33
 E_band         3.47445610 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5473   9.0000             0.0008           -0.00002
 E_band         4.89134340 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985234212981586     
 <SCF>:   QEL    21.908026329354360     
 <SCF>:   QEL    23.001414411679200     
 <SCF>:   QEL    24.081826499061162     
 <SCF>:   QEL    12.997750883128457     
 <SCF>:   QEL    21.920063818268360     
 <SCF>:   QEL    23.012570743727309     
 <SCF>:   QEL    24.093233008047466     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843306

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.3610D-05     B =  6.1811D-06
     rms-error for type  2:  V =  1.7036D-05     B =  6.7619D-06
     rms-error for type  3:  V =  4.1235D-06     B =  2.3418D-05
     rms-error for type  4:  V =  1.7698D-05     B =  1.2860D-04
     rms-error for type  5:  V =  1.5226D-05     B =  1.3488D-05
     rms-error for type  6:  V =  8.8696D-06     B =  2.2434D-05
     rms-error for type  7:  V =  2.4344D-06     B =  4.0378D-05
     rms-error for type  8:  V =  4.5944D-06     B =  1.3949D-04
     iter.  60     average:  V =  1.7698D-05     B =  1.3949D-04

     execution time for last iteration        11.203 sec


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


 *******************************************************************************
  60 ERR 0.177E-04 0.139E-03 EF  0.69791 -0.00000 D  33.547 M   0.0008  -0.0000
     ETOT      -3090.29843306    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394434     2     2    core     -
          Al     1  13   2  s  1/2      -6.755837     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966655     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633083     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144388     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700160
          Ti     2  22   2  p  3/2     -31.277164     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040604     2     2    core     -
          V      3  23   2  s  1/2     -42.996150     2     4    core     -
          V      3  23   2  p  1/2     -36.120480
          V      3  23   2  p  3/2     -35.600189     6    10    core     -
          V      3  23   3  s  1/2      -3.941632     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209902     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054889     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743140
          Cr     4  24   2  p  3/2     -40.109545     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493939     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463437
          Cr     4  24   3  p  3/2      -2.386702     6    18    core     -

          Al     5  13   1  s  1/2    -109.400942     2     2    core     -
          Al     5  13   2  s  1/2      -6.760662     2     4    core     -
          Al     5  13   2  p  1/2      -4.003870
          Al     5  13   2  p  3/2      -3.971528     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639639     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151529     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707237
          Ti     6  22   2  p  3/2     -31.284244     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385022     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651880     6    18    core     -

          V      7  23   1  s  1/2    -392.046974     2     2    core     -
          V      7  23   2  s  1/2     -43.002698     2     4    core     -
          V      7  23   2  p  1/2     -36.127005
          V      7  23   2  p  3/2     -35.606715     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214125     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058878     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747146
          Cr     8  24   2  p  3/2     -40.113549     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497441     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466762
          Cr     8  24   3  p  3/2      -2.390004     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443551      -345272.811    -0.997
   1   1s1/2  1/2  -1   2    -109.39443268       345272.812     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583817       -23341.911    -1.000
   1   2s1/2  1/2  -1   2      -6.75583514        23341.909     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665647        -3545.028    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665530        -1181.784    -0.333
   1   2p1/2 -1/2   1   5      -3.99898773        -6007.012     0.333
   1   2p3/2  1/2  -2   6      -3.96665413         1181.569     0.333
   1   2p1/2  1/2   1   2      -3.99898890         6007.227    -0.333
   1   2p3/2  3/2  -2   2      -3.96665295         3545.028     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    -355.63308259     -1761354.888    -0.992
   2   1s1/2  1/2  -1   1    -355.63308302      1761354.885     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14439534      -154129.393    -0.999
   2   2s1/2  1/2  -1   2     -38.14438005       154129.479     0.999
                                                      0.086    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716949       -25846.250    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716554        -8615.621    -0.333
   2   2p1/2 -1/2   1   5     -31.70015826       -45067.533     0.332
   2   2p3/2  1/2  -2   2     -31.27716159         8615.217     0.333
   2   2p1/2  1/2   1   2     -31.70016212        45067.922    -0.332
   2   2p3/2  3/2  -2   2     -31.27715764        25846.264     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966543       -21234.218    -1.000
   2   3s1/2  1/2  -1   3      -3.37962255        21234.192     1.000
                                                     -0.026     0.000

   2   3p3/2 -3/2  -2  14      -1.64702314        -2969.383    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700933         -990.511    -0.332
   2   3p1/2 -1/2   1   5      -1.69515408        -5191.528     0.332
   2   3p3/2  1/2  -2   3      -1.64699553          989.077     0.334
   2   3p1/2  1/2   1   3      -1.69516793         5192.970    -0.334
   2   3p3/2  3/2  -2   3      -1.64698173         2969.375     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060424     -2023733.409    -0.991
   3   1s1/2  1/2  -1   1    -392.04060387      2023733.426     0.991
                                                      0.018    -0.000

   3   2s1/2 -1/2  -1   7     -42.99622381      -180157.547    -0.998
   3   2s1/2  1/2  -1   3     -42.99607525       180158.366     0.998
                                                      0.819    -0.000

   3   2p3/2 -3/2  -2   9     -35.60024710       -30275.987    -0.998
   3   2p3/2 -1/2  -2   3     -35.60020817       -10093.917    -0.333
   3   2p1/2 -1/2   1   5     -36.12046097       -53011.573     0.332
   3   2p3/2  1/2  -2   3     -35.60016925        10090.122     0.333
   3   2p1/2  1/2   1   3     -36.12049908        53015.228    -0.332
   3   2p3/2  3/2  -2   2     -35.60013033        30276.126     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94182487       -25397.341    -1.000
   3   3s1/2  1/2  -1   3      -3.94144002        25397.078     1.000
                                                     -0.263     0.000

   3   3p3/2 -3/2  -2  14      -2.02378360        -3601.505    -1.000
   3   3p3/2 -1/2  -2   4      -2.02365773        -1206.738    -0.328
   3   3p1/2 -1/2   1   5      -2.08500939        -6319.658     0.328
   3   3p3/2  1/2  -2   3      -2.02353238         1194.355     0.339
   3   3p1/2  1/2   1   3      -2.08513514         6332.102    -0.338
   3   3p3/2  3/2  -2   3      -2.02340753         3601.442     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.571
                                      (S)             0.574
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000101

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20990429     -2312160.448    -0.990
   4   1s1/2  1/2  -1   2    -430.20990026      2312160.558     0.990
                                                      0.110    -0.000

   4   2s1/2 -1/2  -1   7     -48.05522653      -209107.689    -0.998
   4   2s1/2  1/2  -1   3     -48.05455244       209111.440     0.998
                                                      3.751    -0.000

   4   2p3/2 -3/2  -2   9     -40.10980889       -35186.328    -0.998
   4   2p3/2 -1/2  -2   3     -40.10963271       -11737.090    -0.332
   4   2p1/2 -1/2   1   5     -40.74305385       -61875.408     0.331
   4   2p3/2  1/2  -2   3     -40.10945663        11720.693     0.333
   4   2p1/2  1/2   1   3     -40.74322604        61891.161    -0.332
   4   2p3/2  3/2  -2   3     -40.10928064        35186.961     0.998
                                                     -0.010    -0.000

   4   3s1/2 -1/2  -1  11      -4.49473077       -29945.130    -1.000
   4   3s1/2  1/2  -1   3      -4.49314751        29943.507     1.000
                                                     -1.623     0.000

   4   3p3/2 -3/2  -2  14      -2.38747149        -4285.788    -1.000
   4   3p3/2 -1/2  -2   4      -2.38695156        -1453.432    -0.315
   4   3p1/2 -1/2   1   5      -2.46318596        -7539.260     0.315
   4   3p3/2  1/2  -2   3      -2.38643867         1405.057     0.351
   4   3p1/2  1/2   1   3      -2.46370120         7588.001    -0.351
   4   3p3/2  3/2  -2   3      -2.38593252         4285.421     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.228
                                      (S)             2.238
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000170

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094079      -345273.801    -0.997
   5   1s1/2  1/2  -1   2    -109.40094255       345273.802     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066168       -23345.461    -1.000
   5   2s1/2  1/2  -1   2      -6.76066331        23345.463     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152740        -3545.878    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152800        -1181.904    -0.333
   5   2p1/2 -1/2   1   5      -4.00387055        -6008.600     0.333
   5   2p3/2  1/2  -2   2      -3.97152861         1182.015     0.333
   5   2p1/2  1/2   1   2      -4.00386995         6008.489    -0.333
   5   2p3/2  3/2  -2   2      -3.97152921         3545.879     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63963944     -1761354.410    -0.992
   6   1s1/2  1/2  -1   2    -355.63963833      1761354.416     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152796      -154129.153    -0.999
   6   2s1/2  1/2  -1   2     -38.15152967       154129.138     0.999
                                                     -0.015     0.000

   6   2p3/2 -3/2  -2  10     -31.28424312       -25846.105    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424341        -8615.353    -0.333
   6   2p1/2 -1/2   1   5     -31.70723725       -45067.467     0.332
   6   2p3/2  1/2  -2   2     -31.28424370         8615.383     0.333
   6   2p1/2  1/2   1   2     -31.70723698        45067.440    -0.332
   6   2p3/2  3/2  -2   1     -31.28424399        25846.103     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502097       -21243.889    -1.000
   6   3s1/2  1/2  -1   2      -3.38502385        21243.906     1.000
                                                      0.018    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187966        -2971.601    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188020         -990.506    -0.333
   6   3p1/2 -1/2   1   5      -1.70008466        -5196.076     0.333
   6   3p3/2  1/2  -2   2      -1.65188074          990.563     0.333
   6   3p1/2  1/2   1   2      -1.70008408         5196.014    -0.333
   6   3p3/2  3/2  -2   2      -1.65188128         2971.607     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:  0.00000020

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697437     -2023733.488    -0.991
   7   1s1/2  1/2  -1   1    -392.04697388      2023733.476     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00263715      -180158.329    -0.998
   7   2s1/2  1/2  -1   3     -43.00275848       180157.656     0.998
                                                     -0.673     0.000

   7   2p3/2 -3/2  -2   9     -35.60666740       -30276.075    -0.998
   7   2p3/2 -1/2  -2   3     -35.60669909       -10090.461    -0.333
   7   2p1/2 -1/2   1   5     -36.12702089       -53014.817     0.332
   7   2p3/2  1/2  -2   3     -35.60673078        10093.552     0.333
   7   2p1/2  1/2   1   3     -36.12698988        53011.843    -0.332
   7   2p3/2  3/2  -2   2     -35.60676247        30275.961     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94684647       -25404.503    -1.000
   7   3s1/2  1/2  -1   3      -3.94715984        25404.726     1.000
                                                      0.223    -0.000

   7   3p3/2 -3/2  -2  14      -2.02846228        -3603.243    -1.000
   7   3p3/2 -1/2  -2   3      -2.02856385        -1196.093    -0.338
   7   3p1/2 -1/2   1   5      -2.09017959        -6334.014     0.337
   7   3p3/2  1/2  -2   3      -2.02866575         1206.160     0.329
   7   3p1/2  1/2   1   3      -2.09007735         6323.895    -0.329
   7   3p3/2  3/2  -2   3      -2.02876800         3603.297     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.460
                                      (S)            -0.462
  *********************************************************


          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    -430.21412250     -2312161.306    -0.990
   8   1s1/2  1/2  -1   2    -430.21412704      2312161.164     0.990
                                                     -0.142     0.000

   8   2s1/2 -1/2  -1   7     -48.05844292      -209112.326    -0.998
   8   2s1/2  1/2  -1   3     -48.05931252       209107.484     0.998
                                                     -4.842     0.000

   8   2p3/2 -3/2  -2   9     -40.11320841       -35187.136    -0.998
   8   2p3/2 -1/2  -2   3     -40.11343533       -11718.353    -0.334
   8   2p1/2 -1/2   1   5     -40.74725702       -61893.581     0.333
   8   2p3/2  1/2  -2   3     -40.11366241        11739.498     0.332
   8   2p1/2  1/2   1   3     -40.74703497        61873.265    -0.331
   8   2p3/2  3/2  -2   3     -40.11388965        35186.318     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.49642093       -29947.247    -1.000
   8   3s1/2  1/2  -1   3      -4.49846082        29949.358     1.000
                                                      2.111    -0.000

   8   3p3/2 -3/2  -2  14      -2.38901333        -4286.420    -1.000
   8   3p3/2 -1/2  -2   4      -2.38966274        -1398.907    -0.356
   8   3p1/2 -1/2   1   5      -2.46710522        -7596.340     0.356
   8   3p3/2  1/2  -2   4      -2.39032328         1461.218     0.310
   8   3p1/2  1/2   1   4      -2.46644164         7533.551    -0.310
   8   3p3/2  3/2  -2   3      -2.39099553         4286.897     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.860
                                      (S)            -2.873
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000207


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874618
                  INT       -0.0317874618     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000083067
                  INT       -0.0000083067     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002455
                  INT        0.0000002455     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377005907
                  INT       -0.0377005907     RAT   1.0000000000
 IT   2  spin     DNS        0.0000194576
                  INT        0.0000194576     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000091671
                  INT       -0.0000091671     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169421243
                  INT       -0.0169421243     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003140628
                  INT       -0.0003140628     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000095024
                  INT        0.0000095024     RAT   1.0000000000
 IT   4  charge   DNS        0.0039464821
                  INT        0.0039464821     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006927018
                  INT       -0.0006927018     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000058304
                  INT        0.0000058304     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089749
                  INT       -0.0321089749     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000045991
                  INT       -0.0000045991     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000728
                  INT       -0.0000000728     RAT   0.9999999991
 IT   6  charge   DNS       -0.0432210709
                  INT       -0.0432210709     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000624931
                  INT       -0.0000624931     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000055201
                  INT        0.0000055201     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277924784
                  INT       -0.0277924784     RAT   1.0000000000
 IT   7  spin     DNS        0.0001807086
                  INT        0.0001807086     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000098129
                  INT       -0.0000098129     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068593204
                  INT       -0.0068593204     RAT   1.0000000000
 IT   8  spin     DNS        0.0008172615
                  INT        0.0008172615     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000189703
                  INT       -0.0000189703     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000052562
 <SCF>:     TOTDOSEF    33.5473423839  TOTDOSEFX   33.5473423839

 <CHRDNS>:  TOTNOS       9.0000052562  DQ           0.0000052562
 <CHRDNS>:  TOTDOS      33.5473423839  TOTDOSX     33.5473423839


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000526 els.
 E_F CORRECTION     -0.00000016
 NEW FERMI ENERGY    0.69790500


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.27 s     -0.00
  p    1.7453   1.5386    0.0002  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0018   0.0002  -0.00023 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum   4.0823   2.9852    0.0024   0.0001  -0.00023 -0.00000    -0.27 v+c   -0.27
 E_band         1.28330012 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.18 s      0.06
  p    2.7675   0.6822   -0.0026   0.0001   0.00004 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0592  -0.0006   0.00261 -0.00005    -0.01 cor    0.06
  f    0.4107   0.0670    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  18.9628   3.9080   -0.0616  -0.0005   0.00260 -0.00005    -0.20 v+c   -0.14
 E_band         2.19481407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.56 s      0.57
  p    2.6212   0.7461   -0.0020  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5886   -0.0565  -0.0058   0.00154  0.00009     0.04 cor    0.57
  f    0.3945   0.0638    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0582  -0.0059   0.00154  0.00009    -0.52 v+c    0.05
 E_band         2.84360809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.55 s      2.24
  p    2.5798   0.7836   -0.0014  -0.0003   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6005   4.6030    0.0363  -0.0216  -0.00746  0.00022     0.17 cor    2.23
  f    0.3793   0.0609    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  22.7786   6.0818    0.0352  -0.0221  -0.00746  0.00021    -1.38 v+c    0.85
 E_band         3.48725768 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0003   0.0001  -0.00000 -0.00000     0.23 s      0.00
  p    1.7201   1.5402    0.0006   0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9120   0.3504   -0.0014  -0.0002   0.00019  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum   4.2316   2.9978   -0.0009  -0.0002   0.00018  0.00000     0.23 v+c    0.23
 E_band         1.27711898 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0005  -0.0000  -0.00000 -0.00000     0.01 s      0.01
  p    2.5837   0.7005    0.0014  -0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d   14.1376   2.5945    0.0421  -0.0000  -0.00187  0.00003     0.01 cor    0.01
  f    0.4123   0.0676   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  17.3702   3.9201    0.0435  -0.0002  -0.00187  0.00004     0.03 v+c    0.03
 E_band         2.18007907 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0004   0.0001  -0.00000 -0.00000     0.36 s     -0.46
  p    2.4589   0.7622    0.0012  -0.0000  -0.00004  0.00000     0.00 ns     0.00
  d   18.2759   3.5870    0.0559   0.0045  -0.00143 -0.00008    -0.04 cor   -0.46
  f    0.3957   0.0645   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  21.3654   5.0126    0.0571   0.0045  -0.00144 -0.00008     0.33 v+c   -0.13
 E_band         2.82658463 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0004   0.0003  -0.00000 -0.00000     1.78 s     -2.87
  p    2.4312   0.7971    0.0006   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   20.7919   4.6056   -0.0133   0.0277   0.01047 -0.00032    -0.24 cor   -2.86
  f    0.3800   0.0616   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  23.8415   6.0932   -0.0127   0.0283   0.01048 -0.00032     1.54 v+c   -1.32
 E_band         3.47445566 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5473   9.0000             0.0009           -0.00002
 E_band         4.89134239 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985234616906210     
 <SCF>:   QEL    21.908025829184094     
 <SCF>:   QEL    23.001414602023520     
 <SCF>:   QEL    24.081826681406834     
 <SCF>:   QEL    12.997750427333301     
 <SCF>:   QEL    21.920063466155316     
 <SCF>:   QEL    23.012571002768112     
 <SCF>:   QEL    24.093233076756167     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843306

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  2.0860D-05     B =  6.1065D-06
     rms-error for type  2:  V =  4.8371D-06     B =  7.3446D-06
     rms-error for type  3:  V =  4.2182D-06     B =  1.9860D-05
     rms-error for type  4:  V =  1.6997D-05     B =  1.2138D-04
     rms-error for type  5:  V =  1.4713D-05     B =  1.2839D-05
     rms-error for type  6:  V =  2.5495D-06     B =  2.3829D-05
     rms-error for type  7:  V =  4.8868D-06     B =  4.6330D-05
     rms-error for type  8:  V =  6.1937D-06     B =  1.4175D-04
     iter.  61     average:  V =  2.0860D-05     B =  1.4175D-04

     execution time for last iteration        11.196 sec


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


 *******************************************************************************
  61 ERR 0.209E-04 0.142E-03 EF  0.69791 -0.00000 D  33.547 M   0.0009  -0.0000
     ETOT      -3090.29843306    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394434     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966655     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633086     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144389     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700162
          Ti     2  22   2  p  3/2     -31.277165     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040606     2     2    core     -
          V      3  23   2  s  1/2     -42.996150     2     4    core     -
          V      3  23   2  p  1/2     -36.120481
          V      3  23   2  p  3/2     -35.600189     6    10    core     -
          V      3  23   3  s  1/2      -3.941632     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209906     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054891     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743141
          Cr     4  24   2  p  3/2     -40.109546     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493939     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463437
          Cr     4  24   3  p  3/2      -2.386702     6    18    core     -

          Al     5  13   1  s  1/2    -109.400941     2     2    core     -
          Al     5  13   2  s  1/2      -6.760662     2     4    core     -
          Al     5  13   2  p  1/2      -4.003870
          Al     5  13   2  p  3/2      -3.971528     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639641     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151530     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707238
          Ti     6  22   2  p  3/2     -31.284245     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046976     2     2    core     -
          V      7  23   2  s  1/2     -43.002698     2     4    core     -
          V      7  23   2  p  1/2     -36.127006
          V      7  23   2  p  3/2     -35.606716     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214129     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058879     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747147
          Cr     8  24   2  p  3/2     -40.113550     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497441     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466762
          Cr     8  24   3  p  3/2      -2.390004     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443514      -345272.811    -0.997
   1   1s1/2  1/2  -1   2    -109.39443235       345272.812     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583798       -23341.911    -1.000
   1   2s1/2  1/2  -1   2      -6.75583500        23341.910     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665629        -3545.028    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665514        -1181.782    -0.333
   1   2p1/2 -1/2   1   5      -3.99898759        -6007.013     0.333
   1   2p3/2  1/2  -2   6      -3.96665398         1181.570     0.333
   1   2p1/2  1/2   1   2      -3.99898874         6007.225    -0.333
   1   2p3/2  3/2  -2   2      -3.96665283         3545.028     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    -355.63308588     -1761354.890    -0.992
   2   1s1/2  1/2  -1   1    -355.63308630      1761354.888     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14439666      -154129.397    -0.999
   2   2s1/2  1/2  -1   2     -38.14438153       154129.482     0.999
                                                      0.085    -0.000

   2   2p3/2 -3/2  -2  10     -31.27717104       -25846.251    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716714        -8615.619    -0.333
   2   2p1/2 -1/2   1   5     -31.70015991       -45067.536     0.332
   2   2p3/2  1/2  -2   2     -31.27716323         8615.219     0.333
   2   2p1/2  1/2   1   2     -31.70016373        45067.921    -0.332
   2   2p3/2  3/2  -2   2     -31.27715932        25846.265     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966536       -21234.220    -1.000
   2   3s1/2  1/2  -1   3      -3.37962293        21234.194     1.000
                                                     -0.026     0.000

   2   3p3/2 -3/2  -2  14      -1.64702305        -2969.383    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700938         -990.503    -0.332
   2   3p1/2 -1/2   1   5      -1.69515428        -5191.536     0.332
   2   3p3/2  1/2  -2   3      -1.64699573          989.084     0.334
   2   3p1/2  1/2   1   3      -1.69516799         5192.963    -0.334
   2   3p3/2  3/2  -2   3      -1.64698208         2969.375     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060641     -2023733.411    -0.991
   3   1s1/2  1/2  -1   1    -392.04060604      2023733.428     0.991
                                                      0.017    -0.000

   3   2s1/2 -1/2  -1   7     -42.99622393      -180157.552    -0.998
   3   2s1/2  1/2  -1   3     -42.99607634       180158.366     0.998
                                                      0.814    -0.000

   3   2p3/2 -3/2  -2   9     -35.60024750       -30275.988    -0.998
   3   2p3/2 -1/2  -2   3     -35.60020882       -10093.905    -0.333
   3   2p1/2 -1/2   1   5     -36.12046189       -53011.586     0.332
   3   2p3/2  1/2  -2   3     -35.60017015        10090.134     0.333
   3   2p1/2  1/2   1   3     -36.12049975        53015.217    -0.332
   3   2p3/2  3/2  -2   2     -35.60013149        30276.126     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94182359       -25397.341    -1.000
   3   3s1/2  1/2  -1   3      -3.94144123        25397.080     1.000
                                                     -0.261     0.000

   3   3p3/2 -3/2  -2  14      -2.02378236        -3601.505    -1.000
   3   3p3/2 -1/2  -2   4      -2.02365731        -1206.697    -0.328
   3   3p1/2 -1/2   1   5      -2.08500977        -6319.699     0.328
   3   3p3/2  1/2  -2   3      -2.02353276         1194.394     0.339
   3   3p1/2  1/2   1   3      -2.08513470         6332.063    -0.338
   3   3p3/2  3/2  -2   3      -2.02340873         3601.443     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.567
                                      (S)             0.570
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000100

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20990808     -2312160.453    -0.990
   4   1s1/2  1/2  -1   2    -430.20990407      2312160.562     0.990
                                                      0.109    -0.000

   4   2s1/2 -1/2  -1   7     -48.05522484      -209107.709    -0.998
   4   2s1/2  1/2  -1   3     -48.05455625       209111.430     0.998
                                                      3.720    -0.000

   4   2p3/2 -3/2  -2   9     -40.10980810       -35186.331    -0.998
   4   2p3/2 -1/2  -2   3     -40.10963336       -11737.023    -0.332
   4   2p1/2 -1/2   1   5     -40.74305594       -61875.474     0.331
   4   2p3/2  1/2  -2   3     -40.10945871        11720.760     0.333
   4   2p1/2  1/2   1   3     -40.74322672        61891.099    -0.332
   4   2p3/2  3/2  -2   3     -40.10928416        35186.960     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49472427       -29945.125    -1.000
   4   3s1/2  1/2  -1   3      -4.49315403        29943.514     1.000
                                                     -1.610     0.000

   4   3p3/2 -3/2  -2  14      -2.38746516        -4285.787    -1.000
   4   3p3/2 -1/2  -2   4      -2.38694959        -1453.221    -0.315
   4   3p1/2 -1/2   1   5      -2.46318799        -7539.472     0.315
   4   3p3/2  1/2  -2   3      -2.38644091         1405.245     0.351
   4   3p1/2  1/2   1   3      -2.46369899         7587.812    -0.351
   4   3p3/2  3/2  -2   3      -2.38593888         4285.423     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.209
                                      (S)             2.219
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000169

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094042      -345273.800    -0.997
   5   1s1/2  1/2  -1   2    -109.40094218       345273.801     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066164       -23345.461    -1.000
   5   2s1/2  1/2  -1   2      -6.76066328        23345.463     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152737        -3545.878    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152798        -1181.904    -0.333
   5   2p1/2 -1/2   1   5      -4.00387053        -6008.600     0.333
   5   2p3/2  1/2  -2   2      -3.97152858         1182.015     0.333
   5   2p1/2  1/2   1   2      -4.00386992         6008.489    -0.333
   5   2p3/2  3/2  -2   2      -3.97152919         3545.879     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    -355.63964203     -1761354.412    -0.992
   6   1s1/2  1/2  -1   2    -355.63964092      1761354.418     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152892      -154129.156    -0.999
   6   2s1/2  1/2  -1   2     -38.15153075       154129.141     0.999
                                                     -0.015     0.000

   6   2p3/2 -3/2  -2  10     -31.28424427       -25846.106    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424459        -8615.352    -0.333
   6   2p1/2 -1/2   1   6     -31.70723848       -45067.470     0.332
   6   2p3/2  1/2  -2   2     -31.28424491         8615.384     0.333
   6   2p1/2  1/2   1   3     -31.70723817        45067.440    -0.332
   6   2p3/2  3/2  -2   2     -31.28424523        25846.103     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502090       -21243.890    -1.000
   6   3s1/2  1/2  -1   2      -3.38502414        21243.908     1.000
                                                      0.018    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187957        -2971.601    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188023         -990.500    -0.333
   6   3p1/2 -1/2   1   5      -1.70008481        -5196.083     0.333
   6   3p3/2  1/2  -2   2      -1.65188088          990.569     0.333
   6   3p1/2  1/2   1   2      -1.70008411         5196.008    -0.333
   6   3p3/2  3/2  -2   2      -1.65188154         2971.607     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:  0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697620     -2023733.490    -0.991
   7   1s1/2  1/2  -1   1    -392.04697571      2023733.478     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00263808      -180158.329    -0.998
   7   2s1/2  1/2  -1   3     -43.00275843       180157.661     0.998
                                                     -0.668     0.000

   7   2p3/2 -3/2  -2   9     -35.60666838       -30276.076    -0.998
   7   2p3/2 -1/2  -2   3     -35.60669981       -10090.474    -0.333
   7   2p1/2 -1/2   1   5     -36.12702137       -53014.806     0.332
   7   2p3/2  1/2  -2   3     -35.60673124        10093.539     0.333
   7   2p1/2  1/2   1   3     -36.12699061        53011.856    -0.332
   7   2p3/2  3/2  -2   2     -35.60676267        30275.962     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94684772       -25404.504    -1.000
   7   3s1/2  1/2  -1   3      -3.94715854        25404.725     1.000
                                                      0.221    -0.000

   7   3p3/2 -3/2  -2  14      -2.02846350        -3603.244    -1.000
   7   3p3/2 -1/2  -2   3      -2.02856425        -1196.134    -0.338
   7   3p1/2 -1/2   1   5      -2.09017916        -6333.974     0.337
   7   3p3/2  1/2  -2   3      -2.02866534         1206.118     0.329
   7   3p1/2  1/2   1   3      -2.09007774         6323.937    -0.329
   7   3p3/2  3/2  -2   3      -2.02876675         3603.297     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.456
                                      (S)            -0.458
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000073

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21412636     -2312161.309    -0.990
   8   1s1/2  1/2  -1   2    -430.21413085      2312161.169     0.990
                                                     -0.140     0.000

   8   2s1/2 -1/2  -1   7     -48.05844762      -209112.311    -0.998
   8   2s1/2  1/2  -1   3     -48.05931008       209107.509     0.998
                                                     -4.802     0.000

   8   2p3/2 -3/2  -2   9     -40.11321263       -35187.134    -0.998
   8   2p3/2 -1/2  -2   3     -40.11343769       -11718.440    -0.334
   8   2p1/2 -1/2   1   5     -40.74725755       -61893.500     0.333
   8   2p3/2  1/2  -2   3     -40.11366290        11739.412     0.332
   8   2p1/2  1/2   1   3     -40.74703732        61873.351    -0.331
   8   2p3/2  3/2  -2   3     -40.11388828        35186.323     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.49642930       -29947.257    -1.000
   8   3s1/2  1/2  -1   3      -4.49845255        29949.349     1.000
                                                      2.093    -0.000

   8   3p3/2 -3/2  -2  14      -2.38902146        -4286.422    -1.000
   8   3p3/2 -1/2  -2   4      -2.38966567        -1399.142    -0.356
   8   3p1/2 -1/2   1   5      -2.46710239        -7596.103     0.356
   8   3p3/2  1/2  -2   4      -2.39032083         1460.946     0.310
   8   3p1/2  1/2   1   4      -2.46644422         7533.826    -0.310
   8   3p3/2  3/2  -2   3      -2.39098752         4286.895     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.838
                                      (S)            -2.850
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000205


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874454
                  INT       -0.0317874454     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000082448
                  INT       -0.0000082448     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002436
                  INT        0.0000002436     RAT   1.0000000003
 IT   2  charge   DNS       -0.0377006921
                  INT       -0.0377006921     RAT   1.0000000000
 IT   2  spin     DNS        0.0000193705
                  INT        0.0000193705     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000090963
                  INT       -0.0000090963     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169421910
                  INT       -0.0169421910     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003116470
                  INT       -0.0003116470     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000094331
                  INT        0.0000094331     RAT   1.0000000000
 IT   4  charge   DNS        0.0039465387
                  INT        0.0039465387     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006870459
                  INT       -0.0006870459     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000057889
                  INT        0.0000057889     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089634
                  INT       -0.0321089634     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000045624
                  INT       -0.0000045624     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000725
                  INT       -0.0000000725     RAT   0.9999999993
 IT   6  charge   DNS       -0.0432211241
                  INT       -0.0432211241     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000619632
                  INT       -0.0000619632     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000054729
                  INT        0.0000054729     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277925080
                  INT       -0.0277925080     RAT   1.0000000000
 IT   7  spin     DNS        0.0001792094
                  INT        0.0001792094     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000097314
                  INT       -0.0000097314     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068592879
                  INT       -0.0068592879     RAT   1.0000000000
 IT   8  spin     DNS        0.0008106350
                  INT        0.0008106350     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000188136
                  INT       -0.0000188136     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993823
 <SCF>:     TOTDOSEF    33.5473978111  TOTDOSEFX   33.5473978111

 <CHRDNS>:  TOTNOS       8.9999993823  DQ          -0.0000006177
 <CHRDNS>:  TOTDOS      33.5473978111  TOTDOSX     33.5473978111


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000062 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69790502


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.26 s     -0.00
  p    1.7453   1.5386    0.0002  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0018   0.0002  -0.00023 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum   4.0823   2.9852    0.0023   0.0001  -0.00022 -0.00000    -0.27 v+c   -0.27
 E_band         1.28330008 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0003  -0.0000   0.00000  0.00000    -0.18 s      0.06
  p    2.7676   0.6822   -0.0026   0.0001   0.00004 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0587  -0.0006   0.00259 -0.00005    -0.01 cor    0.06
  f    0.4107   0.0670    0.0005   0.0001  -0.00005  0.00000   -0.00
 sum  18.9628   3.9080   -0.0611  -0.0005   0.00258 -0.00005    -0.19 v+c   -0.14
 E_band         2.19481400 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.56 s      0.57
  p    2.6212   0.7461   -0.0020  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5886   -0.0560  -0.0058   0.00153  0.00009     0.04 cor    0.57
  f    0.3945   0.0638    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0577  -0.0058   0.00153  0.00009    -0.52 v+c    0.05
 E_band         2.84360801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.54 s      2.22
  p    2.5798   0.7836   -0.0013  -0.0003   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6005   4.6030    0.0360  -0.0214  -0.00740  0.00021     0.17 cor    2.21
  f    0.3793   0.0609    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  22.7787   6.0818    0.0349  -0.0219  -0.00740  0.00021    -1.37 v+c    0.84
 E_band         3.48725808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0003   0.0001  -0.00000 -0.00000     0.23 s      0.00
  p    1.7201   1.5402    0.0006   0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0014  -0.0002   0.00019  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum   4.2316   2.9978   -0.0009  -0.0002   0.00018  0.00000     0.23 v+c    0.23
 E_band         1.27711907 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0004  -0.0000  -0.00000 -0.00000     0.01 s      0.01
  p    2.5837   0.7005    0.0014  -0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d   14.1376   2.5945    0.0418  -0.0000  -0.00185  0.00003     0.01 cor    0.01
  f    0.4123   0.0676   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  17.3702   3.9201    0.0432  -0.0002  -0.00185  0.00004     0.03 v+c    0.03
 E_band         2.18007909 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0004   0.0001  -0.00000 -0.00000     0.36 s     -0.46
  p    2.4589   0.7622    0.0012  -0.0000  -0.00004  0.00000     0.00 ns     0.00
  d   18.2759   3.5870    0.0554   0.0045  -0.00142 -0.00008    -0.04 cor   -0.46
  f    0.3957   0.0645   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum  21.3654   5.0126    0.0566   0.0044  -0.00143 -0.00008     0.32 v+c   -0.13
 E_band         2.82658478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0004   0.0003  -0.00000 -0.00000     1.77 s     -2.85
  p    2.4312   0.7971    0.0006   0.0003  -0.00003 -0.00000    -0.00 ns     0.01
  d   20.7919   4.6056   -0.0132   0.0275   0.01039 -0.00031    -0.23 cor   -2.84
  f    0.3800   0.0616   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  23.8416   6.0932   -0.0126   0.0281   0.01039 -0.00031     1.53 v+c   -1.31
 E_band         3.47445601 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5474   9.0000             0.0009           -0.00002
 E_band         4.89134260 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985234297858435     
 <SCF>:   QEL    21.908025455616180     
 <SCF>:   QEL    23.001414408858782     
 <SCF>:   QEL    24.081827220343026     
 <SCF>:   QEL    12.997750576122565     
 <SCF>:   QEL    21.920063265196802     
 <SCF>:   QEL    23.012571207764783     
 <SCF>:   QEL    24.093233310147490     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843306

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.7809D-05     B =  6.0751D-06
     rms-error for type  2:  V =  3.6601D-06     B =  7.2740D-06
     rms-error for type  3:  V =  5.0317D-06     B =  2.0478D-05
     rms-error for type  4:  V =  9.0390D-06     B =  1.1784D-04
     rms-error for type  5:  V =  1.2469D-05     B =  1.2209D-05
     rms-error for type  6:  V =  3.0655D-06     B =  2.2992D-05
     rms-error for type  7:  V =  6.9127D-06     B =  4.5856D-05
     rms-error for type  8:  V =  7.8427D-06     B =  1.4280D-04
     iter.  62     average:  V =  1.7809D-05     B =  1.4280D-04

     execution time for last iteration        11.224 sec


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


 *******************************************************************************
  62 ERR 0.178E-04 0.143E-03 EF  0.69791  0.00000 D  33.547 M   0.0009  -0.0000
     ETOT      -3090.29843306    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394433     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633099     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144394     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700168
          Ti     2  22   2  p  3/2     -31.277171     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379645     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695162
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040616     2     2    core     -
          V      3  23   2  s  1/2     -42.996154     2     4    core     -
          V      3  23   2  p  1/2     -36.120485
          V      3  23   2  p  3/2     -35.600194     6    10    core     -
          V      3  23   3  s  1/2      -3.941632     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209924     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054897     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743149
          Cr     4  24   2  p  3/2     -40.109554     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493939     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463437
          Cr     4  24   3  p  3/2      -2.386702     6    18    core     -

          Al     5  13   1  s  1/2    -109.400942     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639652     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151534     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707243
          Ti     6  22   2  p  3/2     -31.284250     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046985     2     2    core     -
          V      7  23   2  s  1/2     -43.002701     2     4    core     -
          V      7  23   2  p  1/2     -36.127010
          V      7  23   2  p  3/2     -35.606719     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214147     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058885     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747155
          Cr     8  24   2  p  3/2     -40.113558     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497441     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466762
          Cr     8  24   3  p  3/2      -2.390005     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443468      -345272.811    -0.997
   1   1s1/2  1/2  -1   2    -109.39443201       345272.811     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583724       -23341.912    -1.000
   1   2s1/2  1/2  -1   2      -6.75583439        23341.911     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665559        -3545.028    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665449        -1181.777    -0.333
   1   2p1/2 -1/2   1   5      -3.99898699        -6007.018     0.333
   1   2p3/2  1/2  -2   6      -3.96665339         1181.575     0.333
   1   2p1/2  1/2   1   2      -3.99898810         6007.221    -0.333
   1   2p3/2  3/2  -2   2      -3.96665228         3545.029     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    -355.63309844     -1761354.900    -0.992
   2   1s1/2  1/2  -1   1    -355.63309885      1761354.897     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14440174      -154129.412    -0.999
   2   2s1/2  1/2  -1   2     -38.14438715       154129.494     0.999
                                                      0.082    -0.000

   2   2p3/2 -3/2  -2  10     -31.27717699       -25846.254    -0.998
   2   2p3/2 -1/2  -2   3     -31.27717322        -8615.613    -0.333
   2   2p1/2 -1/2   1   5     -31.70016619       -45067.549     0.332
   2   2p3/2  1/2  -2   2     -31.27716945         8615.228     0.333
   2   2p1/2  1/2   1   2     -31.70016988        45067.920    -0.332
   2   2p3/2  3/2  -2   2     -31.27716569        25846.268     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966510       -21234.225    -1.000
   2   3s1/2  1/2  -1   3      -3.37962421        21234.201     1.000
                                                     -0.025     0.000

   2   3p3/2 -3/2  -2  14      -1.64702271        -2969.384    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700955         -990.478    -0.333
   2   3p1/2 -1/2   1   5      -1.69515496        -5191.564     0.332
   2   3p3/2  1/2  -2   3      -1.64699638          989.110     0.334
   2   3p1/2  1/2   1   3      -1.69516817         5192.939    -0.334
   2   3p3/2  3/2  -2   3      -1.64698323         2969.377     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.054
                                      (S)             0.054
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04061631     -2023733.420    -0.991
   3   1s1/2  1/2  -1   1    -392.04061596      2023733.437     0.991
                                                      0.017    -0.000

   3   2s1/2 -1/2  -1   7     -42.99622544      -180157.575    -0.998
   3   2s1/2  1/2  -1   3     -42.99608186       180158.367     0.998
                                                      0.792    -0.000

   3   2p3/2 -3/2  -2   9     -35.60025017       -30275.993    -0.998
   3   2p3/2 -1/2  -2   3     -35.60021254       -10093.855    -0.333
   3   2p1/2 -1/2   1   5     -36.12046670       -53011.640     0.332
   3   2p3/2  1/2  -2   3     -35.60017493        10090.186     0.333
   3   2p1/2  1/2   1   3     -36.12050353        53015.173    -0.332
   3   2p3/2  3/2  -2   2     -35.60013731        30276.127     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94181846       -25397.340    -1.000
   3   3s1/2  1/2  -1   3      -3.94144651        25397.086     1.000
                                                     -0.254     0.000

   3   3p3/2 -3/2  -2  14      -2.02377735        -3601.504    -1.000
   3   3p3/2 -1/2  -2   4      -2.02365572        -1206.527    -0.328
   3   3p1/2 -1/2   1   5      -2.08501153        -6319.871     0.328
   3   3p3/2  1/2  -2   3      -2.02353457         1194.559     0.338
   3   3p1/2  1/2   1   3      -2.08513307         6331.898    -0.338
   3   3p3/2  3/2  -2   3      -2.02341389         3601.444     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.552
                                      (S)             0.555
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000097

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992588     -2312160.472    -0.990
   4   1s1/2  1/2  -1   2    -430.20992197      2312160.578     0.990
                                                      0.106    -0.000

   4   2s1/2 -1/2  -1   7     -48.05522057      -209107.791    -0.998
   4   2s1/2  1/2  -1   3     -48.05457329       209111.393     0.998
                                                      3.602    -0.000

   4   2p3/2 -3/2  -2   9     -40.10980744       -35186.347    -0.998
   4   2p3/2 -1/2  -2   3     -40.10963827       -11736.765    -0.332
   4   2p1/2 -1/2   1   5     -40.74306644       -61875.733     0.331
   4   2p3/2  1/2  -2   3     -40.10946919        11721.020     0.333
   4   2p1/2  1/2   1   3     -40.74323179        61890.860    -0.332
   4   2p3/2  3/2  -2   3     -40.10930019        35186.955     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49469931       -29945.105    -1.000
   4   3s1/2  1/2  -1   3      -4.49317942        29943.544     1.000
                                                     -1.562     0.000

   4   3p3/2 -3/2  -2  14      -2.38744087        -4285.782    -1.000
   4   3p3/2 -1/2  -2   4      -2.38694207        -1452.406    -0.316
   4   3p1/2 -1/2   1   5      -2.46319602        -7540.295     0.316
   4   3p3/2  1/2  -2   3      -2.38644974         1405.972     0.350
   4   3p1/2  1/2   1   3      -2.46369060         7587.082    -0.350
   4   3p3/2  3/2  -2   3      -2.38596363         4285.429     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.136
                                      (S)             2.146
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000163

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094085      -345273.800    -0.997
   5   1s1/2  1/2  -1   2    -109.40094259       345273.801     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066216       -23345.461    -1.000
   5   2s1/2  1/2  -1   2      -6.76066378        23345.463     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152791        -3545.878    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152851        -1181.904    -0.333
   5   2p1/2 -1/2   1   5      -4.00387106        -6008.600     0.333
   5   2p3/2  1/2  -2   2      -3.97152911         1182.015     0.333
   5   2p1/2  1/2   1   2      -4.00387046         6008.490    -0.333
   5   2p3/2  3/2  -2   2      -3.97152971         3545.879     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    -355.63965275     -1761354.421    -0.992
   6   1s1/2  1/2  -1   2    -355.63965166      1761354.426     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153315      -154129.168    -0.999
   6   2s1/2  1/2  -1   2     -38.15153525       154129.151     0.999
                                                     -0.017     0.000

   6   2p3/2 -3/2  -2  10     -31.28424923       -25846.109    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424962        -8615.349    -0.333
   6   2p1/2 -1/2   1   6     -31.70724363       -45067.478     0.332
   6   2p3/2  1/2  -2   2     -31.28425002         8615.389     0.333
   6   2p1/2  1/2   1   3     -31.70724326        45067.441    -0.332
   6   2p3/2  3/2  -2   2     -31.28425041        25846.106     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502097       -21243.895    -1.000
   6   3s1/2  1/2  -1   3      -3.38502505        21243.912     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187955        -2971.602    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188049         -990.486    -0.333
   6   3p1/2 -1/2   1   5      -1.70008538        -5196.100     0.333
   6   3p3/2  1/2  -2   2      -1.65188144          990.585     0.333
   6   3p1/2  1/2   1   2      -1.70008440         5195.994    -0.333
   6   3p3/2  3/2  -2   2      -1.65188239         2971.608     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:  0.00000018

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698523     -2023733.498    -0.991
   7   1s1/2  1/2  -1   1    -392.04698476      2023733.486     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00264282      -180158.331    -0.998
   7   2s1/2  1/2  -1   3     -43.00275985       180157.681     0.998
                                                     -0.649     0.000

   7   2p3/2 -3/2  -2   9     -35.60667343       -30276.077    -0.998
   7   2p3/2 -1/2  -2   3     -35.60670399       -10090.517    -0.333
   7   2p1/2 -1/2   1   5     -36.12702475       -53014.770     0.332
   7   2p3/2  1/2  -2   3     -35.60673456        10093.498     0.333
   7   2p1/2  1/2   1   3     -36.12699483        53011.901    -0.332
   7   2p3/2  3/2  -2   2     -35.60676512        30275.967     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94685209       -25404.509    -1.000
   7   3s1/2  1/2  -1   3      -3.94715437        25404.725     1.000
                                                      0.215    -0.000

   7   3p3/2 -3/2  -2  14      -2.02846778        -3603.245    -1.000
   7   3p3/2 -1/2  -2   3      -2.02856577        -1196.269    -0.337
   7   3p1/2 -1/2   1   5      -2.09017786        -6333.839     0.337
   7   3p3/2  1/2  -2   3      -2.02866407         1205.979     0.329
   7   3p1/2  1/2   1   3      -2.09007923         6324.077    -0.329
   7   3p3/2  3/2  -2   3      -2.02876269         3603.297     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.443
                                      (S)            -0.446
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000071

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21414456     -2312161.324    -0.990
   8   1s1/2  1/2  -1   2    -430.21414889      2312161.188     0.990
                                                     -0.136     0.000

   8   2s1/2 -1/2  -1   7     -48.05846773      -209112.259    -0.998
   8   2s1/2  1/2  -1   3     -48.05930321       209107.607     0.998
                                                     -4.652     0.000

   8   2p3/2 -3/2  -2   9     -40.11323113       -35187.126    -0.998
   8   2p3/2 -1/2  -2   3     -40.11344915       -11718.769    -0.334
   8   2p1/2 -1/2   1   5     -40.74726213       -61893.195     0.332
   8   2p3/2  1/2  -2   3     -40.11366731        11739.084     0.332
   8   2p1/2  1/2   1   3     -40.74704879        61873.676    -0.331
   8   2p3/2  3/2  -2   3     -40.11388563        35186.341     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.49646117       -29947.297    -1.000
   8   3s1/2  1/2  -1   3      -4.49842139        29949.321     1.000
                                                      2.024    -0.000

   8   3p3/2 -3/2  -2  14      -2.38905237        -4286.431    -1.000
   8   3p3/2 -1/2  -2   4      -2.38967688        -1400.033    -0.355
   8   3p1/2 -1/2   1   5      -2.46709184        -7595.207     0.355
   8   3p3/2  1/2  -2   4      -2.39031168         1459.914     0.311
   8   3p1/2  1/2   1   4      -2.46645412         7534.869    -0.311
   8   3p3/2  3/2  -2   3      -2.39095729         4286.889     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.751
                                      (S)            -2.764
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000199


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874422
                  INT       -0.0317874422     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000080172
                  INT       -0.0000080172     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002372
                  INT        0.0000002372     RAT   1.0000000001
 IT   2  charge   DNS       -0.0377006291
                  INT       -0.0377006291     RAT   1.0000000000
 IT   2  spin     DNS        0.0000189826
                  INT        0.0000189826     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000088313
                  INT       -0.0000088313     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169421707
                  INT       -0.0169421707     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003022847
                  INT       -0.0003022847     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000091501
                  INT        0.0000091501     RAT   1.0000000000
 IT   4  charge   DNS        0.0039466587
                  INT        0.0039466587     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006654744
                  INT       -0.0006654744     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000056202
                  INT        0.0000056202     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089635
                  INT       -0.0321089635     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000044298
                  INT       -0.0000044298     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000708
                  INT       -0.0000000708     RAT   1.0000000003
 IT   6  charge   DNS       -0.0432210780
                  INT       -0.0432210780     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000600268
                  INT       -0.0000600268     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000052907
                  INT        0.0000052907     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277925314
                  INT       -0.0277925314     RAT   1.0000000000
 IT   7  spin     DNS        0.0001736642
                  INT        0.0001736642     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000094418
                  INT       -0.0000094418     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068592995
                  INT       -0.0068592995     RAT   1.0000000000
 IT   8  spin     DNS        0.0007852576
                  INT        0.0007852576     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000182257
                  INT       -0.0000182257     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993060
 <SCF>:     TOTDOSEF    33.5474064249  TOTDOSEFX   33.5474064249

 <CHRDNS>:  TOTNOS       8.9999993060  DQ          -0.0000006940
 <CHRDNS>:  TOTDOS      33.5474064249  TOTDOSX     33.5474064249


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000069 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69790504


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.26 s     -0.00
  p    1.7453   1.5386    0.0001  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0017   0.0001  -0.00023 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum   4.0823   2.9852    0.0022   0.0001  -0.00022 -0.00000    -0.26 v+c   -0.26
 E_band         1.28329971 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.17 s      0.05
  p    2.7676   0.6822   -0.0025   0.0001   0.00004 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0569  -0.0006   0.00251 -0.00005    -0.01 cor    0.05
  f    0.4107   0.0670    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  18.9628   3.9080   -0.0592  -0.0004   0.00250 -0.00005    -0.19 v+c   -0.13
 E_band         2.19481368 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.54 s      0.55
  p    2.6212   0.7461   -0.0019  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5886   -0.0543  -0.0056   0.00148  0.00009     0.04 cor    0.55
  f    0.3945   0.0638    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0560  -0.0057   0.00148  0.00008    -0.50 v+c    0.05
 E_band         2.84360809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0003   0.00000  0.00000    -1.49 s      2.15
  p    2.5798   0.7836   -0.0013  -0.0003   0.00005 -0.00000     0.00 ns    -0.01
  d   19.6005   4.6030    0.0347  -0.0207  -0.00716  0.00021     0.16 cor    2.14
  f    0.3793   0.0609    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  22.7787   6.0818    0.0336  -0.0212  -0.00716  0.00021    -1.32 v+c    0.81
 E_band         3.48725906 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0003   0.0001  -0.00000 -0.00000     0.22 s      0.00
  p    1.7201   1.5402    0.0006   0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0014  -0.0002   0.00018  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum   4.2316   2.9978   -0.0009  -0.0002   0.00018  0.00000     0.22 v+c    0.23
 E_band         1.27711953 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0004  -0.0000  -0.00000 -0.00000     0.01 s      0.01
  p    2.5837   0.7005    0.0013  -0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d   14.1376   2.5945    0.0405   0.0000  -0.00179  0.00003     0.01 cor    0.01
  f    0.4123   0.0676   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  17.3702   3.9201    0.0418  -0.0002  -0.00179  0.00003     0.02 v+c    0.03
 E_band         2.18007950 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0004   0.0001  -0.00000 -0.00000     0.35 s     -0.45
  p    2.4589   0.7622    0.0011  -0.0000  -0.00004  0.00000     0.00 ns     0.00
  d   18.2759   3.5870    0.0537   0.0043  -0.00137 -0.00008    -0.04 cor   -0.44
  f    0.3957   0.0645   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  21.3654   5.0126    0.0548   0.0043  -0.00138 -0.00008     0.31 v+c   -0.13
 E_band         2.82658494 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0004   0.0003  -0.00000 -0.00000     1.71 s     -2.76
  p    2.4312   0.7971    0.0005   0.0003  -0.00003 -0.00000    -0.00 ns     0.01
  d   20.7920   4.6056   -0.0128   0.0267   0.01007 -0.00030    -0.23 cor   -2.75
  f    0.3800   0.0616   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  23.8416   6.0932   -0.0123   0.0272   0.01007 -0.00030     1.48 v+c   -1.27
 E_band         3.47445666 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5474   9.0000             0.0008           -0.00002
 E_band         4.89134310 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232623697280     
 <SCF>:   QEL    21.908024377360725     
 <SCF>:   QEL    23.001414609819079     
 <SCF>:   QEL    24.081828489153050     
 <SCF>:   QEL    12.997752100903782     
 <SCF>:   QEL    21.920063409091334     
 <SCF>:   QEL    23.012571384875297     
 <SCF>:   QEL    24.093233139023020     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843306

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  5.3756D-06     B =  6.7494D-06
     rms-error for type  2:  V =  1.9273D-05     B =  7.1560D-06
     rms-error for type  3:  V =  3.9619D-06     B =  2.1393D-05
     rms-error for type  4:  V =  1.4645D-05     B =  1.0675D-04
     rms-error for type  5:  V =  1.0039D-05     B =  1.0243D-05
     rms-error for type  6:  V =  1.0995D-05     B =  2.0250D-05
     rms-error for type  7:  V =  6.2660D-06     B =  4.5706D-05
     rms-error for type  8:  V =  2.4059D-06     B =  1.4478D-04
     iter.  63     average:  V =  1.9273D-05     B =  1.4478D-04

     execution time for last iteration        11.202 sec


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


 *******************************************************************************
  63 ERR 0.193E-04 0.145E-03 EF  0.69791  0.00000 D  33.547 M   0.0008  -0.0000
     ETOT      -3090.29843306    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394433     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998987
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633105     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144397     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700171
          Ti     2  22   2  p  3/2     -31.277174     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379645     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695162
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040621     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600196     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209932     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054900     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743152
          Cr     4  24   2  p  3/2     -40.109557     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493939     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463437
          Cr     4  24   3  p  3/2      -2.386702     6    18    core     -

          Al     5  13   1  s  1/2    -109.400941     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639657     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151536     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707246
          Ti     6  22   2  p  3/2     -31.284252     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046989     2     2    core     -
          V      7  23   2  s  1/2     -43.002703     2     4    core     -
          V      7  23   2  p  1/2     -36.127011
          V      7  23   2  p  3/2     -35.606721     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214155     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058888     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747159
          Cr     8  24   2  p  3/2     -40.113562     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497441     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466763
          Cr     8  24   3  p  3/2      -2.390005     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443407      -345272.810    -0.997
   1   1s1/2  1/2  -1   2    -109.39443149       345272.811     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583691       -23341.912    -1.000
   1   2s1/2  1/2  -1   2      -6.75583415        23341.911     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665528        -3545.029    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665422        -1181.774    -0.333
   1   2p1/2 -1/2   1   5      -3.99898676        -6007.022     0.333
   1   2p3/2  1/2  -2   6      -3.96665315         1181.578     0.333
   1   2p1/2  1/2   1   2      -3.99898783         6007.217    -0.333
   1   2p3/2  3/2  -2   2      -3.96665208         3545.029     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    -355.63310445     -1761354.904    -0.992
   2   1s1/2  1/2  -1   1    -355.63310485      1761354.901     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14440404      -154129.419    -0.999
   2   2s1/2  1/2  -1   2     -38.14438983       154129.499     0.999
                                                      0.080    -0.000

   2   2p3/2 -3/2  -2  10     -31.27717973       -25846.256    -0.998
   2   2p3/2 -1/2  -2   3     -31.27717606        -8615.609    -0.333
   2   2p1/2 -1/2   1   5     -31.70016915       -45067.556     0.332
   2   2p3/2  1/2  -2   2     -31.27717239         8615.233     0.333
   2   2p1/2  1/2   1   2     -31.70017274        45067.918    -0.332
   2   2p3/2  3/2  -2   2     -31.27716872        25846.269     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966484       -21234.228    -1.000
   2   3s1/2  1/2  -1   3      -3.37962500        21234.204     1.000
                                                     -0.024     0.000

   2   3p3/2 -3/2  -2  14      -1.64702242        -2969.385    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700959         -990.461    -0.333
   2   3p1/2 -1/2   1   5      -1.69515535        -5191.583     0.332
   2   3p3/2  1/2  -2   3      -1.64699677          989.128     0.334
   2   3p1/2  1/2   1   3      -1.69516822         5192.923    -0.334
   2   3p3/2  3/2  -2   3      -1.64698395         2969.377     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04062083     -2023733.424    -0.991
   3   1s1/2  1/2  -1   1    -392.04062048      2023733.440     0.991
                                                      0.017    -0.000

   3   2s1/2 -1/2  -1   7     -42.99622532      -180157.589    -0.998
   3   2s1/2  1/2  -1   3     -42.99608485       180158.364     0.998
                                                      0.775    -0.000

   3   2p3/2 -3/2  -2   9     -35.60025072       -30275.996    -0.998
   3   2p3/2 -1/2  -2   3     -35.60021391       -10093.815    -0.333
   3   2p1/2 -1/2   1   5     -36.12046890       -53011.681     0.332
   3   2p3/2  1/2  -2   3     -35.60017711        10090.226     0.333
   3   2p1/2  1/2   1   3     -36.12050494        53015.137    -0.332
   3   2p3/2  3/2  -2   2     -35.60014031        30276.127     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94181444       -25397.338    -1.000
   3   3s1/2  1/2  -1   3      -3.94145056        25397.089     1.000
                                                     -0.249     0.000

   3   3p3/2 -3/2  -2  14      -2.02377344        -3601.504    -1.000
   3   3p3/2 -1/2  -2   4      -2.02365445        -1206.395    -0.328
   3   3p1/2 -1/2   1   5      -2.08501286        -6320.004     0.328
   3   3p3/2  1/2  -2   3      -2.02353593         1194.687     0.338
   3   3p1/2  1/2   1   3      -2.08513176         6331.770    -0.338
   3   3p3/2  3/2  -2   3      -2.02341787         3601.445     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.540
                                      (S)             0.543
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000095

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20993389     -2312160.482    -0.990
   4   1s1/2  1/2  -1   2    -430.20993006      2312160.585     0.990
                                                      0.103    -0.000

   4   2s1/2 -1/2  -1   7     -48.05521526      -209107.845    -0.998
   4   2s1/2  1/2  -1   3     -48.05458376       209111.359     0.998
                                                      3.514    -0.000

   4   2p3/2 -3/2  -2   9     -40.10980444       -35186.357    -0.998
   4   2p3/2 -1/2  -2   3     -40.10963940       -11736.574    -0.332
   4   2p1/2 -1/2   1   5     -40.74307169       -61875.922     0.331
   4   2p3/2  1/2  -2   3     -40.10947443        11721.213     0.333
   4   2p1/2  1/2   1   3     -40.74323300        61890.681    -0.332
   4   2p3/2  3/2  -2   3     -40.10930956        35186.950     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49468081       -29945.090    -1.000
   4   3s1/2  1/2  -1   3      -4.49319818        29943.564     1.000
                                                     -1.526     0.000

   4   3p3/2 -3/2  -2  14      -2.38742287        -4285.778    -1.000
   4   3p3/2 -1/2  -2   4      -2.38693647        -1451.804    -0.316
   4   3p1/2 -1/2   1   5      -2.46320192        -7540.902     0.316
   4   3p3/2  1/2  -2   3      -2.38645623         1406.511     0.350
   4   3p1/2  1/2   1   3      -2.46368437         7586.540    -0.350
   4   3p3/2  3/2  -2   3      -2.38598191         4285.434     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.082
                                      (S)             2.091
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000159

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094041      -345273.799    -0.997
   5   1s1/2  1/2  -1   2    -109.40094213       345273.800     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066224       -23345.462    -1.000
   5   2s1/2  1/2  -1   2      -6.76066384        23345.464     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152800        -3545.878    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152860        -1181.905    -0.333
   5   2p1/2 -1/2   1   5      -4.00387114        -6008.600     0.333
   5   2p3/2  1/2  -2   2      -3.97152919         1182.014     0.333
   5   2p1/2  1/2   1   2      -4.00387054         6008.490    -0.333
   5   2p3/2  3/2  -2   2      -3.97152979         3545.879     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    -355.63965766     -1761354.424    -0.992
   6   1s1/2  1/2  -1   2    -355.63965659      1761354.430     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153500      -154129.174    -0.999
   6   2s1/2  1/2  -1   2     -38.15153723       154129.156     0.999
                                                     -0.017     0.000

   6   2p3/2 -3/2  -2  10     -31.28425142       -25846.110    -0.998
   6   2p3/2 -1/2  -2   3     -31.28425185        -8615.348    -0.333
   6   2p1/2 -1/2   1   6     -31.70724592       -45067.482     0.332
   6   2p3/2  1/2  -2   2     -31.28425229         8615.391     0.333
   6   2p1/2  1/2   1   3     -31.70724551        45067.441    -0.332
   6   2p3/2  3/2  -2   2     -31.28425272        25846.107     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502096       -21243.897    -1.000
   6   3s1/2  1/2  -1   3      -3.38502550        21243.914     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187950        -2971.603    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188060         -990.478    -0.333
   6   3p1/2 -1/2   1   5      -1.70008565        -5196.108     0.333
   6   3p3/2  1/2  -2   2      -1.65188171          990.593     0.333
   6   3p1/2  1/2   1   2      -1.70008451         5195.987    -0.333
   6   3p3/2  3/2  -2   2      -1.65188281         2971.609     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:  0.00000017

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698922     -2023733.501    -0.991
   7   1s1/2  1/2  -1   1    -392.04698875      2023733.490     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.00264509      -180158.330    -0.998
   7   2s1/2  1/2  -1   3     -43.00275992       180157.692     0.998
                                                     -0.637     0.000

   7   2p3/2 -3/2  -2   9     -35.60667578       -30276.077    -0.998
   7   2p3/2 -1/2  -2   3     -35.60670577       -10090.546    -0.333
   7   2p1/2 -1/2   1   5     -36.12702598       -53014.745     0.332
   7   2p3/2  1/2  -2   3     -35.60673576        10093.470     0.333
   7   2p1/2  1/2   1   3     -36.12699663        53011.930    -0.332
   7   2p3/2  3/2  -2   2     -35.60676575        30275.969     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94685497       -25404.512    -1.000
   7   3s1/2  1/2  -1   3      -3.94715158        25404.723     1.000
                                                      0.211    -0.000

   7   3p3/2 -3/2  -2  14      -2.02847061        -3603.245    -1.000
   7   3p3/2 -1/2  -2   3      -2.02856676        -1196.359    -0.337
   7   3p1/2 -1/2   1   5      -2.09017698        -6333.749     0.337
   7   3p3/2  1/2  -2   3      -2.02866322         1205.887     0.329
   7   3p1/2  1/2   1   3      -2.09008021         6324.171    -0.329
   7   3p3/2  3/2  -2   3      -2.02875998         3603.296     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.435
                                      (S)            -0.437
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000070

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415271     -2312161.331    -0.990
   8   1s1/2  1/2  -1   2    -430.21415692      2312161.199     0.990
                                                     -0.133     0.000

   8   2s1/2 -1/2  -1   7     -48.05848027      -209112.213    -0.998
   8   2s1/2  1/2  -1   3     -48.05929599       209107.671     0.998
                                                     -4.542     0.000

   8   2p3/2 -3/2  -2   9     -40.11324212       -35187.119    -0.998
   8   2p3/2 -1/2  -2   3     -40.11345499       -11719.009    -0.334
   8   2p1/2 -1/2   1   5     -40.74726291       -61892.969     0.332
   8   2p3/2  1/2  -2   3     -40.11366800        11738.844     0.332
   8   2p1/2  1/2   1   3     -40.74705461        61873.912    -0.331
   8   2p3/2  3/2  -2   3     -40.11388115        35186.352     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.49648445       -29947.324    -1.000
   8   3s1/2  1/2  -1   3      -4.49839854        29949.299     1.000
                                                      1.975    -0.000

   8   3p3/2 -3/2  -2  14      -2.38907496        -4286.437    -1.000
   8   3p3/2 -1/2  -2   4      -2.38968504        -1400.687    -0.355
   8   3p1/2 -1/2   1   5      -2.46708407        -7594.548     0.354
   8   3p3/2  1/2  -2   4      -2.39030492         1459.159     0.311
   8   3p1/2  1/2   1   3      -2.46646134         7535.630    -0.311
   8   3p3/2  3/2  -2   3      -2.39093511         4286.883     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.688
                                      (S)            -2.700
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000194


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874448
                  INT       -0.0317874448     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000078559
                  INT       -0.0000078559     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002328
                  INT        0.0000002328     RAT   1.0000000001
 IT   2  charge   DNS       -0.0377005629
                  INT       -0.0377005629     RAT   1.0000000000
 IT   2  spin     DNS        0.0000186813
                  INT        0.0000186813     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000086399
                  INT       -0.0000086399     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169421630
                  INT       -0.0169421630     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002953409
                  INT       -0.0002953409     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000089335
                  INT        0.0000089335     RAT   1.0000000000
 IT   4  charge   DNS        0.0039467387
                  INT        0.0039467387     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006496419
                  INT       -0.0006496419     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000054930
                  INT        0.0000054930     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089638
                  INT       -0.0321089638     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000043364
                  INT       -0.0000043364     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000692
                  INT       -0.0000000692     RAT   1.0000000005
 IT   6  charge   DNS       -0.0432210438
                  INT       -0.0432210438     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000586429
                  INT       -0.0000586429     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000051553
                  INT        0.0000051553     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277925406
                  INT       -0.0277925406     RAT   1.0000000000
 IT   7  spin     DNS        0.0001696751
                  INT        0.0001696751     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000092396
                  INT       -0.0000092396     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068592981
                  INT       -0.0068592981     RAT   1.0000000000
 IT   8  spin     DNS        0.0007665685
                  INT        0.0007665685     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000177977
                  INT       -0.0000177977     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000294
 <SCF>:     TOTDOSEF    33.5474064579  TOTDOSEFX   33.5474064579

 <CHRDNS>:  TOTNOS       9.0000000294  DQ           0.0000000294
 <CHRDNS>:  TOTDOS      33.5474064579  TOTDOSX     33.5474064579


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

 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    0.69790504


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.25 s     -0.00
  p    1.7453   1.5386    0.0001  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0017   0.0001  -0.00022 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum   4.0823   2.9852    0.0022   0.0001  -0.00021 -0.00000    -0.25 v+c   -0.25
 E_band         1.28329954 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.17 s      0.05
  p    2.7676   0.6822   -0.0025   0.0001   0.00004 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0556  -0.0005   0.00245 -0.00004    -0.01 cor    0.05
  f    0.4107   0.0670    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  18.9628   3.9080   -0.0579  -0.0004   0.00244 -0.00005    -0.18 v+c   -0.13
 E_band         2.19481348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.53 s      0.54
  p    2.6212   0.7461   -0.0019  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5886   -0.0531  -0.0055   0.00145  0.00009     0.04 cor    0.54
  f    0.3945   0.0638    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0547  -0.0055   0.00145  0.00008    -0.49 v+c    0.05
 E_band         2.84360785 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0002   0.00000  0.00000    -1.45 s      2.09
  p    2.5798   0.7836   -0.0013  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   19.6006   4.6030    0.0337  -0.0202  -0.00698  0.00020     0.16 cor    2.08
  f    0.3793   0.0609    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  22.7787   6.0818    0.0327  -0.0207  -0.00698  0.00020    -1.29 v+c    0.79
 E_band         3.48725970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0003   0.0001  -0.00000 -0.00000     0.21 s      0.00
  p    1.7201   1.5402    0.0006   0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0013  -0.0002   0.00018  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum   4.2316   2.9978   -0.0009  -0.0002   0.00017  0.00000     0.22 v+c    0.22
 E_band         1.27711964 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0004  -0.0000  -0.00000 -0.00000     0.01 s      0.01
  p    2.5837   0.7005    0.0013  -0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d   14.1376   2.5945    0.0395   0.0000  -0.00175  0.00003     0.01 cor    0.01
  f    0.4123   0.0676   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  17.3702   3.9201    0.0408  -0.0002  -0.00175  0.00003     0.02 v+c    0.03
 E_band         2.18007952 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0004   0.0001  -0.00000 -0.00000     0.34 s     -0.44
  p    2.4589   0.7622    0.0011  -0.0000  -0.00004  0.00000     0.00 ns     0.00
  d   18.2759   3.5870    0.0524   0.0043  -0.00134 -0.00008    -0.04 cor   -0.44
  f    0.3957   0.0645   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  21.3654   5.0126    0.0535   0.0042  -0.00134 -0.00008     0.31 v+c   -0.13
 E_band         2.82658508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0004   0.0003  -0.00000 -0.00000     1.68 s     -2.70
  p    2.4312   0.7971    0.0005   0.0003  -0.00003 -0.00000    -0.00 ns     0.01
  d   20.7920   4.6056   -0.0125   0.0260   0.00983 -0.00030    -0.22 cor   -2.69
  f    0.3800   0.0616   -0.0003  -0.0001   0.00003 -0.00000    0.00
 sum  23.8417   6.0932   -0.0120   0.0266   0.00984 -0.00030     1.45 v+c   -1.24
 E_band         3.47445730 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5474   9.0000             0.0008           -0.00002
 E_band         4.89134334 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231963445836     
 <SCF>:   QEL    21.908023759180082     
 <SCF>:   QEL    23.001414299552902     
 <SCF>:   QEL    24.081829287690205     
 <SCF>:   QEL    12.997752518131703     
 <SCF>:   QEL    21.920063216210067     
 <SCF>:   QEL    23.012571708096555     
 <SCF>:   QEL    24.093233484669323     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843306

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.1286D-05     B =  7.5566D-06
     rms-error for type  2:  V =  2.9047D-05     B =  7.1712D-06
     rms-error for type  3:  V =  3.6211D-06     B =  2.1571D-05
     rms-error for type  4:  V =  2.7270D-05     B =  9.8642D-05
     rms-error for type  5:  V =  1.7546D-05     B =  9.0125D-06
     rms-error for type  6:  V =  1.8531D-05     B =  1.8736D-05
     rms-error for type  7:  V =  8.9869D-06     B =  4.6283D-05
     rms-error for type  8:  V =  3.9650D-06     B =  1.4645D-04
     iter.  64     average:  V =  2.9047D-05     B =  1.4645D-04

     execution time for last iteration        11.212 sec


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


 *******************************************************************************
  64 ERR 0.290E-04 0.146E-03 EF  0.69791 -0.00000 D  33.547 M   0.0008  -0.0000
     ETOT      -3090.29843306    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394433     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998987
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633104     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144396     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700170
          Ti     2  22   2  p  3/2     -31.277174     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379645     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695162
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040621     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600196     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209932     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054900     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743153
          Cr     4  24   2  p  3/2     -40.109558     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493940     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463437
          Cr     4  24   3  p  3/2      -2.386702     6    18    core     -

          Al     5  13   1  s  1/2    -109.400942     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639657     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151536     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707245
          Ti     6  22   2  p  3/2     -31.284252     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046989     2     2    core     -
          V      7  23   2  s  1/2     -43.002703     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606721     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214155     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058889     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747159
          Cr     8  24   2  p  3/2     -40.113562     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497442     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466763
          Cr     8  24   3  p  3/2      -2.390005     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443454      -345272.811    -0.997
   1   1s1/2  1/2  -1   2    -109.39443196       345272.811     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583701       -23341.912    -1.000
   1   2s1/2  1/2  -1   2      -6.75583425        23341.911     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665538        -3545.029    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665431        -1181.774    -0.333
   1   2p1/2 -1/2   1   5      -3.99898686        -6007.022     0.333
   1   2p3/2  1/2  -2   6      -3.96665325         1181.578     0.333
   1   2p1/2  1/2   1   2      -3.99898792         6007.217    -0.333
   1   2p3/2  3/2  -2   2      -3.96665218         3545.029     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    -355.63310339     -1761354.903    -0.992
   2   1s1/2  1/2  -1   1    -355.63310378      1761354.901     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14440347      -154129.419    -0.999
   2   2s1/2  1/2  -1   2     -38.14438931       154129.498     0.999
                                                      0.079    -0.000

   2   2p3/2 -3/2  -2  10     -31.27717910       -25846.255    -0.998
   2   2p3/2 -1/2  -2   3     -31.27717544        -8615.608    -0.333
   2   2p1/2 -1/2   1   5     -31.70016854       -45067.556     0.332
   2   2p3/2  1/2  -2   2     -31.27717179         8615.234     0.333
   2   2p1/2  1/2   1   2     -31.70017212        45067.916    -0.332
   2   2p3/2  3/2  -2   2     -31.27716813        25846.269     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966464       -21234.227    -1.000
   2   3s1/2  1/2  -1   3      -3.37962494        21234.203     1.000
                                                     -0.024     0.000

   2   3p3/2 -3/2  -2  14      -1.64702225        -2969.384    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700946         -990.458    -0.333
   2   3p1/2 -1/2   1   5      -1.69515527        -5191.585     0.332
   2   3p3/2  1/2  -2   3      -1.64699669          989.131     0.334
   2   3p1/2  1/2   1   3      -1.69516809         5192.920    -0.334
   2   3p3/2  3/2  -2   3      -1.64698392         2969.377     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04062089     -2023733.424    -0.991
   3   1s1/2  1/2  -1   1    -392.04062055      2023733.440     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.99622538      -180157.591    -0.998
   3   2s1/2  1/2  -1   3     -42.99608533       180158.363     0.998
                                                      0.772    -0.000

   3   2p3/2 -3/2  -2   9     -35.60025081       -30275.996    -0.998
   3   2p3/2 -1/2  -2   3     -35.60021411       -10093.810    -0.333
   3   2p1/2 -1/2   1   5     -36.12046921       -53011.686     0.332
   3   2p3/2  1/2  -2   3     -35.60017742        10090.232     0.333
   3   2p1/2  1/2   1   3     -36.12050513        53015.132    -0.332
   3   2p3/2  3/2  -2   2     -35.60014073        30276.127     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94181395       -25397.338    -1.000
   3   3s1/2  1/2  -1   3      -3.94145115        25397.090     1.000
                                                     -0.248     0.000

   3   3p3/2 -3/2  -2  14      -2.02377295        -3601.504    -1.000
   3   3p3/2 -1/2  -2   4      -2.02365432        -1206.377    -0.328
   3   3p1/2 -1/2   1   5      -2.08501308        -6320.022     0.328
   3   3p3/2  1/2  -2   3      -2.02353615         1194.704     0.338
   3   3p1/2  1/2   1   3      -2.08513162         6331.753    -0.338
   3   3p3/2  3/2  -2   3      -2.02341843         3601.445     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.538
                                      (S)             0.541
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000095

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20993428     -2312160.481    -0.990
   4   1s1/2  1/2  -1   2    -430.20993047      2312160.584     0.990
                                                      0.103    -0.000

   4   2s1/2 -1/2  -1   7     -48.05521479      -209107.851    -0.998
   4   2s1/2  1/2  -1   3     -48.05458545       209111.353     0.998
                                                      3.502    -0.000

   4   2p3/2 -3/2  -2   9     -40.10980421       -35186.358    -0.998
   4   2p3/2 -1/2  -2   3     -40.10963973       -11736.548    -0.332
   4   2p1/2 -1/2   1   5     -40.74307257       -61875.947     0.331
   4   2p3/2  1/2  -2   3     -40.10947533        11721.239     0.333
   4   2p1/2  1/2   1   3     -40.74323334        61890.655    -0.332
   4   2p3/2  3/2  -2   3     -40.10931101        35186.949     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49467835       -29945.088    -1.000
   4   3s1/2  1/2  -1   3      -4.49320075        29943.567     1.000
                                                     -1.520     0.000

   4   3p3/2 -3/2  -2  14      -2.38742047        -4285.778    -1.000
   4   3p3/2 -1/2  -2   4      -2.38693574        -1451.724    -0.316
   4   3p1/2 -1/2   1   5      -2.46320274        -7540.983     0.316
   4   3p3/2  1/2  -2   3      -2.38645712         1406.583     0.350
   4   3p1/2  1/2   1   3      -2.46368355         7586.467    -0.350
   4   3p3/2  3/2  -2   3      -2.38598438         4285.434     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.075
                                      (S)             2.085
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000159

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094090      -345273.799    -0.997
   5   1s1/2  1/2  -1   2    -109.40094261       345273.801     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066230       -23345.462    -1.000
   5   2s1/2  1/2  -1   2      -6.76066389        23345.464     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152806        -3545.878    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152865        -1181.905    -0.333
   5   2p1/2 -1/2   1   5      -4.00387119        -6008.599     0.333
   5   2p3/2  1/2  -2   2      -3.97152924         1182.014     0.333
   5   2p1/2  1/2   1   2      -4.00387060         6008.491    -0.333
   5   2p3/2  3/2  -2   2      -3.97152983         3545.879     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    -355.63965707     -1761354.424    -0.992
   6   1s1/2  1/2  -1   2    -355.63965601      1761354.429     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153472      -154129.173    -0.999
   6   2s1/2  1/2  -1   2     -38.15153692       154129.156     0.999
                                                     -0.017     0.000

   6   2p3/2 -3/2  -2  10     -31.28425110       -25846.110    -0.998
   6   2p3/2 -1/2  -2   3     -31.28425153        -8615.348    -0.333
   6   2p1/2 -1/2   1   6     -31.70724559       -45067.482     0.332
   6   2p3/2  1/2  -2   2     -31.28425195         8615.391     0.333
   6   2p1/2  1/2   1   3     -31.70724518        45067.441    -0.332
   6   2p3/2  3/2  -2   2     -31.28425238        25846.107     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502090       -21243.896    -1.000
   6   3s1/2  1/2  -1   3      -3.38502539        21243.913     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187945        -2971.603    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188054         -990.478    -0.333
   6   3p1/2 -1/2   1   5      -1.70008558        -5196.107     0.333
   6   3p3/2  1/2  -2   2      -1.65188163          990.592     0.333
   6   3p1/2  1/2   1   2      -1.70008445         5195.988    -0.333
   6   3p3/2  3/2  -2   2      -1.65188272         2971.609     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:  0.00000017

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698952     -2023733.501    -0.991
   7   1s1/2  1/2  -1   1    -392.04698905      2023733.490     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.00264568      -180158.329    -0.998
   7   2s1/2  1/2  -1   3     -43.00276008       180157.694     0.998
                                                     -0.635     0.000

   7   2p3/2 -3/2  -2   9     -35.60667632       -30276.077    -0.998
   7   2p3/2 -1/2  -2   3     -35.60670619       -10090.551    -0.333
   7   2p1/2 -1/2   1   5     -36.12702629       -53014.740     0.332
   7   2p3/2  1/2  -2   3     -35.60673607        10093.465     0.333
   7   2p1/2  1/2   1   3     -36.12699705        53011.936    -0.332
   7   2p3/2  3/2  -2   2     -35.60676595        30275.969     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94685558       -25404.513    -1.000
   7   3s1/2  1/2  -1   3      -3.94715108        25404.723     1.000
                                                      0.210    -0.000

   7   3p3/2 -3/2  -2  14      -2.02847119        -3603.245    -1.000
   7   3p3/2 -1/2  -2   3      -2.02856698        -1196.377    -0.337
   7   3p1/2 -1/2   1   5      -2.09017684        -6333.731     0.337
   7   3p3/2  1/2  -2   3      -2.02866308         1205.869     0.329
   7   3p1/2  1/2   1   3      -2.09008043         6324.189    -0.329
   7   3p3/2  3/2  -2   3      -2.02875948         3603.296     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: -0.00000070

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415307     -2312161.330    -0.990
   8   1s1/2  1/2  -1   2    -430.21415726      2312161.198     0.990
                                                     -0.132     0.000

   8   2s1/2 -1/2  -1   7     -48.05848214      -209112.206    -0.998
   8   2s1/2  1/2  -1   3     -48.05929519       209107.679     0.998
                                                     -4.527     0.000

   8   2p3/2 -3/2  -2   9     -40.11324370       -35187.118    -0.998
   8   2p3/2 -1/2  -2   3     -40.11345588       -11719.042    -0.334
   8   2p1/2 -1/2   1   5     -40.74726310       -61892.938     0.332
   8   2p3/2  1/2  -2   3     -40.11366819        11738.812     0.332
   8   2p1/2  1/2   1   3     -40.74705549        61873.944    -0.331
   8   2p3/2  3/2  -2   3     -40.11388063        35186.354     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.49648764       -29947.328    -1.000
   8   3s1/2  1/2  -1   3      -4.49839542        29949.296     1.000
                                                      1.968    -0.000

   8   3p3/2 -3/2  -2  14      -2.38907806        -4286.438    -1.000
   8   3p3/2 -1/2  -2   4      -2.38968615        -1400.777    -0.354
   8   3p1/2 -1/2   1   5      -2.46708300        -7594.458     0.354
   8   3p3/2  1/2  -2   3      -2.39030399         1459.056     0.311
   8   3p1/2  1/2   1   3      -2.46646233         7535.734    -0.311
   8   3p3/2  3/2  -2   3      -2.39093206         4286.883     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.679
                                      (S)            -2.691
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000194


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874451
                  INT       -0.0317874451     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000078282
                  INT       -0.0000078282     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002319
                  INT        0.0000002319     RAT   0.9999999999
 IT   2  charge   DNS       -0.0377005327
                  INT       -0.0377005327     RAT   1.0000000000
 IT   2  spin     DNS        0.0000186169
                  INT        0.0000186169     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000086107
                  INT       -0.0000086107     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169421550
                  INT       -0.0169421550     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002943861
                  INT       -0.0002943861     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000089058
                  INT        0.0000089058     RAT   1.0000000000
 IT   4  charge   DNS        0.0039467505
                  INT        0.0039467505     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006474611
                  INT       -0.0006474611     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000054742
                  INT        0.0000054742     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089627
                  INT       -0.0321089627     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000043212
                  INT       -0.0000043212     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000690
                  INT       -0.0000000690     RAT   1.0000000015
 IT   6  charge   DNS       -0.0432210237
                  INT       -0.0432210237     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000584504
                  INT       -0.0000584504     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000051388
                  INT        0.0000051388     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277925424
                  INT       -0.0277925424     RAT   1.0000000000
 IT   7  spin     DNS        0.0001690908
                  INT        0.0001690908     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000092069
                  INT       -0.0000092069     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068592969
                  INT       -0.0068592969     RAT   1.0000000000
 IT   8  spin     DNS        0.0007640307
                  INT        0.0007640307     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000177388
                  INT       -0.0000177388     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001511
 <SCF>:     TOTDOSEF    33.5474079909  TOTDOSEFX   33.5474079909

 <CHRDNS>:  TOTNOS       9.0000001511  DQ           0.0000001511
 <CHRDNS>:  TOTDOS      33.5474079909  TOTDOSX     33.5474079909


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

 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    0.69790503


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.25 s     -0.00
  p    1.7453   1.5386    0.0001  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0017   0.0001  -0.00022 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum   4.0823   2.9852    0.0022   0.0001  -0.00021 -0.00000    -0.25 v+c   -0.25
 E_band         1.28329960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.17 s      0.05
  p    2.7676   0.6822   -0.0025   0.0001   0.00004 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0554  -0.0005   0.00244 -0.00004    -0.01 cor    0.05
  f    0.4107   0.0670    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  18.9628   3.9080   -0.0577  -0.0004   0.00243 -0.00005    -0.18 v+c   -0.13
 E_band         2.19481360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.53 s      0.54
  p    2.6212   0.7461   -0.0019  -0.0001   0.00005 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5886   -0.0529  -0.0055   0.00144  0.00008     0.04 cor    0.54
  f    0.3945   0.0638    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  21.9173   5.0014   -0.0545  -0.0055   0.00144  0.00008    -0.49 v+c    0.05
 E_band         2.84360794 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0002  -0.0002   0.00000  0.00000    -1.45 s      2.08
  p    2.5798   0.7836   -0.0013  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   19.6006   4.6030    0.0336  -0.0202  -0.00696  0.00020     0.16 cor    2.08
  f    0.3793   0.0609    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum  22.7787   6.0818    0.0326  -0.0206  -0.00696  0.00020    -1.28 v+c    0.79
 E_band         3.48725956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0003   0.0001  -0.00000 -0.00000     0.21 s      0.00
  p    1.7201   1.5402    0.0006   0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0013  -0.0002   0.00018  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00004 -0.00000    0.00
 sum   4.2316   2.9978   -0.0009  -0.0002   0.00017  0.00000     0.22 v+c    0.22
 E_band         1.27711963 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0004  -0.0000  -0.00000 -0.00000     0.01 s      0.01
  p    2.5837   0.7005    0.0013  -0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d   14.1376   2.5945    0.0394   0.0000  -0.00174  0.00003     0.01 cor    0.01
  f    0.4123   0.0676   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  17.3702   3.9201    0.0407  -0.0002  -0.00174  0.00003     0.02 v+c    0.03
 E_band         2.18007961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0004   0.0001  -0.00000 -0.00000     0.34 s     -0.44
  p    2.4589   0.7622    0.0011  -0.0000  -0.00004  0.00000     0.00 ns     0.00
  d   18.2759   3.5870    0.0523   0.0042  -0.00133 -0.00008    -0.04 cor   -0.43
  f    0.3957   0.0645   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  21.3654   5.0126    0.0533   0.0042  -0.00134 -0.00008     0.31 v+c   -0.13
 E_band         2.82658502 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0004   0.0003  -0.00000 -0.00000     1.67 s     -2.69
  p    2.4312   0.7971    0.0005   0.0003  -0.00003 -0.00000    -0.00 ns     0.01
  d   20.7920   4.6056   -0.0125   0.0259   0.00980 -0.00030    -0.22 cor   -2.68
  f    0.3800   0.0616   -0.0003  -0.0001   0.00003 -0.00000    0.00
 sum  23.8417   6.0932   -0.0120   0.0265   0.00980 -0.00030     1.45 v+c   -1.23
 E_band         3.47445726 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5474   9.0000             0.0008           -0.00002
 E_band         4.89134337 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232185668885     
 <SCF>:   QEL    21.908024076219856     
 <SCF>:   QEL    23.001414417416413     
 <SCF>:   QEL    24.081828789853244     
 <SCF>:   QEL    12.997752472920654     
 <SCF>:   QEL    21.920063472257290     
 <SCF>:   QEL    23.012571567235589     
 <SCF>:   QEL    24.093233228909014     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843306

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  8.8183D-06     B =  7.4946D-06
     rms-error for type  2:  V =  2.3347D-05     B =  7.0668D-06
     rms-error for type  3:  V =  3.6883D-06     B =  2.1505D-05
     rms-error for type  4:  V =  1.9688D-05     B =  9.9209D-05
     rms-error for type  5:  V =  1.5661D-05     B =  9.0229D-06
     rms-error for type  6:  V =  1.3530D-05     B =  1.8423D-05
     rms-error for type  7:  V =  7.1031D-06     B =  4.6109D-05
     rms-error for type  8:  V =  2.3194D-06     B =  1.4500D-04
     iter.  65     average:  V =  2.3347D-05     B =  1.4500D-04

     execution time for last iteration        11.200 sec


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


 *******************************************************************************
  65 ERR 0.233E-04 0.145E-03 EF  0.69791 -0.00000 D  33.547 M   0.0008  -0.0000
     ETOT      -3090.29843306    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394434     2     2    core     -
          Al     1  13   2  s  1/2      -6.755835     2     4    core     -
          Al     1  13   2  p  1/2      -3.998987
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633111     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144399     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700173
          Ti     2  22   2  p  3/2     -31.277177     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379645     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695162
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040630     2     2    core     -
          V      3  23   2  s  1/2     -42.996159     2     4    core     -
          V      3  23   2  p  1/2     -36.120492
          V      3  23   2  p  3/2     -35.600200     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209951     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054908     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743162
          Cr     4  24   2  p  3/2     -40.109567     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493940     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386703     6    18    core     -

          Al     5  13   1  s  1/2    -109.400942     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639664     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151538     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707248
          Ti     6  22   2  p  3/2     -31.284255     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046999     2     2    core     -
          V      7  23   2  s  1/2     -43.002707     2     4    core     -
          V      7  23   2  p  1/2     -36.127016
          V      7  23   2  p  3/2     -35.606726     6    10    core     -
          V      7  23   3  s  1/2      -3.947003     2    12    core     -
          V      7  23   3  p  1/2      -2.090128
          V      7  23   3  p  3/2      -2.028615     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214174     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058896     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747168
          Cr     8  24   2  p  3/2     -40.113571     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497442     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466763
          Cr     8  24   3  p  3/2      -2.390006     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443495      -345272.812    -0.997
   1   1s1/2  1/2  -1   2    -109.39443259       345272.812     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583662       -23341.913    -1.000
   1   2s1/2  1/2  -1   2      -6.75583411        23341.911     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665500        -3545.029    -1.000
   1   2p3/2 -1/2  -2   4      -3.96665403        -1181.765    -0.333
   1   2p1/2 -1/2   1   5      -3.99898667        -6007.031     0.333
   1   2p3/2  1/2  -2   2      -3.96665306         1181.587     0.333
   1   2p1/2  1/2   1   2      -3.99898764         6007.209    -0.333
   1   2p3/2  3/2  -2   2      -3.96665209         3545.029     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    -355.63311117     -1761354.910    -0.992
   2   1s1/2  1/2  -1   1    -355.63311155      1761354.908     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14440536      -154129.432    -0.999
   2   2s1/2  1/2  -1   2     -38.14439243       154129.504     0.999
                                                      0.073    -0.000

   2   2p3/2 -3/2  -2  10     -31.27718171       -25846.258    -0.998
   2   2p3/2 -1/2  -2   3     -31.27717837        -8615.592    -0.333
   2   2p1/2 -1/2   1   5     -31.70017183       -45067.576     0.332
   2   2p3/2  1/2  -2   7     -31.27717504         8615.251     0.333
   2   2p1/2  1/2   1   2     -31.70017510        45067.905    -0.332
   2   2p3/2  3/2  -2   2     -31.27717170        25846.271     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37966272       -21234.227    -1.000
   2   3s1/2  1/2  -1   3      -3.37962647        21234.205     1.000
                                                     -0.022     0.000

   2   3p3/2 -3/2  -2  14      -1.64702041        -2969.384    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700874         -990.400    -0.333
   2   3p1/2 -1/2   1   5      -1.69515566        -5191.644     0.332
   2   3p3/2  1/2  -2   3      -1.64699708          989.188     0.334
   2   3p1/2  1/2   1   3      -1.69516737         5192.862    -0.334
   2   3p3/2  3/2  -2   3      -1.64698542         2969.378     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000011

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04063059     -2023733.432    -0.991
   3   1s1/2  1/2  -1   1    -392.04063029      2023733.447     0.991
                                                      0.015    -0.000

   3   2s1/2 -1/2  -1   7     -42.99622400      -180157.632    -0.998
   3   2s1/2  1/2  -1   3     -42.99609457       180158.345     0.998
                                                      0.714    -0.000

   3   2p3/2 -3/2  -2   9     -35.60025124       -30276.003    -0.998
   3   2p3/2 -1/2  -2   3     -35.60021733       -10093.675    -0.333
   3   2p1/2 -1/2   1   5     -36.12047523       -53011.822     0.332
   3   2p3/2  1/2  -2   3     -35.60018342        10090.368     0.333
   3   2p1/2  1/2   1   3     -36.12050843        53015.006    -0.332
   3   2p3/2  3/2  -2   2     -35.60014951        30276.124     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94180031       -25397.332    -1.000
   3   3s1/2  1/2  -1   3      -3.94146503        25397.103     1.000
                                                     -0.229     0.000

   3   3p3/2 -3/2  -2  14      -2.02375960        -3601.502    -1.000
   3   3p3/2 -1/2  -2   4      -2.02365000        -1205.928    -0.328
   3   3p1/2 -1/2   1   5      -2.08501762        -6320.475     0.328
   3   3p3/2  1/2  -2   3      -2.02354079         1195.140     0.338
   3   3p1/2  1/2   1   3      -2.08512717         6331.317    -0.338
   3   3p3/2  3/2  -2   3      -2.02343197         3601.448     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.497
                                      (S)             0.500
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000088

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20995290     -2312160.501    -0.990
   4   1s1/2  1/2  -1   2    -430.20994937      2312160.595     0.990
                                                      0.094    -0.000

   4   2s1/2 -1/2  -1   7     -48.05519602      -209108.023    -0.998
   4   2s1/2  1/2  -1   3     -48.05461992       209111.228     0.998
                                                      3.206    -0.000

   4   2p3/2 -3/2  -2   9     -40.10979249       -35186.388    -0.998
   4   2p3/2 -1/2  -2   3     -40.10964193       -11735.901    -0.332
   4   2p1/2 -1/2   1   5     -40.74308860       -61876.579     0.331
   4   2p3/2  1/2  -2   3     -40.10949143        11721.886     0.333
   4   2p1/2  1/2   1   3     -40.74323577        61890.044    -0.332
   4   2p3/2  3/2  -2   3     -40.10934100        35186.929     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49461609       -29945.033    -1.000
   4   3s1/2  1/2  -1   3      -4.49326381        29943.638     1.000
                                                     -1.395     0.000

   4   3p3/2 -3/2  -2  14      -2.38735986        -4285.765    -1.000
   4   3p3/2 -1/2  -2   4      -2.38691675        -1449.707    -0.318
   4   3p1/2 -1/2   1   5      -2.46322254        -7543.017     0.318
   4   3p3/2  1/2  -2   3      -2.38647875         1408.399     0.348
   4   3p1/2  1/2   1   3      -2.46366255         7584.640    -0.348
   4   3p3/2  3/2  -2   3      -2.38604568         4285.450     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.897
                                      (S)             1.905
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000145

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094142      -345273.800    -0.997
   5   1s1/2  1/2  -1   2    -109.40094299       345273.802     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066229       -23345.462    -1.000
   5   2s1/2  1/2  -1   2      -6.76066377        23345.464     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152807        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152862        -1181.909    -0.333
   5   2p1/2 -1/2   1   5      -4.00387112        -6008.596     0.333
   5   2p3/2  1/2  -2   2      -3.97152917         1182.010     0.333
   5   2p1/2  1/2   1   2      -4.00387057         6008.494    -0.333
   5   2p3/2  3/2  -2   2      -3.97152972         3545.879     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    -355.63966453     -1761354.431    -0.992
   6   1s1/2  1/2  -1   2    -355.63966354      1761354.436     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153696      -154129.183    -0.999
   6   2s1/2  1/2  -1   2     -38.15153935       154129.165     0.999
                                                     -0.018     0.000

   6   2p3/2 -3/2  -2  10     -31.28425391       -25846.112    -0.998
   6   2p3/2 -1/2  -2   3     -31.28425439        -8615.345    -0.333
   6   2p1/2 -1/2   1   5     -31.70724855       -45067.488     0.332
   6   2p3/2  1/2  -2   2     -31.28425488         8615.395     0.333
   6   2p1/2  1/2   1   2     -31.70724809        45067.442    -0.332
   6   2p3/2  3/2  -2   2     -31.28425537        25846.109     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502043       -21243.898    -1.000
   6   3s1/2  1/2  -1   3      -3.38502564        21243.914     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187897        -2971.603    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188032         -990.464    -0.333
   6   3p1/2 -1/2   1   5      -1.70008563        -5196.121     0.333
   6   3p3/2  1/2  -2   2      -1.65188168          990.606     0.333
   6   3p1/2  1/2   1   2      -1.70008424         5195.974    -0.333
   6   3p3/2  3/2  -2   2      -1.65188304         2971.609     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:  0.00000015

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04699905     -2023733.509    -0.991
   7   1s1/2  1/2  -1   1    -392.04699861      2023733.498     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.00265338      -180158.318    -0.998
   7   2s1/2  1/2  -1   3     -43.00275992       180157.727     0.998
                                                     -0.591     0.000

   7   2p3/2 -3/2  -2   9     -35.60668383       -30276.076    -0.998
   7   2p3/2 -1/2  -2   3     -35.60671166       -10090.652    -0.333
   7   2p1/2 -1/2   1   5     -36.12702978       -53014.648     0.332
   7   2p3/2  1/2  -2   3     -35.60673948        10093.366     0.333
   7   2p1/2  1/2   1   3     -36.12700254        53012.037    -0.332
   7   2p3/2  3/2  -2   2     -35.60676731        30275.975     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94686588       -25404.524    -1.000
   7   3s1/2  1/2  -1   3      -3.94714110        25404.720     1.000
                                                      0.196    -0.000

   7   3p3/2 -3/2  -2  14      -2.02848121        -3603.248    -1.000
   7   3p3/2 -1/2  -2   3      -2.02857046        -1196.698    -0.337
   7   3p1/2 -1/2   1   5      -2.09017365        -6333.409     0.337
   7   3p3/2  1/2  -2   3      -2.02865996         1205.539     0.329
   7   3p1/2  1/2   1   3      -2.09008384         6324.522    -0.329
   7   3p3/2  3/2  -2   3      -2.02874973         3603.295     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.404
                                      (S)            -0.406
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000065

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21417183     -2312161.341    -0.990
   8   1s1/2  1/2  -1   2    -430.21417564      2312161.219     0.990
                                                     -0.121     0.000

   8   2s1/2 -1/2  -1   7     -48.05852291      -209112.045    -0.998
   8   2s1/2  1/2  -1   3     -48.05926968       209107.887     0.998
                                                     -4.158     0.000

   8   2p3/2 -3/2  -2   9     -40.11327859       -35187.092    -0.998
   8   2p3/2 -1/2  -2   3     -40.11347347       -11719.847    -0.333
   8   2p1/2 -1/2   1   5     -40.74726364       -61892.175     0.332
   8   2p3/2  1/2  -2   3     -40.11366847        11738.005     0.332
   8   2p1/2  1/2   1   3     -40.74707295        61874.729    -0.331
   8   2p3/2  3/2  -2   3     -40.11386359        35186.390     0.998
                                                      0.011     0.000

   8   3s1/2 -1/2  -1  11      -4.49656572       -29947.417    -1.000
   8   3s1/2  1/2  -1   3      -4.49831834        29949.222     1.000
                                                      1.805    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915386        -4286.458    -1.000
   8   3p3/2 -1/2  -2   4      -2.38971326        -1402.986    -0.353
   8   3p1/2 -1/2   1   5      -2.46705672        -7592.233     0.353
   8   3p3/2  1/2  -2   3      -2.39028091         1456.526     0.313
   8   3p1/2  1/2   1   3      -2.46648647         7538.285    -0.313
   8   3p3/2  3/2  -2   3      -2.39085718         4286.866     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.464
                                      (S)            -2.475
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000178


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874437
                  INT       -0.0317874437     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000072610
                  INT       -0.0000072610     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002162
                  INT        0.0000002162     RAT   0.9999999999
 IT   2  charge   DNS       -0.0377002989
                  INT       -0.0377002989     RAT   1.0000000000
 IT   2  spin     DNS        0.0000174581
                  INT        0.0000174581     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000079531
                  INT       -0.0000079531     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169421494
                  INT       -0.0169421494     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002709029
                  INT       -0.0002709029     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000081770
                  INT        0.0000081770     RAT   1.0000000000
 IT   4  charge   DNS        0.0039470225
                  INT        0.0039470225     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005940927
                  INT       -0.0005940927     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000050349
                  INT        0.0000050349     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089494
                  INT       -0.0321089494     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000039983
                  INT       -0.0000039983     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000638
                  INT       -0.0000000638     RAT   1.0000000001
 IT   6  charge   DNS       -0.0432208843
                  INT       -0.0432208843     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000538178
                  INT       -0.0000538178     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000046924
                  INT        0.0000046924     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277925955
                  INT       -0.0277925955     RAT   1.0000000000
 IT   7  spin     DNS        0.0001555440
                  INT        0.0001555440     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000085107
                  INT       -0.0000085107     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068592518
                  INT       -0.0068592518     RAT   1.0000000000
 IT   8  spin     DNS        0.0007011585
                  INT        0.0007011585     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000163003
                  INT       -0.0000163003     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999982140
 <SCF>:     TOTDOSEF    33.5474478166  TOTDOSEFX   33.5474478166

 <CHRDNS>:  TOTNOS       8.9999982140  DQ          -0.0000017860
 <CHRDNS>:  TOTDOS      33.5474478166  TOTDOSX     33.5474478166


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000179 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69790509


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0001  -0.0001   0.00000  0.00000    -0.23 s     -0.00
  p    1.7453   1.5386    0.0001  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0015   0.0001  -0.00020 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum   4.0823   2.9852    0.0020   0.0001  -0.00019 -0.00000    -0.23 v+c   -0.23
 E_band         1.28329974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0002  -0.0000   0.00000  0.00000    -0.16 s      0.05
  p    2.7676   0.6822   -0.0023   0.0001   0.00004 -0.00000    -0.01 ns    -0.00
  d   15.5627   2.5978   -0.0510  -0.0005   0.00224 -0.00004    -0.01 cor    0.05
  f    0.4107   0.0670    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  18.9627   3.9080   -0.0531  -0.0004   0.00224 -0.00004    -0.17 v+c   -0.12
 E_band         2.19481397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0002  -0.0001   0.00000  0.00000    -0.49 s      0.50
  p    2.6212   0.7461   -0.0017  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.6839   3.5886   -0.0487  -0.0050   0.00132  0.00008     0.04 cor    0.50
  f    0.3945   0.0638    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  21.9172   5.0014   -0.0502  -0.0051   0.00132  0.00008    -0.45 v+c    0.04
 E_band         2.84360809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0002   0.00000  0.00000    -1.32 s      1.91
  p    2.5798   0.7836   -0.0012  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   19.6007   4.6030    0.0305  -0.0185  -0.00636  0.00018     0.15 cor    1.90
  f    0.3793   0.0609    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  22.7788   6.0818    0.0295  -0.0189  -0.00636  0.00018    -1.17 v+c    0.72
 E_band         3.48726083 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0003   0.0001  -0.00000 -0.00000     0.19 s      0.00
  p    1.7201   1.5402    0.0005   0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0012  -0.0002   0.00016  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum   4.2316   2.9978   -0.0008  -0.0002   0.00016  0.00000     0.20 v+c    0.20
 E_band         1.27711988 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0004  -0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    2.5837   0.7005    0.0011  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   14.1375   2.5945    0.0361   0.0000  -0.00160  0.00003     0.01 cor    0.00
  f    0.4123   0.0676   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  17.3702   3.9201    0.0372  -0.0002  -0.00160  0.00003     0.02 v+c    0.02
 E_band         2.18008006 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0004   0.0001  -0.00000 -0.00000     0.31 s     -0.41
  p    2.4589   0.7622    0.0010  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   18.2759   3.5870    0.0479   0.0039  -0.00121 -0.00007    -0.03 cor   -0.40
  f    0.3957   0.0645   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  21.3654   5.0126    0.0489   0.0039  -0.00122 -0.00007     0.28 v+c   -0.12
 E_band         2.82658523 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0003   0.0003  -0.00000 -0.00000     1.53 s     -2.47
  p    2.4312   0.7971    0.0004   0.0003  -0.00003 -0.00000    -0.00 ns     0.01
  d   20.7922   4.6056   -0.0115   0.0238   0.00901 -0.00027    -0.20 cor   -2.46
  f    0.3800   0.0616   -0.0003  -0.0001   0.00003 -0.00000    0.00
 sum  23.8419   6.0932   -0.0111   0.0243   0.00901 -0.00027     1.33 v+c   -1.13
 E_band         3.47445940 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5474   9.0000             0.0008           -0.00002
 E_band         4.89134461 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231946311005     
 <SCF>:   QEL    21.908024206493572     
 <SCF>:   QEL    23.001414250713552     
 <SCF>:   QEL    24.081828378930485     
 <SCF>:   QEL    12.997752551694218     
 <SCF>:   QEL    21.920063801109997     
 <SCF>:   QEL    23.012571452516955     
 <SCF>:   QEL    24.093233666571233     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843308

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.1685D-05     B =  9.6291D-06
     rms-error for type  2:  V =  1.9749D-05     B =  6.7774D-06
     rms-error for type  3:  V =  3.4414D-06     B =  2.1065D-05
     rms-error for type  4:  V =  1.3442D-05     B =  8.1351D-05
     rms-error for type  5:  V =  1.7044D-05     B =  6.2285D-06
     rms-error for type  6:  V =  1.1237D-05     B =  1.3362D-05
     rms-error for type  7:  V =  4.1744D-06     B =  4.7459D-05
     rms-error for type  8:  V =  3.1638D-06     B =  1.4182D-04
     iter.  66     average:  V =  1.9749D-05     B =  1.4182D-04

     execution time for last iteration        11.203 sec


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


 *******************************************************************************
  66 ERR 0.197E-04 0.142E-03 EF  0.69791  0.00000 D  33.547 M   0.0008  -0.0000
     ETOT      -3090.29843308    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394439     2     2    core     -
          Al     1  13   2  s  1/2      -6.755834     2     4    core     -
          Al     1  13   2  p  1/2      -3.998986
          Al     1  13   2  p  3/2      -3.966653     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633148     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144411     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700188
          Ti     2  22   2  p  3/2     -31.277192     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379643     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695160
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040678     2     2    core     -
          V      3  23   2  s  1/2     -42.996179     2     4    core     -
          V      3  23   2  p  1/2     -36.120515
          V      3  23   2  p  3/2     -35.600224     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210043     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054948     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743209
          Cr     4  24   2  p  3/2     -40.109613     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493942     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400947     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639700     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151550     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707263
          Ti     6  22   2  p  3/2     -31.284269     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385022     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651880     6    18    core     -

          V      7  23   1  s  1/2    -392.047046     2     2    core     -
          V      7  23   2  s  1/2     -43.002726     2     4    core     -
          V      7  23   2  p  1/2     -36.127039
          V      7  23   2  p  3/2     -35.606748     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214265     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058935     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747214
          Cr     8  24   2  p  3/2     -40.113616     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443952      -345272.822    -0.997
   1   1s1/2  1/2  -1   2    -109.39443820       345272.822     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583493       -23341.915    -1.000
   1   2s1/2  1/2  -1   2      -6.75583354        23341.914     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665336        -3545.030    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665283        -1181.725    -0.333
   1   2p1/2 -1/2   1   5      -3.99898593        -6007.073     0.333
   1   2p3/2  1/2  -2   6      -3.96665231         1181.628     0.333
   1   2p1/2  1/2   1   2      -3.99898645         6007.169    -0.333
   1   2p3/2  3/2  -2   2      -3.96665178         3545.029     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    -355.63314802     -1761354.943    -0.992
   2   1s1/2  1/2  -1   1    -355.63314830      1761354.941     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14441447      -154129.494    -0.999
   2   2s1/2  1/2  -1   2     -38.14440744       154129.534     0.999
                                                      0.040    -0.000

   2   2p3/2 -3/2  -2  10     -31.27719421       -25846.272    -0.998
   2   2p3/2 -1/2  -2   3     -31.27719241        -8615.517    -0.333
   2   2p1/2 -1/2   1   5     -31.70018758       -45067.670     0.332
   2   2p3/2  1/2  -2   2     -31.27719061         8615.333     0.333
   2   2p1/2  1/2   1   2     -31.70018935        45067.847    -0.332
   2   2p3/2  3/2  -2   2     -31.27718881        25846.279     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37965319       -21234.227    -1.000
   2   3s1/2  1/2  -1   3      -3.37963361        21234.215     1.000
                                                     -0.012     0.000

   2   3p3/2 -3/2  -2  14      -1.64701128        -2969.384    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700499         -990.121    -0.333
   2   3p1/2 -1/2   1   5      -1.69515731        -5191.926     0.333
   2   3p3/2  1/2  -2   3      -1.64699871          989.468     0.334
   2   3p1/2  1/2   1   3      -1.69516362         5192.583    -0.333
   2   3p3/2  3/2  -2   3      -1.64699243         2969.380     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:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04067783     -2023733.472    -0.991
   3   1s1/2  1/2  -1   1    -392.04067769      2023733.481     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99622009      -180157.820    -0.998
   3   2s1/2  1/2  -1   3     -42.99613841       180158.271     0.998
                                                      0.451    -0.000

   3   2p3/2 -3/2  -2   9     -35.60025562       -30276.038    -0.998
   3   2p3/2 -1/2  -2   3     -35.60023423       -10093.069    -0.333
   3   2p1/2 -1/2   1   5     -36.12050476       -53012.432     0.332
   3   2p3/2  1/2  -2   3     -35.60021284        10090.983     0.333
   3   2p1/2  1/2   1   3     -36.12052570        53014.441    -0.332
   3   2p3/2  3/2  -2   2     -35.60019145        30276.115     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94173889       -25397.309    -1.000
   3   3s1/2  1/2  -1   3      -3.94152736        25397.163     1.000
                                                     -0.145     0.000

   3   3p3/2 -3/2  -2  14      -2.02369945        -3601.496    -1.000
   3   3p3/2 -1/2  -2   4      -2.02363040        -1203.912    -0.330
   3   3p1/2 -1/2   1   5      -2.08503799        -6322.507     0.330
   3   3p3/2  1/2  -2   3      -2.02356151         1197.107     0.336
   3   3p1/2  1/2   1   3      -2.08510710         6329.347    -0.336
   3   3p3/2  3/2  -2   3      -2.02349278         3601.461     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.313
                                      (S)             0.315
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000055

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21004432     -2312160.593    -0.990
   4   1s1/2  1/2  -1   2    -430.21004211      2312160.648     0.990
                                                      0.055    -0.000

   4   2s1/2 -1/2  -1   7     -48.05511335      -209108.821    -0.998
   4   2s1/2  1/2  -1   3     -48.05478245       209110.662     0.998
                                                      1.841    -0.000

   4   2p3/2 -3/2  -2   9     -40.10974264       -35186.529    -0.998
   4   2p3/2 -1/2  -2   3     -40.10965615       -11732.923    -0.332
   4   2p1/2 -1/2   1   5     -40.74316657       -61879.494     0.331
   4   2p3/2  1/2  -2   3     -40.10956969        11724.871     0.333
   4   2p1/2  1/2   1   3     -40.74325113        61887.230    -0.332
   4   2p3/2  3/2  -2   3     -40.10948324        35186.840     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49432921       -29944.782    -1.000
   4   3s1/2  1/2  -1   3      -4.49355403        29943.969     1.000
                                                     -0.814     0.000

   4   3p3/2 -3/2  -2  14      -2.38708063        -4285.707    -1.000
   4   3p3/2 -1/2  -2   4      -2.38682801        -1440.540    -0.324
   4   3p1/2 -1/2   1   5      -2.46331466        -7552.266     0.324
   4   3p3/2  1/2  -2   3      -2.38657705         1416.876     0.342
   4   3p1/2  1/2   1   3      -2.46356679         7576.114    -0.342
   4   3p3/2  3/2  -2   3      -2.38632773         4285.523     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.077
                                      (S)             1.082
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000082

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094639      -345273.810    -0.997
   5   1s1/2  1/2  -1   2    -109.40094737       345273.811     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066228       -23345.464    -1.000
   5   2s1/2  1/2  -1   2      -6.76066322        23345.465     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152813        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152850        -1181.927    -0.333
   5   2p1/2 -1/2   1   6      -4.00387081        -6008.579     0.333
   5   2p3/2  1/2  -2   6      -3.97152886         1181.993     0.333
   5   2p1/2  1/2   1   2      -4.00387045         6008.513    -0.333
   5   2p3/2  3/2  -2   2      -3.97152922         3545.879     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    -355.63970066     -1761354.466    -0.992
   6   1s1/2  1/2  -1   1    -355.63970003      1761354.468     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15154786      -154129.230    -0.999
   6   2s1/2  1/2  -1   2     -38.15155138       154129.208     0.999
                                                     -0.023     0.000

   6   2p3/2 -3/2  -2  10     -31.28426758       -25846.123    -0.998
   6   2p3/2 -1/2  -2   3     -31.28426842        -8615.331    -0.333
   6   2p1/2 -1/2   1   5     -31.70726312       -45067.524     0.332
   6   2p3/2  1/2  -2   6     -31.28426925         8615.417     0.333
   6   2p1/2  1/2   1   2     -31.70726231        45067.443    -0.332
   6   2p3/2  3/2  -2   2     -31.28427009        25846.119     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38501751       -21243.904    -1.000
   6   3s1/2  1/2  -1   3      -3.38502689        21243.916     1.000
                                                      0.012    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187600        -2971.604    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187887         -990.386    -0.333
   6   3p1/2 -1/2   1   5      -1.70008570        -5196.200     0.333
   6   3p3/2  1/2  -2   3      -1.65188175          990.685     0.333
   6   3p1/2  1/2   1   3      -1.70008280         5195.897    -0.333
   6   3p3/2  3/2  -2   3      -1.65188463         2971.608     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:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04704593     -2023733.545    -0.991
   7   1s1/2  1/2  -1   1    -392.04704564      2023733.538     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00269225      -180158.267    -0.998
   7   2s1/2  1/2  -1   2     -43.00275956       180157.893     0.998
                                                     -0.374     0.000

   7   2p3/2 -3/2  -2   9     -35.60672166       -30276.070    -0.998
   7   2p3/2 -1/2  -2   3     -35.60673924       -10091.156    -0.333
   7   2p1/2 -1/2   1   5     -36.12704747       -53014.190     0.332
   7   2p3/2  1/2  -2   3     -35.60675682        10092.870     0.333
   7   2p1/2  1/2   1   3     -36.12703026        53012.540    -0.332
   7   2p3/2  3/2  -2   2     -35.60677441        30276.007     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94691709       -25404.576    -1.000
   7   3s1/2  1/2  -1   3      -3.94709108        25404.700     1.000
                                                      0.124    -0.000

   7   3p3/2 -3/2  -2  14      -2.02853108        -3603.260    -1.000
   7   3p3/2 -1/2  -2   3      -2.02858756        -1198.308    -0.336
   7   3p1/2 -1/2   1   5      -2.09015752        -6331.797     0.335
   7   3p3/2  1/2  -2   3      -2.02864414         1203.897     0.331
   7   3p1/2  1/2   1   3      -2.09010074         6326.179    -0.331
   7   3p3/2  3/2  -2   3      -2.02870083         3603.290     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.255
                                      (S)            -0.257
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000041

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21426421     -2312161.389    -0.990
   8   1s1/2  1/2  -1   2    -430.21426626      2312161.319     0.990
                                                     -0.070     0.000

   8   2s1/2 -1/2  -1   7     -48.05871559      -209111.304    -0.998
   8   2s1/2  1/2  -1   3     -48.05915488       209108.858     0.998
                                                     -2.447     0.000

   8   2p3/2 -3/2  -2   9     -40.11344428       -35186.973    -0.998
   8   2p3/2 -1/2  -2   3     -40.11355892       -11723.587    -0.333
   8   2p1/2 -1/2   1   5     -40.74727003       -61888.635     0.332
   8   2p3/2  1/2  -2   3     -40.11367361        11734.266     0.332
   8   2p1/2  1/2   1   3     -40.74715788        61878.375    -0.331
   8   2p3/2  3/2  -2   3     -40.11378833        35186.560     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49692786       -29947.831    -1.000
   8   3s1/2  1/2  -1   3      -4.49796033        29948.880     1.000
                                                      1.049    -0.000

   8   3p3/2 -3/2  -2  14      -2.38950545        -4286.550    -1.000
   8   3p3/2 -1/2  -2   4      -2.38983716        -1413.417    -0.345
   8   3p1/2 -1/2   1   5      -2.46693614        -7581.732     0.345
   8   3p3/2  1/2  -2   3      -2.39017175         1444.966     0.321
   8   3p1/2  1/2   1   3      -2.46660003         7549.945    -0.321
   8   3p3/2  3/2  -2   3      -2.39050931         4286.787     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.462
                                      (S)            -1.468
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000106


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874289
                  INT       -0.0317874289     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045479
                  INT       -0.0000045479     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001380
                  INT        0.0000001380     RAT   1.0000000001
 IT   2  charge   DNS       -0.0376995699
                  INT       -0.0376995699     RAT   1.0000000000
 IT   2  spin     DNS        0.0000120665
                  INT        0.0000120665     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000048589
                  INT       -0.0000048589     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169422011
                  INT       -0.0169422011     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001626676
                  INT       -0.0001626676     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000048894
                  INT        0.0000048894     RAT   1.0000000000
 IT   4  charge   DNS        0.0039479445
                  INT        0.0039479445     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003467579
                  INT       -0.0003467579     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000030224
                  INT        0.0000030224     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321088944
                  INT       -0.0321088944     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000024540
                  INT       -0.0000024540     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000424
                  INT       -0.0000000424     RAT   1.0000000015
 IT   6  charge   DNS       -0.0432204484
                  INT       -0.0432204484     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000320032
                  INT       -0.0000320032     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000026507
                  INT        0.0000026507     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277928245
                  INT       -0.0277928245     RAT   1.0000000000
 IT   7  spin     DNS        0.0000918219
                  INT        0.0000918219     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000051612
                  INT       -0.0000051612     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590021
                  INT       -0.0068590021     RAT   1.0000000000
 IT   8  spin     DNS        0.0004105119
                  INT        0.0004105119     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000095963
                  INT       -0.0000095963     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999862704
 <SCF>:     TOTDOSEF    33.5476225867  TOTDOSEFX   33.5476225867

 <CHRDNS>:  TOTNOS       8.9999862704  DQ          -0.0000137296
 <CHRDNS>:  TOTDOS      33.5476225867  TOTDOSX     33.5476225867


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001373 els.
 E_F CORRECTION      0.00000041
 NEW FERMI ENERGY    0.69790550


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.14 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0009   0.0001  -0.00012 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0002   0.0000  -0.00003  0.00000   -0.00
 sum   4.0823   2.9852    0.0011   0.0000  -0.00012 -0.00000    -0.14 v+c   -0.14
 E_band         1.28330092 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0001  -0.0000   0.00000  0.00000    -0.09 s      0.03
  p    2.7676   0.6822   -0.0015   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.5626   2.5978   -0.0303  -0.0003   0.00132 -0.00003    -0.00 cor    0.03
  f    0.4107   0.0670    0.0002   0.0000  -0.00003  0.00000   -0.00
 sum  18.9626   3.9080   -0.0316  -0.0002   0.00132 -0.00003    -0.10 v+c   -0.08
 E_band         2.19481521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0001  -0.0001   0.00000  0.00000    -0.30 s      0.31
  p    2.6212   0.7461   -0.0011  -0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.6838   3.5885   -0.0289  -0.0031   0.00076  0.00005     0.02 cor    0.31
  f    0.3945   0.0638    0.0002   0.0000  -0.00003  0.00000   -0.00
 sum  21.9171   5.0014   -0.0300  -0.0031   0.00076  0.00005    -0.28 v+c    0.03
 E_band         2.84360945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0001   0.00000  0.00000    -0.75 s      1.08
  p    2.5798   0.7836   -0.0009  -0.0001   0.00003 -0.00000     0.00 ns    -0.00
  d   19.6011   4.6030    0.0164  -0.0106  -0.00362  0.00011     0.08 cor    1.08
  f    0.3793   0.0609    0.0002   0.0000  -0.00003  0.00000   -0.00
 sum  22.7793   6.0818    0.0157  -0.0108  -0.00362  0.00011    -0.67 v+c    0.41
 E_band         3.48726600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0002   0.0000  -0.00000 -0.00000     0.11 s      0.00
  p    1.7201   1.5402    0.0003   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0008  -0.0001   0.00009  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2316   2.9978   -0.0006  -0.0001   0.00009  0.00000     0.11 v+c    0.12
 E_band         1.27712138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0002  -0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5837   0.7005    0.0006  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.1375   2.5945    0.0210   0.0000  -0.00092  0.00002     0.00 cor   -0.01
  f    0.4123   0.0676   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.3701   3.9201    0.0216  -0.0001  -0.00092  0.00002     0.02 v+c    0.01
 E_band         2.18008182 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0002   0.0000  -0.00000 -0.00000     0.19 s     -0.26
  p    2.4589   0.7622    0.0005  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.2758   3.5870    0.0281   0.0024  -0.00067 -0.00005    -0.02 cor   -0.26
  f    0.3957   0.0645   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.3653   5.0126    0.0285   0.0024  -0.00068 -0.00004     0.17 v+c   -0.08
 E_band         2.82658683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0002   0.0002  -0.00000 -0.00000     0.91 s     -1.47
  p    2.4312   0.7971    0.0002   0.0002  -0.00001 -0.00000    -0.00 ns     0.01
  d   20.7929   4.6056   -0.0068   0.0140   0.00532 -0.00016    -0.12 cor   -1.46
  f    0.3800   0.0616   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.8425   6.0932   -0.0067   0.0143   0.00532 -0.00016     0.79 v+c   -0.67
 E_band         3.47446984 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0005           -0.00001
 E_band         4.89135065 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231330756720     
 <SCF>:   QEL    21.908023626575556     
 <SCF>:   QEL    23.001413411003817     
 <SCF>:   QEL    24.081826028748758     
 <SCF>:   QEL    12.997752657956044     
 <SCF>:   QEL    21.920064243622619     
 <SCF>:   QEL    23.012570838413026     
 <SCF>:   QEL    24.093238215065114     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843312

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.5755D-05     B =  2.0657D-05
     rms-error for type  2:  V =  1.3444D-05     B =  9.7894D-06
     rms-error for type  3:  V =  7.9104D-06     B =  2.3629D-05
     rms-error for type  4:  V =  2.4215D-05     B =  3.4933D-05
     rms-error for type  5:  V =  1.2053D-05     B =  1.0010D-05
     rms-error for type  6:  V =  1.2622D-05     B =  1.5057D-05
     rms-error for type  7:  V =  2.1453D-05     B =  4.5674D-05
     rms-error for type  8:  V =  3.3876D-05     B =  1.2202D-04
     iter.  67     average:  V =  3.3876D-05     B =  1.2202D-04

     execution time for last iteration        11.200 sec


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


 *******************************************************************************
  67 ERR 0.339E-04 0.122E-03 EF  0.69791  0.00000 D  33.548 M   0.0005  -0.0000
     ETOT      -3090.29843312    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394441     2     2    core     -
          Al     1  13   2  s  1/2      -6.755834     2     4    core     -
          Al     1  13   2  p  1/2      -3.998986
          Al     1  13   2  p  3/2      -3.966653     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633151     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144412     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700190
          Ti     2  22   2  p  3/2     -31.277193     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379643     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695160
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040683     2     2    core     -
          V      3  23   2  s  1/2     -42.996182     2     4    core     -
          V      3  23   2  p  1/2     -36.120519
          V      3  23   2  p  3/2     -35.600227     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210054     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054954     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743216
          Cr     4  24   2  p  3/2     -40.109620     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493942     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400950     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639704     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151551     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707264
          Ti     6  22   2  p  3/2     -31.284271     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385022     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651880     6    18    core     -

          V      7  23   1  s  1/2    -392.047052     2     2    core     -
          V      7  23   2  s  1/2     -43.002729     2     4    core     -
          V      7  23   2  p  1/2     -36.127043
          V      7  23   2  p  3/2     -35.606752     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214276     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058941     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747221
          Cr     8  24   2  p  3/2     -40.113623     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39444185      -345272.826    -0.997
   1   1s1/2  1/2  -1   2    -109.39444066       345272.826     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583502       -23341.915    -1.000
   1   2s1/2  1/2  -1   2      -6.75583378        23341.914     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665345        -3545.030    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665298        -1181.720    -0.333
   1   2p1/2 -1/2   1   5      -3.99898613        -6007.078     0.333
   1   2p3/2  1/2  -2   6      -3.96665251         1181.634     0.333
   1   2p1/2  1/2   1   2      -3.99898660         6007.164    -0.333
   1   2p3/2  3/2  -2   2      -3.96665204         3545.030     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    -355.63315064     -1761354.945    -0.992
   2   1s1/2  1/2  -1   1    -355.63315090      1761354.943     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14441504      -154129.500    -0.999
   2   2s1/2  1/2  -1   2     -38.14440895       154129.535     0.999
                                                      0.034    -0.000

   2   2p3/2 -3/2  -2  10     -31.27719506       -25846.273    -0.998
   2   2p3/2 -1/2  -2   3     -31.27719350        -8615.505    -0.333
   2   2p1/2 -1/2   1   5     -31.70018894       -45067.684     0.332
   2   2p3/2  1/2  -2   2     -31.27719195         8615.346     0.333
   2   2p1/2  1/2   1   2     -31.70019046        45067.837    -0.332
   2   2p3/2  3/2  -2   2     -31.27719040        25846.279     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37965177       -21234.226    -1.000
   2   3s1/2  1/2  -1   3      -3.37963490        21234.215     1.000
                                                     -0.011     0.000

   2   3p3/2 -3/2  -2  14      -1.64700994        -2969.383    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700453         -990.075    -0.333
   2   3p1/2 -1/2   1   5      -1.69515772        -5191.972     0.333
   2   3p3/2  1/2  -2   3      -1.64699913          989.513     0.334
   2   3p1/2  1/2   1   3      -1.69516315         5192.537    -0.333
   2   3p3/2  3/2  -2   3      -1.64699372         2969.380     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:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04068328     -2023733.475    -0.991
   3   1s1/2  1/2  -1   1    -392.04068317      2023733.484     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99622068      -180157.841    -0.998
   3   2s1/2  1/2  -1   3     -42.99614426       180158.263     0.998
                                                      0.422    -0.000

   3   2p3/2 -3/2  -2   9     -35.60025705       -30276.042    -0.998
   3   2p3/2 -1/2  -2   3     -35.60023704       -10093.002    -0.333
   3   2p1/2 -1/2   1   5     -36.12050896       -53012.499     0.332
   3   2p3/2  1/2  -2   3     -35.60021703        10091.051     0.333
   3   2p1/2  1/2   1   3     -36.12052855        53014.378    -0.332
   3   2p3/2  3/2  -2   2     -35.60019702        30276.114     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94173235       -25397.307    -1.000
   3   3s1/2  1/2  -1   3      -3.94153444        25397.171     1.000
                                                     -0.136     0.000

   3   3p3/2 -3/2  -2  14      -2.02369300        -3601.495    -1.000
   3   3p3/2 -1/2  -2   4      -2.02362842        -1203.691    -0.330
   3   3p1/2 -1/2   1   5      -2.08504042        -6322.731     0.330
   3   3p3/2  1/2  -2   3      -2.02356397         1197.324     0.336
   3   3p1/2  1/2   1   3      -2.08510508         6329.130    -0.336
   3   3p3/2  3/2  -2   3      -2.02349965         3601.463     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.293
                                      (S)             0.294
  *********************************************************


          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    -430.21005512     -2312160.601    -0.990
   4   1s1/2  1/2  -1   2    -430.21005309      2312160.651     0.990
                                                      0.050    -0.000

   4   2s1/2 -1/2  -1   7     -48.05510384      -209108.922    -0.998
   4   2s1/2  1/2  -1   3     -48.05480421       209110.588     0.998
                                                      1.666    -0.000

   4   2p3/2 -3/2  -2   9     -40.10973718       -35186.546    -0.998
   4   2p3/2 -1/2  -2   3     -40.10965886       -11732.543    -0.332
   4   2p1/2 -1/2   1   5     -40.74317740       -61879.864     0.331
   4   2p3/2  1/2  -2   3     -40.10958056        11725.252     0.333
   4   2p1/2  1/2   1   3     -40.74325397        61886.870    -0.332
   4   2p3/2  3/2  -2   3     -40.10950228        35186.828     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49429277       -29944.751    -1.000
   4   3s1/2  1/2  -1   3      -4.49359101        29944.013     1.000
                                                     -0.738     0.000

   4   3p3/2 -3/2  -2  14      -2.38704516        -4285.700    -1.000
   4   3p3/2 -1/2  -2   4      -2.38681662        -1439.389    -0.325
   4   3p1/2 -1/2   1   5      -2.46332653        -7553.428     0.325
   4   3p3/2  1/2  -2   3      -2.38658944         1417.967     0.341
   4   3p1/2  1/2   1   3      -2.46355477         7575.017    -0.341
   4   3p3/2  3/2  -2   3      -2.38636360         4285.533     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.974
                                      (S)             0.979
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000074

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094939      -345273.814    -0.997
   5   1s1/2  1/2  -1   2    -109.40095029       345273.815     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066297       -23345.464    -1.000
   5   2s1/2  1/2  -1   2      -6.76066384        23345.465     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152883        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152917        -1181.929    -0.333
   5   2p1/2 -1/2   1   6      -4.00387146        -6008.577     0.333
   5   2p3/2  1/2  -2   6      -3.97152950         1181.990     0.333
   5   2p1/2  1/2   1   2      -4.00387112         6008.516    -0.333
   5   2p3/2  3/2  -2   2      -3.97152984         3545.879     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    -355.63970427     -1761354.469    -0.992
   6   1s1/2  1/2  -1   1    -355.63970369      1761354.471     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15154918      -154129.236    -0.999
   6   2s1/2  1/2  -1   2     -38.15155303       154129.212     0.999
                                                     -0.024     0.000

   6   2p3/2 -3/2  -2  10     -31.28426916       -25846.124    -0.998
   6   2p3/2 -1/2  -2   3     -31.28427009        -8615.326    -0.333
   6   2p1/2 -1/2   1   5     -31.70726491       -45067.531     0.332
   6   2p3/2  1/2  -2   6     -31.28427102         8615.422     0.333
   6   2p1/2  1/2   1   2     -31.70726400        45067.440    -0.332
   6   2p3/2  3/2  -2   2     -31.28427195        25846.120     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38501700       -21243.904    -1.000
   6   3s1/2  1/2  -1   3      -3.38502749        21243.915     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187549        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187875         -990.366    -0.333
   6   3p1/2 -1/2   1   5      -1.70008596        -5196.220     0.333
   6   3p3/2  1/2  -2   3      -1.65188201          990.705     0.333
   6   3p1/2  1/2   1   3      -1.70008268         5195.877    -0.333
   6   3p3/2  3/2  -2   3      -1.65188528         2971.608     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04705197     -2023733.548    -0.991
   7   1s1/2  1/2  -1   1    -392.04705171      2023733.542     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00269930      -180158.253    -0.998
   7   2s1/2  1/2  -1   2     -43.00275928       180157.920     0.998
                                                     -0.333     0.000

   7   2p3/2 -3/2  -2   9     -35.60672825       -30276.068    -0.998
   7   2p3/2 -1/2  -2   4     -35.60674391       -10091.250    -0.333
   7   2p1/2 -1/2   1   5     -36.12705027       -53014.103     0.332
   7   2p3/2  1/2  -2   3     -35.60675958        10092.777     0.333
   7   2p1/2  1/2   1   3     -36.12703494        53012.633    -0.332
   7   2p3/2  3/2  -2   2     -35.60677524        30276.012     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94692688       -25404.586    -1.000
   7   3s1/2  1/2  -1   3      -3.94708189        25404.697     1.000
                                                      0.111    -0.000

   7   3p3/2 -3/2  -2  14      -2.02854058        -3603.262    -1.000
   7   3p3/2 -1/2  -2   3      -2.02859091        -1198.611    -0.335
   7   3p1/2 -1/2   1   5      -2.09015465        -6331.494     0.335
   7   3p3/2  1/2  -2   3      -2.02864132         1203.590     0.331
   7   3p1/2  1/2   1   3      -2.09010408         6326.489    -0.331
   7   3p3/2  3/2  -2   3      -2.02869182         3603.289     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.227
                                      (S)            -0.229
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000037

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21427527     -2312161.392    -0.990
   8   1s1/2  1/2  -1   2    -430.21427710      2312161.328     0.990
                                                     -0.064     0.000

   8   2s1/2 -1/2  -1   7     -48.05874200      -209111.205    -0.998
   8   2s1/2  1/2  -1   3     -48.05914034       209108.986     0.998
                                                     -2.219     0.000

   8   2p3/2 -3/2  -2   9     -40.11346694       -35186.957    -0.998
   8   2p3/2 -1/2  -2   3     -40.11357090       -11724.085    -0.333
   8   2p1/2 -1/2   1   5     -40.74727146       -61888.162     0.332
   8   2p3/2  1/2  -2   3     -40.11367488        11733.768     0.332
   8   2p1/2  1/2   1   3     -40.74716978        61878.860    -0.331
   8   2p3/2  3/2  -2   3     -40.11377890        35186.582     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49697606       -29947.886    -1.000
   8   3s1/2  1/2  -1   3      -4.49791243        29948.837     1.000
                                                      0.951    -0.000

   8   3p3/2 -3/2  -2  14      -2.38955226        -4286.563    -1.000
   8   3p3/2 -1/2  -2   4      -2.38985334        -1414.832    -0.344
   8   3p1/2 -1/2   1   5      -2.46692010        -7580.308     0.343
   8   3p3/2  1/2  -2   3      -2.39015680         1443.445     0.323
   8   3p1/2  1/2   1   3      -2.46661527         7551.480    -0.322
   8   3p3/2  3/2  -2   3      -2.39046270         4286.777     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.326
                                      (S)            -1.332
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000096


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874644
                  INT       -0.0317874644     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000041238
                  INT       -0.0000041238     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001238
                  INT        0.0000001238     RAT   1.0000000004
 IT   2  charge   DNS       -0.0376990930
                  INT       -0.0376990930     RAT   1.0000000000
 IT   2  spin     DNS        0.0000113177
                  INT        0.0000113177     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000044134
                  INT       -0.0000044134     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419756
                  INT       -0.0169419756     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001487804
                  INT       -0.0001487804     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000045217
                  INT        0.0000045217     RAT   1.0000000000
 IT   4  charge   DNS        0.0039479790
                  INT        0.0039479790     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003140485
                  INT       -0.0003140485     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000027737
                  INT        0.0000027737     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089141
                  INT       -0.0321089141     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000022137
                  INT       -0.0000022137     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000416
                  INT       -0.0000000416     RAT   1.0000000006
 IT   6  charge   DNS       -0.0432201734
                  INT       -0.0432201734     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000288613
                  INT       -0.0000288613     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000024020
                  INT        0.0000024020     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277927508
                  INT       -0.0277927508     RAT   1.0000000000
 IT   7  spin     DNS        0.0000826733
                  INT        0.0000826733     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000046246
                  INT       -0.0000046246     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068591593
                  INT       -0.0068591593     RAT   1.0000000000
 IT   8  spin     DNS        0.0003726296
                  INT        0.0003726296     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000086825
                  INT       -0.0000086825     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002244
 <SCF>:     TOTDOSEF    33.5475080039  TOTDOSEFX   33.5475080039

 <CHRDNS>:  TOTNOS       9.0000002244  DQ           0.0000002244
 <CHRDNS>:  TOTDOS      33.5475080039  TOTDOSX     33.5475080039


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000022 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69790549


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0008   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0002   0.0000  -0.00003  0.00000   -0.00
 sum   4.0823   2.9852    0.0010   0.0000  -0.00011 -0.00000    -0.13 v+c   -0.13
 E_band         1.28330100 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0001  -0.0000   0.00000  0.00000    -0.08 s      0.02
  p    2.7675   0.6822   -0.0013   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0274  -0.0002   0.00120 -0.00002    -0.00 cor    0.02
  f    0.4107   0.0670    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.9626   3.9080   -0.0287  -0.0002   0.00120 -0.00002    -0.09 v+c   -0.07
 E_band         2.19481701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0001  -0.0000   0.00000  0.00000    -0.28 s      0.29
  p    2.6211   0.7461   -0.0010  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6837   3.5885   -0.0262  -0.0029   0.00068  0.00004     0.02 cor    0.29
  f    0.3945   0.0638    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.9170   5.0014   -0.0271  -0.0029   0.00068  0.00004    -0.26 v+c    0.03
 E_band         2.84361005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0001   0.00000  0.00000    -0.68 s      0.98
  p    2.5798   0.7836   -0.0008  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.6010   4.6030    0.0148  -0.0096  -0.00327  0.00010     0.08 cor    0.97
  f    0.3793   0.0609    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  22.7792   6.0818    0.0141  -0.0098  -0.00327  0.00010    -0.60 v+c    0.37
 E_band         3.48726520 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0002   0.0000  -0.00000 -0.00000     0.10 s      0.00
  p    1.7201   1.5402    0.0002   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0007  -0.0001   0.00008  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2316   2.9978   -0.0005  -0.0001   0.00008  0.00000     0.10 v+c    0.11
 E_band         1.27712165 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0002  -0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5837   0.7005    0.0005  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0192   0.0001  -0.00084  0.00001     0.00 cor   -0.01
  f    0.4123   0.0676   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.3700   3.9201    0.0197  -0.0000  -0.00084  0.00001     0.02 v+c    0.01
 E_band         2.18008329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0002   0.0000  -0.00000 -0.00000     0.17 s     -0.23
  p    2.4588   0.7622    0.0004  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0255   0.0022  -0.00062 -0.00004    -0.02 cor   -0.23
  f    0.3957   0.0645   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.3652   5.0126    0.0260   0.0021  -0.00062 -0.00004     0.15 v+c   -0.07
 E_band         2.82658718 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0002   0.0001  -0.00000 -0.00000     0.83 s     -1.33
  p    2.4312   0.7971    0.0002   0.0002  -0.00001 -0.00000    -0.00 ns     0.01
  d   20.7929   4.6056   -0.0061   0.0127   0.00483 -0.00015    -0.11 cor   -1.33
  f    0.3800   0.0616   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.8425   6.0932   -0.0060   0.0130   0.00483 -0.00015     0.72 v+c   -0.61
 E_band         3.47446744 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5475   9.0000             0.0005           -0.00001
 E_band         4.89135098 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231527453628     
 <SCF>:   QEL    21.908026895069355     
 <SCF>:   QEL    23.001414249545604     
 <SCF>:   QEL    24.081823482965973     
 <SCF>:   QEL    12.997753579904586     
 <SCF>:   QEL    21.920066926999514     
 <SCF>:   QEL    23.012571238412065     
 <SCF>:   QEL    24.093232656368976     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08182   0.08182   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843313

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.1730D-05     B =  2.1166D-05
     rms-error for type  2:  V =  3.1801D-05     B =  1.2205D-05
     rms-error for type  3:  V =  9.9841D-06     B =  2.7162D-05
     rms-error for type  4:  V =  5.7077D-05     B =  3.4184D-05
     rms-error for type  5:  V =  1.3187D-05     B =  1.0854D-05
     rms-error for type  6:  V =  2.8698D-05     B =  2.0355D-05
     rms-error for type  7:  V =  1.4751D-05     B =  3.8983D-05
     rms-error for type  8:  V =  4.0106D-05     B =  1.1296D-04
     iter.  68     average:  V =  5.7077D-05     B =  1.1296D-04

     execution time for last iteration        11.201 sec


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


 *******************************************************************************
  68 ERR 0.571E-04 0.113E-03 EF  0.69791 -0.00000 D  33.548 M   0.0005  -0.0000
     ETOT      -3090.29843313    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394440     2     2    core     -
          Al     1  13   2  s  1/2      -6.755834     2     4    core     -
          Al     1  13   2  p  1/2      -3.998986
          Al     1  13   2  p  3/2      -3.966653     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633147     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144411     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700188
          Ti     2  22   2  p  3/2     -31.277191     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379643     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695160
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040678     2     2    core     -
          V      3  23   2  s  1/2     -42.996180     2     4    core     -
          V      3  23   2  p  1/2     -36.120516
          V      3  23   2  p  3/2     -35.600224     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210043     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054949     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743210
          Cr     4  24   2  p  3/2     -40.109614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493942     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400948     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639700     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151550     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707263
          Ti     6  22   2  p  3/2     -31.284269     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385022     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651880     6    18    core     -

          V      7  23   1  s  1/2    -392.047046     2     2    core     -
          V      7  23   2  s  1/2     -43.002726     2     4    core     -
          V      7  23   2  p  1/2     -36.127039
          V      7  23   2  p  3/2     -35.606749     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214266     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058936     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747215
          Cr     8  24   2  p  3/2     -40.113617     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39444047      -345272.824    -0.997
   1   1s1/2  1/2  -1   2    -109.39443924       345272.824     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583498       -23341.915    -1.000
   1   2s1/2  1/2  -1   2      -6.75583369        23341.914     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665340        -3545.030    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665291        -1181.721    -0.333
   1   2p1/2 -1/2   1   5      -3.99898604        -6007.076     0.333
   1   2p3/2  1/2  -2   6      -3.96665242         1181.632     0.333
   1   2p1/2  1/2   1   2      -3.99898653         6007.166    -0.333
   1   2p3/2  3/2  -2   2      -3.96665193         3545.029     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    -355.63314727     -1761354.942    -0.992
   2   1s1/2  1/2  -1   1    -355.63314754      1761354.940     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14441403      -154129.495    -0.999
   2   2s1/2  1/2  -1   2     -38.14440761       154129.531     0.999
                                                      0.036    -0.000

   2   2p3/2 -3/2  -2  10     -31.27719377       -25846.272    -0.998
   2   2p3/2 -1/2  -2   3     -31.27719213        -8615.509    -0.333
   2   2p1/2 -1/2   1   5     -31.70018746       -45067.678     0.332
   2   2p3/2  1/2  -2   2     -31.27719049         8615.341     0.333
   2   2p1/2  1/2   1   2     -31.70018906        45067.839    -0.332
   2   2p3/2  3/2  -2   2     -31.27718884        25846.278     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37965235       -21234.226    -1.000
   2   3s1/2  1/2  -1   3      -3.37963449        21234.215     1.000
                                                     -0.011     0.000

   2   3p3/2 -3/2  -2  14      -1.64701047        -2969.383    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700475         -990.091    -0.333
   2   3p1/2 -1/2   1   5      -1.69515762        -5191.956     0.333
   2   3p3/2  1/2  -2   3      -1.64699902          989.497     0.334
   2   3p1/2  1/2   1   3      -1.69516337         5192.554    -0.333
   2   3p3/2  3/2  -2   3      -1.64699330         2969.380     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04067779     -2023733.472    -0.991
   3   1s1/2  1/2  -1   1    -392.04067767      2023733.480     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99621855      -180157.831    -0.998
   3   2s1/2  1/2  -1   3     -42.99614084       180158.260     0.998
                                                      0.429    -0.000

   3   2p3/2 -3/2  -2   9     -35.60025446       -30276.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.60023411       -10093.018    -0.333
   3   2p1/2 -1/2   1   5     -36.12050567       -53012.481     0.332
   3   2p3/2  1/2  -2   3     -35.60021376        10091.033     0.333
   3   2p1/2  1/2   1   3     -36.12052559        53014.392    -0.332
   3   2p3/2  3/2  -2   2     -35.60019342        30276.113     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94173380       -25397.306    -1.000
   3   3s1/2  1/2  -1   3      -3.94153255        25397.167     1.000
                                                     -0.138     0.000

   3   3p3/2 -3/2  -2  14      -2.02369446        -3601.495    -1.000
   3   3p3/2 -1/2  -2   4      -2.02362878        -1203.745    -0.330
   3   3p1/2 -1/2   1   5      -2.08503969        -6322.675     0.330
   3   3p3/2  1/2  -2   3      -2.02356323         1197.271     0.336
   3   3p1/2  1/2   1   3      -2.08510544         6329.182    -0.336
   3   3p3/2  3/2  -2   3      -2.02349783         3601.462     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.298
                                      (S)             0.300
  *********************************************************


          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    -430.21004441     -2312160.594    -0.990
   4   1s1/2  1/2  -1   2    -430.21004233      2312160.645     0.990
                                                      0.051    -0.000

   4   2s1/2 -1/2  -1   7     -48.05510319      -209108.882    -0.998
   4   2s1/2  1/2  -1   3     -48.05479414       209110.601     0.998
                                                      1.719    -0.000

   4   2p3/2 -3/2  -2   9     -40.10973482       -35186.539    -0.998
   4   2p3/2 -1/2  -2   3     -40.10965404       -11732.657    -0.332
   4   2p1/2 -1/2   1   5     -40.74317010       -61879.749     0.331
   4   2p3/2  1/2  -2   3     -40.10957328        11725.137     0.333
   4   2p1/2  1/2   1   3     -40.74324908        61886.975    -0.332
   4   2p3/2  3/2  -2   3     -40.10949255        35186.829     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49430353       -29944.756    -1.000
   4   3s1/2  1/2  -1   3      -4.49357961        29943.996     1.000
                                                     -0.760     0.000

   4   3p3/2 -3/2  -2  14      -2.38705567        -4285.702    -1.000
   4   3p3/2 -1/2  -2   4      -2.38681986        -1439.736    -0.325
   4   3p1/2 -1/2   1   5      -2.46332273        -7553.076     0.325
   4   3p3/2  1/2  -2   3      -2.38658550         1417.637     0.341
   4   3p1/2  1/2   1   3      -2.46355818         7575.347    -0.341
   4   3p3/2  3/2  -2   3      -2.38635257         4285.530     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.005
                                      (S)             1.010
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000076

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094772      -345273.812    -0.997
   5   1s1/2  1/2  -1   2    -109.40094864       345273.812     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066260       -23345.464    -1.000
   5   2s1/2  1/2  -1   2      -6.76066348        23345.464     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152845        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152879        -1181.929    -0.333
   5   2p1/2 -1/2   1   6      -4.00387109        -6008.577     0.333
   5   2p3/2  1/2  -2   6      -3.97152913         1181.991     0.333
   5   2p1/2  1/2   1   2      -4.00387075         6008.515    -0.333
   5   2p3/2  3/2  -2   2      -3.97152947         3545.879     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    -355.63970045     -1761354.466    -0.992
   6   1s1/2  1/2  -1   1    -355.63969985      1761354.468     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15154789      -154129.230    -0.999
   6   2s1/2  1/2  -1   2     -38.15155152       154129.207     0.999
                                                     -0.023     0.000

   6   2p3/2 -3/2  -2  10     -31.28426759       -25846.123    -0.998
   6   2p3/2 -1/2  -2   3     -31.28426846        -8615.329    -0.333
   6   2p1/2 -1/2   1   5     -31.70726319       -45067.526     0.332
   6   2p3/2  1/2  -2   6     -31.28426933         8615.418     0.333
   6   2p1/2  1/2   1   2     -31.70726234        45067.441    -0.332
   6   2p3/2  3/2  -2   2     -31.28427020        25846.119     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38501734       -21243.904    -1.000
   6   3s1/2  1/2  -1   3      -3.38502711        21243.915     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187582        -2971.604    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187884         -990.379    -0.333
   6   3p1/2 -1/2   1   5      -1.70008581        -5196.207     0.333
   6   3p3/2  1/2  -2   3      -1.65188186          990.692     0.333
   6   3p1/2  1/2   1   3      -1.70008277         5195.890    -0.333
   6   3p3/2  3/2  -2   3      -1.65188488         2971.608     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:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04704621     -2023733.544    -0.991
   7   1s1/2  1/2  -1   1    -392.04704594      2023733.538     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00269516      -180158.254    -0.998
   7   2s1/2  1/2  -1   2     -43.00275771       180157.906     0.998
                                                     -0.347     0.000

   7   2p3/2 -3/2  -2   9     -35.60672404       -30276.068    -0.998
   7   2p3/2 -1/2  -2   4     -35.60674038       -10091.216    -0.333
   7   2p1/2 -1/2   1   5     -36.12704738       -53014.132     0.332
   7   2p3/2  1/2  -2   3     -35.60675672        10092.809     0.333
   7   2p1/2  1/2   1   3     -36.12703139        53012.599    -0.332
   7   2p3/2  3/2  -2   2     -35.60677305        30276.009     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94692329       -25404.581    -1.000
   7   3s1/2  1/2  -1   3      -3.94708496        25404.696     1.000
                                                      0.115    -0.000

   7   3p3/2 -3/2  -2  14      -2.02853711        -3603.261    -1.000
   7   3p3/2 -1/2  -2   3      -2.02858960        -1198.505    -0.335
   7   3p1/2 -1/2   1   5      -2.09015552        -6331.600     0.335
   7   3p3/2  1/2  -2   3      -2.02864218         1203.698     0.331
   7   3p1/2  1/2   1   3      -2.09010277         6326.379    -0.331
   7   3p3/2  3/2  -2   3      -2.02869485         3603.289     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.237
                                      (S)            -0.239
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000038

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21426458     -2312161.385    -0.990
   8   1s1/2  1/2  -1   2    -430.21426648      2312161.320     0.990
                                                     -0.066     0.000

   8   2s1/2 -1/2  -1   7     -48.05873048      -209111.227    -0.998
   8   2s1/2  1/2  -1   3     -48.05914149       209108.937     0.998
                                                     -2.289     0.000

   8   2p3/2 -3/2  -2   9     -40.11345610       -35186.960    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356336       -11723.930    -0.333
   8   2p1/2 -1/2   1   5     -40.74726715       -61888.305     0.332
   8   2p3/2  1/2  -2   3     -40.11367066        11733.922     0.332
   8   2p1/2  1/2   1   3     -40.74716223        61878.706    -0.331
   8   2p3/2  3/2  -2   3     -40.11377800        35186.574     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49696089       -29947.866    -1.000
   8   3s1/2  1/2  -1   3      -4.49792697        29948.847     1.000
                                                      0.981    -0.000

   8   3p3/2 -3/2  -2  14      -2.38953755        -4286.558    -1.000
   8   3p3/2 -1/2  -2   4      -2.38984810        -1414.394    -0.344
   8   3p1/2 -1/2   1   5      -2.46692480        -7580.747     0.344
   8   3p3/2  1/2  -2   3      -2.39016119         1443.914     0.322
   8   3p1/2  1/2   1   3      -2.46661030         7551.005    -0.322
   8   3p3/2  3/2  -2   3      -2.39047686         4286.780     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.368
                                      (S)            -1.374
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000099


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874638
                  INT       -0.0317874638     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000042607
                  INT       -0.0000042607     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001286
                  INT        0.0000001286     RAT   1.0000000001
 IT   2  charge   DNS       -0.0376991566
                  INT       -0.0376991566     RAT   1.0000000000
 IT   2  spin     DNS        0.0000114944
                  INT        0.0000114944     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000045533
                  INT       -0.0000045533     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419907
                  INT       -0.0169419907     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001528967
                  INT       -0.0001528967     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000046190
                  INT        0.0000046190     RAT   1.0000000000
 IT   4  charge   DNS        0.0039479665
                  INT        0.0039479665     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003241010
                  INT       -0.0003241010     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000028435
                  INT        0.0000028435     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089147
                  INT       -0.0321089147     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000022933
                  INT       -0.0000022933     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000414
                  INT       -0.0000000414     RAT   1.0000000003
 IT   6  charge   DNS       -0.0432202140
                  INT       -0.0432202140     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000298915
                  INT       -0.0000298915     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000024769
                  INT        0.0000024769     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277927535
                  INT       -0.0277927535     RAT   1.0000000000
 IT   7  spin     DNS        0.0000856029
                  INT        0.0000856029     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000048047
                  INT       -0.0000048047     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068591728
                  INT       -0.0068591728     RAT   1.0000000000
 IT   8  spin     DNS        0.0003841706
                  INT        0.0003841706     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000089690
                  INT       -0.0000089690     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993732
 <SCF>:     TOTDOSEF    33.5475072304  TOTDOSEFX   33.5475072304

 <CHRDNS>:  TOTNOS       8.9999993732  DQ          -0.0000006268
 <CHRDNS>:  TOTDOS      33.5475072304  TOTDOSX     33.5475072304


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000063 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69790551


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.13 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0008   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0002   0.0000  -0.00003  0.00000   -0.00
 sum   4.0823   2.9852    0.0010   0.0000  -0.00011 -0.00000    -0.13 v+c   -0.13
 E_band         1.28330105 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0001  -0.0000   0.00000  0.00000    -0.09 s      0.02
  p    2.7675   0.6822   -0.0014   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0283  -0.0003   0.00124 -0.00002    -0.00 cor    0.02
  f    0.4107   0.0670    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.9626   3.9080   -0.0296  -0.0002   0.00124 -0.00003    -0.09 v+c   -0.07
 E_band         2.19481702 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0001  -0.0001   0.00000  0.00000    -0.29 s      0.30
  p    2.6211   0.7461   -0.0011  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6837   3.5885   -0.0270  -0.0029   0.00071  0.00005     0.02 cor    0.30
  f    0.3945   0.0638    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.9170   5.0014   -0.0280  -0.0030   0.00071  0.00004    -0.27 v+c    0.03
 E_band         2.84361008 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0001   0.00000  0.00000    -0.70 s      1.01
  p    2.5798   0.7836   -0.0008  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.6010   4.6030    0.0153  -0.0099  -0.00338  0.00010     0.08 cor    1.01
  f    0.3793   0.0609    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  22.7792   6.0818    0.0146  -0.0101  -0.00338  0.00010    -0.62 v+c    0.38
 E_band         3.48726559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0002   0.0000  -0.00000 -0.00000     0.11 s      0.00
  p    1.7201   1.5402    0.0002   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0007  -0.0001   0.00009  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2316   2.9978   -0.0005  -0.0001   0.00008  0.00000     0.11 v+c    0.11
 E_band         1.27712159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0002  -0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5837   0.7005    0.0005  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0197   0.0000  -0.00086  0.00001     0.00 cor   -0.01
  f    0.4123   0.0676   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.3700   3.9201    0.0202  -0.0001  -0.00086  0.00002     0.02 v+c    0.01
 E_band         2.18008309 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0002   0.0000  -0.00000 -0.00000     0.18 s     -0.24
  p    2.4588   0.7622    0.0004  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0263   0.0022  -0.00063 -0.00004    -0.02 cor   -0.24
  f    0.3957   0.0645   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.3652   5.0126    0.0267   0.0022  -0.00063 -0.00004     0.16 v+c   -0.08
 E_band         2.82658708 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0002   0.0001  -0.00000 -0.00000     0.85 s     -1.37
  p    2.4312   0.7971    0.0002   0.0002  -0.00001 -0.00000    -0.00 ns     0.01
  d   20.7929   4.6056   -0.0063   0.0131   0.00498 -0.00015    -0.11 cor   -1.37
  f    0.3800   0.0616   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.8425   6.0932   -0.0062   0.0134   0.00498 -0.00015     0.74 v+c   -0.63
 E_band         3.47446717 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5475   9.0000             0.0005           -0.00001
 E_band         4.89135094 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231578521690     
 <SCF>:   QEL    21.908026672131090     
 <SCF>:   QEL    23.001414280917182     
 <SCF>:   QEL    24.081824563261119     
 <SCF>:   QEL    12.997753229915959     
 <SCF>:   QEL    21.920066411895544     
 <SCF>:   QEL    23.012571165988231     
 <SCF>:   QEL    24.093232606620266     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08182   0.08182   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843313

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.3993D-05     B =  2.0549D-05
     rms-error for type  2:  V =  2.3311D-05     B =  1.1018D-05
     rms-error for type  3:  V =  8.4149D-06     B =  2.5169D-05
     rms-error for type  4:  V =  4.5179D-05     B =  3.3788D-05
     rms-error for type  5:  V =  1.3852D-05     B =  1.0201D-05
     rms-error for type  6:  V =  2.2978D-05     B =  1.7633D-05
     rms-error for type  7:  V =  1.2069D-05     B =  4.1977D-05
     rms-error for type  8:  V =  3.7138D-05     B =  1.1515D-04
     iter.  69     average:  V =  4.5179D-05     B =  1.1515D-04

     execution time for last iteration        11.212 sec


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


 *******************************************************************************
  69 ERR 0.452E-04 0.115E-03 EF  0.69791  0.00000 D  33.548 M   0.0005  -0.0000
     ETOT      -3090.29843313    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394439     2     2    core     -
          Al     1  13   2  s  1/2      -6.755834     2     4    core     -
          Al     1  13   2  p  1/2      -3.998986
          Al     1  13   2  p  3/2      -3.966653     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633142     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144408     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700186
          Ti     2  22   2  p  3/2     -31.277189     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379643     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695160
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040670     2     2    core     -
          V      3  23   2  s  1/2     -42.996176     2     4    core     -
          V      3  23   2  p  1/2     -36.120512
          V      3  23   2  p  3/2     -35.600220     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210030     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054942     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743202
          Cr     4  24   2  p  3/2     -40.109606     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400946     2     2    core     -
          Al     5  13   2  s  1/2      -6.760662     2     4    core     -
          Al     5  13   2  p  1/2      -4.003870
          Al     5  13   2  p  3/2      -3.971528     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639694     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151547     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707260
          Ti     6  22   2  p  3/2     -31.284266     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385022     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651880     6    18    core     -

          V      7  23   1  s  1/2    -392.047039     2     2    core     -
          V      7  23   2  s  1/2     -43.002723     2     4    core     -
          V      7  23   2  p  1/2     -36.127035
          V      7  23   2  p  3/2     -35.606745     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214252     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058930     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747208
          Cr     8  24   2  p  3/2     -40.113610     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497443     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443924      -345272.822    -0.997
   1   1s1/2  1/2  -1   2    -109.39443803       345272.822     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583486       -23341.914    -1.000
   1   2s1/2  1/2  -1   2      -6.75583360        23341.913     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665325        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665277        -1181.720    -0.333
   1   2p1/2 -1/2   1   5      -3.99898591        -6007.077     0.333
   1   2p3/2  1/2  -2   6      -3.96665229         1181.633     0.333
   1   2p1/2  1/2   1   2      -3.99898639         6007.165    -0.333
   1   2p3/2  3/2  -2   2      -3.96665181         3545.029     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    -355.63314160     -1761354.938    -0.992
   2   1s1/2  1/2  -1   1    -355.63314186      1761354.936     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14441164      -154129.489    -0.999
   2   2s1/2  1/2  -1   2     -38.14440536       154129.525     0.999
                                                      0.036    -0.000

   2   2p3/2 -3/2  -2  10     -31.27719103       -25846.270    -0.998
   2   2p3/2 -1/2  -2   3     -31.27718942        -8615.507    -0.333
   2   2p1/2 -1/2   1   5     -31.70018475       -45067.677     0.332
   2   2p3/2  1/2  -2   2     -31.27718781         8615.342     0.333
   2   2p1/2  1/2   1   2     -31.70018633        45067.835    -0.332
   2   2p3/2  3/2  -2   2     -31.27718620        25846.277     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37965188       -21234.225    -1.000
   2   3s1/2  1/2  -1   3      -3.37963441        21234.214     1.000
                                                     -0.011     0.000

   2   3p3/2 -3/2  -2  14      -1.64701003        -2969.383    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700442         -990.085    -0.333
   2   3p1/2 -1/2   1   5      -1.69515741        -5191.961     0.333
   2   3p3/2  1/2  -2   3      -1.64699882          989.503     0.334
   2   3p1/2  1/2   1   3      -1.69516304         5192.547    -0.333
   2   3p3/2  3/2  -2   3      -1.64699322         2969.379     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04067048     -2023733.467    -0.991
   3   1s1/2  1/2  -1   1    -392.04067036      2023733.475     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99621387      -180157.829    -0.998
   3   2s1/2  1/2  -1   2     -42.99613849       180158.246     0.998
                                                      0.416    -0.000

   3   2p3/2 -3/2  -2   9     -35.60024959       -30276.039    -0.998
   3   2p3/2 -1/2  -2   3     -35.60022985       -10092.988    -0.333
   3   2p1/2 -1/2   1   5     -36.12050198       -53012.506     0.332
   3   2p3/2  1/2  -2   3     -35.60021011        10091.063     0.333
   3   2p1/2  1/2   1   3     -36.12052130        53014.360    -0.332
   3   2p3/2  3/2  -2   2     -35.60019037        30276.110     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94173036       -25397.300    -1.000
   3   3s1/2  1/2  -1   3      -3.94153514        25397.166     1.000
                                                     -0.134     0.000

   3   3p3/2 -3/2  -2  14      -2.02369114        -3601.494    -1.000
   3   3p3/2 -1/2  -2   4      -2.02362743        -1203.647    -0.330
   3   3p1/2 -1/2   1   5      -2.08504028        -6322.773     0.330
   3   3p3/2  1/2  -2   3      -2.02356385         1197.367     0.336
   3   3p1/2  1/2   1   3      -2.08510406         6329.084    -0.336
   3   3p3/2  3/2  -2   3      -2.02350040         3601.462     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.289
                                      (S)             0.291
  *********************************************************


          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    -430.21003077     -2312160.584    -0.990
   4   1s1/2  1/2  -1   2    -430.21002876      2312160.634     0.990
                                                      0.050    -0.000

   4   2s1/2 -1/2  -1   7     -48.05509210      -209108.892    -0.998
   4   2s1/2  1/2  -1   3     -48.05479239       209110.559     0.998
                                                      1.667    -0.000

   4   2p3/2 -3/2  -2   9     -40.10972387       -35186.540    -0.998
   4   2p3/2 -1/2  -2   3     -40.10964553       -11732.542    -0.332
   4   2p1/2 -1/2   1   5     -40.74316393       -61879.852     0.331
   4   2p3/2  1/2  -2   3     -40.10956721        11725.249     0.333
   4   2p1/2  1/2   1   3     -40.74324052        61886.859    -0.332
   4   2p3/2  3/2  -2   3     -40.10948892        35186.821     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49429207       -29944.738    -1.000
   4   3s1/2  1/2  -1   3      -4.49359003        29944.000     1.000
                                                     -0.737     0.000

   4   3p3/2 -3/2  -2  14      -2.38704460        -4285.698    -1.000
   4   3p3/2 -1/2  -2   4      -2.38681596        -1439.393    -0.325
   4   3p1/2 -1/2   1   5      -2.46332573        -7553.419     0.325
   4   3p3/2  1/2  -2   3      -2.38658868         1417.962     0.341
   4   3p1/2  1/2   1   3      -2.46355407         7575.017    -0.341
   4   3p3/2  3/2  -2   3      -2.38636275         4285.531     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.975
                                      (S)             0.979
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000074

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094592      -345273.810    -0.997
   5   1s1/2  1/2  -1   2    -109.40094681       345273.811     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066185       -23345.464    -1.000
   5   2s1/2  1/2  -1   2      -6.76066270        23345.464     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152769        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152801        -1181.930    -0.333
   5   2p1/2 -1/2   1   6      -4.00387029        -6008.576     0.333
   5   2p3/2  1/2  -2   6      -3.97152834         1181.990     0.333
   5   2p1/2  1/2   1   2      -4.00386997         6008.516    -0.333
   5   2p3/2  3/2  -2   2      -3.97152867         3545.879     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    -355.63969469     -1761354.461    -0.992
   6   1s1/2  1/2  -1   1    -355.63969411      1761354.463     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15154562      -154129.223    -0.999
   6   2s1/2  1/2  -1   2     -38.15154904       154129.202     0.999
                                                     -0.022     0.000

   6   2p3/2 -3/2  -2  10     -31.28426492       -25846.122    -0.998
   6   2p3/2 -1/2  -2   3     -31.28426574        -8615.331    -0.333
   6   2p1/2 -1/2   1   5     -31.70726039       -45067.521     0.332
   6   2p3/2  1/2  -2   6     -31.28426656         8615.415     0.333
   6   2p1/2  1/2   1   2     -31.70725960        45067.441    -0.332
   6   2p3/2  3/2  -2   2     -31.28426737        25846.118     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38501727       -21243.902    -1.000
   6   3s1/2  1/2  -1   3      -3.38502645        21243.913     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187574        -2971.604    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187858         -990.388    -0.333
   6   3p1/2 -1/2   1   5      -1.70008535        -5196.197     0.333
   6   3p3/2  1/2  -2   3      -1.65188141          990.683     0.333
   6   3p1/2  1/2   1   3      -1.70008250         5195.899    -0.333
   6   3p3/2  3/2  -2   3      -1.65188424         2971.608     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:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04703882     -2023733.539    -0.991
   7   1s1/2  1/2  -1   1    -392.04703855      2023733.533     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00269216      -180158.242    -0.998
   7   2s1/2  1/2  -1   2     -43.00275363       180157.901     0.998
                                                     -0.341     0.000

   7   2p3/2 -3/2  -2   9     -35.60672048       -30276.065    -0.998
   7   2p3/2 -1/2  -2   4     -35.60673653       -10091.230    -0.333
   7   2p1/2 -1/2   1   5     -36.12704321       -53014.115     0.332
   7   2p3/2  1/2  -2   3     -35.60675258        10092.795     0.333
   7   2p1/2  1/2   1   3     -36.12702750        53012.609    -0.332
   7   2p3/2  3/2  -2   2     -35.60676864        30276.008     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94692421       -25404.578    -1.000
   7   3s1/2  1/2  -1   3      -3.94708309        25404.692     1.000
                                                      0.113    -0.000

   7   3p3/2 -3/2  -2  14      -2.02853805        -3603.260    -1.000
   7   3p3/2 -1/2  -2   3      -2.02858964        -1198.549    -0.335
   7   3p1/2 -1/2   1   5      -2.09015463        -6331.554     0.335
   7   3p3/2  1/2  -2   3      -2.02864131         1203.653     0.331
   7   3p1/2  1/2   1   3      -2.09010279         6326.423    -0.331
   7   3p3/2  3/2  -2   3      -2.02869307         3603.288     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.233
                                      (S)            -0.234
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000038

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21425125     -2312161.375    -0.990
   8   1s1/2  1/2  -1   2    -430.21425311      2312161.310     0.990
                                                     -0.064     0.000

   8   2s1/2 -1/2  -1   7     -48.05872999      -209111.179    -0.998
   8   2s1/2  1/2  -1   3     -48.05912973       209108.952     0.998
                                                     -2.227     0.000

   8   2p3/2 -3/2  -2   9     -40.11345352       -35186.951    -0.998
   8   2p3/2 -1/2  -2   3     -40.11355784       -11724.066    -0.333
   8   2p1/2 -1/2   1   5     -40.74725865       -61888.167     0.332
   8   2p3/2  1/2  -2   3     -40.11366220        11733.783     0.332
   8   2p1/2  1/2   1   3     -40.74715660        61878.832    -0.331
   8   2p3/2  3/2  -2   3     -40.11376659        35186.575     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49697369       -29947.873    -1.000
   8   3s1/2  1/2  -1   3      -4.49791326        29948.827     1.000
                                                      0.955    -0.000

   8   3p3/2 -3/2  -2  14      -2.38955004        -4286.560    -1.000
   8   3p3/2 -1/2  -2   4      -2.38985214        -1414.784    -0.344
   8   3p1/2 -1/2   1   5      -2.46691992        -7580.352     0.344
   8   3p3/2  1/2  -2   3      -2.39015663         1443.495     0.323
   8   3p1/2  1/2   1   3      -2.46661405         7551.425    -0.322
   8   3p3/2  3/2  -2   3      -2.39046358         4286.776     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.330
                                      (S)            -1.336
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000097


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874623
                  INT       -0.0317874623     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000041650
                  INT       -0.0000041650     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001262
                  INT        0.0000001262     RAT   1.0000000005
 IT   2  charge   DNS       -0.0376992292
                  INT       -0.0376992292     RAT   1.0000000000
 IT   2  spin     DNS        0.0000111754
                  INT        0.0000111754     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000044395
                  INT       -0.0000044395     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169420437
                  INT       -0.0169420437     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001486104
                  INT       -0.0001486104     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000044726
                  INT        0.0000044726     RAT   1.0000000000
 IT   4  charge   DNS        0.0039480003
                  INT        0.0039480003     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003149193
                  INT       -0.0003149193     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000027571
                  INT        0.0000027571     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089105
                  INT       -0.0321089105     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000022432
                  INT       -0.0000022432     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000398
                  INT       -0.0000000398     RAT   1.0000000004
 IT   6  charge   DNS       -0.0432202673
                  INT       -0.0432202673     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000291836
                  INT       -0.0000291836     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000024009
                  INT        0.0000024009     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277927886
                  INT       -0.0277927886     RAT   1.0000000000
 IT   7  spin     DNS        0.0000833863
                  INT        0.0000833863     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000046996
                  INT       -0.0000046996     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068591447
                  INT       -0.0068591447     RAT   1.0000000000
 IT   8  spin     DNS        0.0003732408
                  INT        0.0003732408     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000087283
                  INT       -0.0000087283     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999962783
 <SCF>:     TOTDOSEF    33.5475199473  TOTDOSEFX   33.5475199473

 <CHRDNS>:  TOTNOS       8.9999962783  DQ          -0.0000037217
 <CHRDNS>:  TOTDOS      33.5475199473  TOTDOSX     33.5475199473


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000372 els.
 E_F CORRECTION      0.00000011
 NEW FERMI ENERGY    0.69790562


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.13 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0008   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0002   0.0000  -0.00003  0.00000   -0.00
 sum   4.0823   2.9852    0.0010   0.0000  -0.00011 -0.00000    -0.13 v+c   -0.13
 E_band         1.28330147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0001  -0.0000   0.00000  0.00000    -0.08 s      0.02
  p    2.7675   0.6822   -0.0013   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0276  -0.0002   0.00120 -0.00002    -0.00 cor    0.02
  f    0.4107   0.0670    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.9626   3.9080   -0.0288  -0.0002   0.00120 -0.00002    -0.09 v+c   -0.07
 E_band         2.19481693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0001  -0.0000   0.00000  0.00000    -0.28 s      0.29
  p    2.6211   0.7461   -0.0010  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6837   3.5885   -0.0263  -0.0029   0.00069  0.00004     0.02 cor    0.29
  f    0.3945   0.0638    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.9171   5.0014   -0.0273  -0.0029   0.00069  0.00004    -0.26 v+c    0.03
 E_band         2.84361025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0001   0.00000  0.00000    -0.68 s      0.98
  p    2.5798   0.7836   -0.0008  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.6010   4.6030    0.0148  -0.0096  -0.00327  0.00010     0.08 cor    0.98
  f    0.3793   0.0609    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  22.7792   6.0818    0.0141  -0.0098  -0.00327  0.00010    -0.61 v+c    0.37
 E_band         3.48726688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0002   0.0000  -0.00000 -0.00000     0.10 s      0.00
  p    1.7201   1.5402    0.0002   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0007  -0.0001   0.00008  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2316   2.9978   -0.0005  -0.0001   0.00008  0.00000     0.10 v+c    0.10
 E_band         1.27712164 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0002  -0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5837   0.7005    0.0005  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0191   0.0000  -0.00084  0.00001     0.00 cor   -0.01
  f    0.4123   0.0676   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.3700   3.9201    0.0196  -0.0001  -0.00084  0.00001     0.01 v+c    0.01
 E_band         2.18008262 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0002   0.0000  -0.00000 -0.00000     0.17 s     -0.23
  p    2.4588   0.7622    0.0004  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0255   0.0022  -0.00061 -0.00004    -0.02 cor   -0.23
  f    0.3957   0.0645   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.3652   5.0126    0.0259   0.0022  -0.00061 -0.00004     0.16 v+c   -0.08
 E_band         2.82658712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6290    0.0002   0.0001  -0.00000 -0.00000     0.83 s     -1.34
  p    2.4312   0.7971    0.0001   0.0002  -0.00001 -0.00000    -0.00 ns     0.01
  d   20.7929   4.6056   -0.0062   0.0128   0.00484 -0.00015    -0.11 cor   -1.33
  f    0.3800   0.0616   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.8425   6.0932   -0.0060   0.0130   0.00485 -0.00015     0.72 v+c   -0.61
 E_band         3.47446851 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5475   9.0000             0.0005           -0.00001
 E_band         4.89135162 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232028814034     
 <SCF>:   QEL    21.908025770780345     
 <SCF>:   QEL    23.001413936024726     
 <SCF>:   QEL    24.081826208118201     
 <SCF>:   QEL    12.997752255174289     
 <SCF>:   QEL    21.920065001863527     
 <SCF>:   QEL    23.012570807558678     
 <SCF>:   QEL    24.093234308582176     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843313

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.3119D-05     B =  1.9855D-05
     rms-error for type  2:  V =  8.9386D-06     B =  1.0593D-05
     rms-error for type  3:  V =  8.1361D-06     B =  2.3786D-05
     rms-error for type  4:  V =  2.8540D-05     B =  3.2851D-05
     rms-error for type  5:  V =  1.0052D-05     B =  9.7523D-06
     rms-error for type  6:  V =  8.6555D-06     B =  1.6525D-05
     rms-error for type  7:  V =  1.2264D-05     B =  4.2993D-05
     rms-error for type  8:  V =  1.8463D-05     B =  1.1240D-04
     iter.  70     average:  V =  2.8540D-05     B =  1.1240D-04

     execution time for last iteration        11.207 sec


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


 *******************************************************************************
  70 ERR 0.285E-04 0.112E-03 EF  0.69791  0.00000 D  33.548 M   0.0005  -0.0000
     ETOT      -3090.29843313    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394439     2     2    core     -
          Al     1  13   2  s  1/2      -6.755834     2     4    core     -
          Al     1  13   2  p  1/2      -3.998986
          Al     1  13   2  p  3/2      -3.966653     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633137     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144407     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700184
          Ti     2  22   2  p  3/2     -31.277187     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379643     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695160
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040667     2     2    core     -
          V      3  23   2  s  1/2     -42.996175     2     4    core     -
          V      3  23   2  p  1/2     -36.120510
          V      3  23   2  p  3/2     -35.600219     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210023     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054940     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743199
          Cr     4  24   2  p  3/2     -40.109604     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400947     2     2    core     -
          Al     5  13   2  s  1/2      -6.760662     2     4    core     -
          Al     5  13   2  p  1/2      -4.003870
          Al     5  13   2  p  3/2      -3.971528     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639691     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151546     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707259
          Ti     6  22   2  p  3/2     -31.284265     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385022     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651880     6    18    core     -

          V      7  23   1  s  1/2    -392.047035     2     2    core     -
          V      7  23   2  s  1/2     -43.002722     2     4    core     -
          V      7  23   2  p  1/2     -36.127034
          V      7  23   2  p  3/2     -35.606743     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214245     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058928     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747205
          Cr     8  24   2  p  3/2     -40.113608     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443973      -345272.823    -0.997
   1   1s1/2  1/2  -1   2    -109.39443861       345272.823     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583505       -23341.914    -1.000
   1   2s1/2  1/2  -1   2      -6.75583388        23341.913     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665341        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665297        -1181.717    -0.333
   1   2p1/2 -1/2   1   6      -3.99898614        -6007.080     0.333
   1   2p3/2  1/2  -2   6      -3.96665252         1181.636     0.333
   1   2p1/2  1/2   1   2      -3.99898658         6007.162    -0.333
   1   2p3/2  3/2  -2   2      -3.96665208         3545.029     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    -355.63313716     -1761354.934    -0.992
   2   1s1/2  1/2  -1   1    -355.63313741      1761354.932     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14440975      -154129.486    -0.999
   2   2s1/2  1/2  -1   2     -38.14440405       154129.518     0.999
                                                      0.032    -0.000

   2   2p3/2 -3/2  -2  10     -31.27718889       -25846.270    -0.998
   2   2p3/2 -1/2  -2   3     -31.27718743        -8615.499    -0.333
   2   2p1/2 -1/2   1   5     -31.70018290       -45067.682     0.332
   2   2p3/2  1/2  -2   2     -31.27718598         8615.350     0.333
   2   2p1/2  1/2   1   2     -31.70018432        45067.825    -0.332
   2   2p3/2  3/2  -2   2     -31.27718452        25846.275     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37965099       -21234.223    -1.000
   2   3s1/2  1/2  -1   3      -3.37963518        21234.212     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.64700917        -2969.383    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700410         -990.057    -0.333
   2   3p1/2 -1/2   1   5      -1.69515763        -5191.989     0.333
   2   3p3/2  1/2  -2   3      -1.64699904          989.531     0.334
   2   3p1/2  1/2   1   3      -1.69516271         5192.518    -0.333
   2   3p3/2  3/2  -2   3      -1.64699398         2969.379     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04066660     -2023733.463    -0.991
   3   1s1/2  1/2  -1   1    -392.04066650      2023733.471     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99621053      -180157.837    -0.998
   3   2s1/2  1/2  -1   2     -42.99613962       180158.228     0.998
                                                      0.392    -0.000

   3   2p3/2 -3/2  -2   9     -35.60024641       -30276.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.60022784       -10092.930    -0.333
   3   2p1/2 -1/2   1   5     -36.12050111       -53012.559     0.332
   3   2p3/2  1/2  -2   3     -35.60020928        10091.119     0.333
   3   2p1/2  1/2   1   3     -36.12051929        53014.303    -0.332
   3   2p3/2  3/2  -2   2     -35.60019071        30276.107     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94172465       -25397.295    -1.000
   3   3s1/2  1/2  -1   3      -3.94154102        25397.169     1.000
                                                     -0.126     0.000

   3   3p3/2 -3/2  -2  14      -2.02368555        -3601.493    -1.000
   3   3p3/2 -1/2  -2   4      -2.02362563        -1203.459    -0.331
   3   3p1/2 -1/2   1   5      -2.08504223        -6322.961     0.330
   3   3p3/2  1/2  -2   3      -2.02356583         1197.551     0.336
   3   3p1/2  1/2   1   3      -2.08510222         6328.899    -0.336
   3   3p3/2  3/2  -2   3      -2.02350614         3601.463     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.272
                                      (S)             0.273
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000048

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21002359     -2312160.579    -0.990
   4   1s1/2  1/2  -1   2    -430.21002173      2312160.625     0.990
                                                      0.046    -0.000

   4   2s1/2 -1/2  -1   7     -48.05507840      -209108.947    -0.998
   4   2s1/2  1/2  -1   3     -48.05480170       209110.486     0.998
                                                      1.539    -0.000

   4   2p3/2 -3/2  -2   9     -40.10971212       -35186.549    -0.998
   4   2p3/2 -1/2  -2   3     -40.10963980       -11732.261    -0.332
   4   2p1/2 -1/2   1   5     -40.74316409       -61880.118     0.331
   4   2p3/2  1/2  -2   3     -40.10956749        11725.528     0.333
   4   2p1/2  1/2   1   3     -40.74323480        61886.587    -0.332
   4   2p3/2  3/2  -2   3     -40.10949520        35186.808     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49426515       -29944.708    -1.000
   4   3s1/2  1/2  -1   3      -4.49361701        29944.027     1.000
                                                     -0.681     0.000

   4   3p3/2 -3/2  -2  14      -2.38701844        -4285.691    -1.000
   4   3p3/2 -1/2  -2   4      -2.38680745        -1438.549    -0.326
   4   3p1/2 -1/2   1   5      -2.46333431        -7554.269     0.326
   4   3p3/2  1/2  -2   3      -2.38659763         1418.764     0.340
   4   3p1/2  1/2   1   3      -2.46354512         7574.207    -0.340
   4   3p3/2  3/2  -2   3      -2.38638895         4285.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.900
                                      (S)             0.904
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000068

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094670      -345273.811    -0.997
   5   1s1/2  1/2  -1   2    -109.40094751       345273.812     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066209       -23345.463    -1.000
   5   2s1/2  1/2  -1   2      -6.76066287        23345.464     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152793        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152823        -1181.932    -0.333
   5   2p1/2 -1/2   1   6      -4.00387048        -6008.573     0.333
   5   2p3/2  1/2  -2   6      -3.97152853         1181.987     0.333
   5   2p1/2  1/2   1   2      -4.00387018         6008.518    -0.333
   5   2p3/2  3/2  -2   2      -3.97152883         3545.879     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    -355.63969107     -1761354.458    -0.992
   6   1s1/2  1/2  -1   1    -355.63969053      1761354.460     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15154448      -154129.219    -0.999
   6   2s1/2  1/2  -1   2     -38.15154787       154129.198     0.999
                                                     -0.021     0.000

   6   2p3/2 -3/2  -2  10     -31.28426350       -25846.121    -0.998
   6   2p3/2 -1/2  -2   3     -31.28426432        -8615.331    -0.333
   6   2p1/2 -1/2   1   5     -31.70725895       -45067.519     0.332
   6   2p3/2  1/2  -2   6     -31.28426513         8615.415     0.333
   6   2p1/2  1/2   1   2     -31.70725816        45067.439    -0.332
   6   2p3/2  3/2  -2   2     -31.28426595        25846.117     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38501726       -21243.902    -1.000
   6   3s1/2  1/2  -1   3      -3.38502645        21243.912     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187572        -2971.604    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187857         -990.387    -0.333
   6   3p1/2 -1/2   1   5      -1.70008536        -5196.197     0.333
   6   3p3/2  1/2  -2   3      -1.65188142          990.683     0.333
   6   3p1/2  1/2   1   3      -1.70008249         5195.898    -0.333
   6   3p3/2  3/2  -2   3      -1.65188427         2971.607     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:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04703537     -2023733.535    -0.991
   7   1s1/2  1/2  -1   1    -392.04703512      2023733.529     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00269361      -180158.225    -0.998
   7   2s1/2  1/2  -1   2     -43.00275033       180157.910     0.998
                                                     -0.315     0.000

   7   2p3/2 -3/2  -2   9     -35.60672113       -30276.062    -0.998
   7   2p3/2 -1/2  -2   4     -35.60673595       -10091.290    -0.333
   7   2p1/2 -1/2   1   5     -36.12704138       -53014.055     0.332
   7   2p3/2  1/2  -2   3     -35.60675076        10092.734     0.333
   7   2p1/2  1/2   1   3     -36.12702688        53012.665    -0.332
   7   2p3/2  3/2  -2   2     -35.60676558        30276.009     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94693042       -25404.582    -1.000
   7   3s1/2  1/2  -1   3      -3.94707703        25404.687     1.000
                                                      0.105    -0.000

   7   3p3/2 -3/2  -2  14      -2.02854411        -3603.261    -1.000
   7   3p3/2 -1/2  -2   3      -2.02859171        -1198.744    -0.335
   7   3p1/2 -1/2   1   5      -2.09015268        -6331.357     0.335
   7   3p3/2  1/2  -2   3      -2.02863939         1203.454     0.331
   7   3p1/2  1/2   1   3      -2.09010484         6326.623    -0.331
   7   3p3/2  3/2  -2   3      -2.02868715         3603.287     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.215
                                      (S)            -0.216
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000035

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21424460     -2312161.365    -0.990
   8   1s1/2  1/2  -1   2    -430.21424631      2312161.305     0.990
                                                     -0.059     0.000

   8   2s1/2 -1/2  -1   7     -48.05874281      -209111.088    -0.998
   8   2s1/2  1/2  -1   3     -48.05911306       209109.026     0.998
                                                     -2.062     0.000

   8   2p3/2 -3/2  -2   9     -40.11346262       -35186.935    -0.998
   8   2p3/2 -1/2  -2   3     -40.11355925       -11724.423    -0.333
   8   2p1/2 -1/2   1   5     -40.74725238       -61887.820     0.332
   8   2p3/2  1/2  -2   3     -40.11365590        11733.424     0.332
   8   2p1/2  1/2   1   3     -40.74715787        61879.173    -0.331
   8   2p3/2  3/2  -2   3     -40.11375259        35186.587     0.998
                                                      0.005     0.000

   8   3s1/2 -1/2  -1  11      -4.49700841       -29947.907    -1.000
   8   3s1/2  1/2  -1   3      -4.49787866        29948.791     1.000
                                                      0.884    -0.000

   8   3p3/2 -3/2  -2  14      -2.38958379        -4286.568    -1.000
   8   3p3/2 -1/2  -2   4      -2.38986376        -1415.808    -0.343
   8   3p1/2 -1/2   1   5      -2.46690834        -7579.319     0.343
   8   3p3/2  1/2  -2   3      -2.39014579         1442.400     0.323
   8   3p1/2  1/2   1   3      -2.46662503         7552.527    -0.323
   8   3p3/2  3/2  -2   3      -2.39042992         4286.767     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.232
                                      (S)            -1.237
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000089


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874809
                  INT       -0.0317874809     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000038684
                  INT       -0.0000038684     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001167
                  INT        0.0000001167     RAT   0.9999999991
 IT   2  charge   DNS       -0.0376990284
                  INT       -0.0376990284     RAT   1.0000000000
 IT   2  spin     DNS        0.0000105145
                  INT        0.0000105145     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000041210
                  INT       -0.0000041210     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419603
                  INT       -0.0169419603     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001382345
                  INT       -0.0001382345     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000041754
                  INT        0.0000041754     RAT   1.0000000000
 IT   4  charge   DNS        0.0039480275
                  INT        0.0039480275     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002912213
                  INT       -0.0002912213     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000025634
                  INT        0.0000025634     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089193
                  INT       -0.0321089193     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000020796
                  INT       -0.0000020796     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000384
                  INT       -0.0000000384     RAT   1.0000000003
 IT   6  charge   DNS       -0.0432201651
                  INT       -0.0432201651     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000270333
                  INT       -0.0000270333     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000022186
                  INT        0.0000022186     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277927774
                  INT       -0.0277927774     RAT   1.0000000000
 IT   7  spin     DNS        0.0000769740
                  INT        0.0000769740     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000043386
                  INT       -0.0000043386     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068591760
                  INT       -0.0068591760     RAT   1.0000000000
 IT   8  spin     DNS        0.0003456017
                  INT        0.0003456017     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000080770
                  INT       -0.0000080770     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000029711
 <SCF>:     TOTDOSEF    33.5474665976  TOTDOSEFX   33.5474665976

 <CHRDNS>:  TOTNOS       9.0000029711  DQ           0.0000029711
 <CHRDNS>:  TOTDOS      33.5474665976  TOTDOSX     33.5474665976


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000297 els.
 E_F CORRECTION     -0.00000009
 NEW FERMI ENERGY    0.69790553


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0008   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   4.0823   2.9852    0.0009   0.0000  -0.00010 -0.00000    -0.12 v+c   -0.12
 E_band         1.28330128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0001  -0.0000   0.00000  0.00000    -0.08 s      0.02
  p    2.7675   0.6822   -0.0012   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0255  -0.0002   0.00112 -0.00002    -0.00 cor    0.02
  f    0.4107   0.0670    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.9625   3.9080   -0.0267  -0.0002   0.00111 -0.00002    -0.08 v+c   -0.06
 E_band         2.19481682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0001  -0.0000   0.00000  0.00000    -0.26 s      0.27
  p    2.6211   0.7461   -0.0010  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5885   -0.0243  -0.0027   0.00063  0.00004     0.02 cor    0.27
  f    0.3945   0.0638    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.9170   5.0014   -0.0252  -0.0027   0.00063  0.00004    -0.24 v+c    0.03
 E_band         2.84360995 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0001  -0.0001   0.00000  0.00000    -0.63 s      0.90
  p    2.5798   0.7836   -0.0007  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.6010   4.6030    0.0136  -0.0089  -0.00302  0.00009     0.07 cor    0.90
  f    0.3793   0.0609    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  22.7791   6.0818    0.0129  -0.0091  -0.00302  0.00009    -0.56 v+c    0.34
 E_band         3.48726669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0001   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.7201   1.5402    0.0002   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9121   0.3504   -0.0006  -0.0001   0.00008  0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2316   2.9978   -0.0005  -0.0001   0.00007  0.00000     0.10 v+c    0.10
 E_band         1.27712141 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0002  -0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5836   0.7005    0.0005  -0.0001  -0.00001  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0177   0.0000  -0.00077  0.00001     0.00 cor   -0.01
  f    0.4123   0.0676   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  17.3700   3.9201    0.0182  -0.0001  -0.00077  0.00001     0.01 v+c    0.00
 E_band         2.18008239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.22
  p    2.4588   0.7622    0.0004  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0237   0.0020  -0.00056 -0.00004    -0.02 cor   -0.22
  f    0.3957   0.0645   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  21.3651   5.0126    0.0240   0.0020  -0.00057 -0.00004     0.14 v+c   -0.07
 E_band         2.82658666 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0002   0.0001  -0.00000 -0.00000     0.77 s     -1.24
  p    2.4312   0.7971    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.01
  d   20.7929   4.6056   -0.0057   0.0118   0.00449 -0.00013    -0.10 cor   -1.23
  f    0.3800   0.0616   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.8425   6.0932   -0.0056   0.0121   0.00449 -0.00014     0.66 v+c   -0.57
 E_band         3.47446832 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5475   9.0000             0.0005           -0.00001
 E_band         4.89135115 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232165549535     
 <SCF>:   QEL    21.908026072492010     
 <SCF>:   QEL    23.001413961015491     
 <SCF>:   QEL    24.081826142170549     
 <SCF>:   QEL    12.997752197091820     
 <SCF>:   QEL    21.920065130211626     
 <SCF>:   QEL    23.012570620297396     
 <SCF>:   QEL    24.093234024501601     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92007  -0.07993   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843315

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  9.9288D-06     B =  1.9180D-05
     rms-error for type  2:  V =  1.3098D-05     B =  1.1608D-05
     rms-error for type  3:  V =  7.7277D-06     B =  2.4531D-05
     rms-error for type  4:  V =  3.0136D-05     B =  3.0928D-05
     rms-error for type  5:  V =  6.9194D-06     B =  9.4936D-06
     rms-error for type  6:  V =  1.2408D-05     B =  1.8106D-05
     rms-error for type  7:  V =  1.2658D-05     B =  3.9827D-05
     rms-error for type  8:  V =  1.9977D-05     B =  1.0423D-04
     iter.  71     average:  V =  3.0136D-05     B =  1.0423D-04

     execution time for last iteration        11.207 sec


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


 *******************************************************************************
  71 ERR 0.301E-04 0.104E-03 EF  0.69791 -0.00000 D  33.547 M   0.0005  -0.0000
     ETOT      -3090.29843315    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394439     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633097     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144393     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700167
          Ti     2  22   2  p  3/2     -31.277170     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379643     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695160
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040623     2     2    core     -
          V      3  23   2  s  1/2     -42.996159     2     4    core     -
          V      3  23   2  p  1/2     -36.120491
          V      3  23   2  p  3/2     -35.600199     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209940     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054908     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743161
          Cr     4  24   2  p  3/2     -40.109566     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386703     6    18    core     -

          Al     5  13   1  s  1/2    -109.400947     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639655     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151535     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707244
          Ti     6  22   2  p  3/2     -31.284250     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385022     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700084
          Ti     6  22   3  p  3/2      -1.651880     6    18    core     -

          V      7  23   1  s  1/2    -392.046994     2     2    core     -
          V      7  23   2  s  1/2     -43.002707     2     4    core     -
          V      7  23   2  p  1/2     -36.127016
          V      7  23   2  p  3/2     -35.606725     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214166     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058899     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747170
          Cr     8  24   2  p  3/2     -40.113573     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443918      -345272.822    -0.997
   1   1s1/2  1/2  -1   2    -109.39443859       345272.822     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583653       -23341.910    -1.000
   1   2s1/2  1/2  -1   2      -6.75583593        23341.910     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96665466        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665443        -1181.697    -0.333
   1   2p1/2 -1/2   1   6      -3.99898781        -6007.099     0.333
   1   2p3/2  1/2  -2   2      -3.96665420         1181.655     0.333
   1   2p1/2  1/2   1   2      -3.99898804         6007.141    -0.333
   1   2p3/2  3/2  -2   2      -3.96665397         3545.029     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    -355.63309705     -1761354.899    -0.992
   2   1s1/2  1/2  -1   1    -355.63309722      1761354.898     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14439411      -154129.449    -0.999
   2   2s1/2  1/2  -1   2     -38.14439201       154129.461     0.999
                                                      0.012    -0.000

   2   2p3/2 -3/2  -2  10     -31.27717075       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27717023        -8615.447    -0.333
   2   2p1/2 -1/2   1   5     -31.70016641       -45067.709     0.332
   2   2p3/2  1/2  -2   6     -31.27716970         8615.394     0.333
   2   2p1/2  1/2   1   2     -31.70016692        45067.760    -0.332
   2   2p3/2  3/2  -2   2     -31.27716918        25846.262     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964604       -21234.210    -1.000
   2   3s1/2  1/2  -1   3      -3.37964038        21234.206     1.000
                                                     -0.005     0.000

   2   3p3/2 -3/2  -2  14      -1.64700438        -2969.380    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700260         -989.886    -0.333
   2   3p1/2 -1/2   1   5      -1.69515937        -5192.157     0.333
   2   3p3/2  1/2  -2   2      -1.64700081          989.700     0.333
   2   3p1/2  1/2   1   2      -1.69516117         5192.344    -0.333
   2   3p3/2  3/2  -2   2      -1.64699903         2969.378     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04062287     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04062288      2023733.431     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.99617832      -180157.872    -0.998
   3   2s1/2  1/2  -1   2     -42.99613983       180158.086     0.998
                                                      0.213    -0.000

   3   2p3/2 -3/2  -2   9     -35.60021451       -30276.043    -0.998
   3   2p3/2 -1/2  -2   4     -35.60020444       -10092.512    -0.333
   3   2p1/2 -1/2   1   5     -36.12048587       -53012.937     0.332
   3   2p3/2  1/2  -2   3     -35.60019437        10091.529     0.333
   3   2p1/2  1/2   1   3     -36.12049573        53013.882    -0.332
   3   2p3/2  3/2  -2   2     -35.60018430        30276.079     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94168289       -25397.253    -1.000
   3   3s1/2  1/2  -1   3      -3.94158318        25397.184     1.000
                                                     -0.069     0.000

   3   3p3/2 -3/2  -2  14      -2.02364476        -3601.484    -1.000
   3   3p3/2 -1/2  -2   3      -2.02361226        -1202.099    -0.332
   3   3p1/2 -1/2   1   5      -2.08505603        -6324.323     0.332
   3   3p3/2  1/2  -2   3      -2.02357980         1198.892     0.335
   3   3p1/2  1/2   1   3      -2.08508860         6327.546    -0.334
   3   3p3/2  3/2  -2   3      -2.02354737         3601.467     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.147
                                      (S)             0.148
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000026

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20994041     -2312160.516    -0.990
   4   1s1/2  1/2  -1   1    -430.20993956      2312160.537     0.990
                                                      0.020    -0.000

   4   2s1/2 -1/2  -1   7     -48.05496879      -209109.277    -0.998
   4   2s1/2  1/2  -1   3     -48.05484815       209109.947     0.998
                                                      0.670    -0.000

   4   2p3/2 -3/2  -2   9     -40.10961347       -35186.598    -0.998
   4   2p3/2 -1/2  -2   3     -40.10958194       -11730.353    -0.333
   4   2p1/2 -1/2   1   5     -40.74314604       -61881.901     0.331
   4   2p3/2  1/2  -2   3     -40.10955041        11727.417     0.333
   4   2p1/2  1/2   1   3     -40.74317688        61884.722    -0.332
   4   2p3/2  3/2  -2   2     -40.10951888        35186.711     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49408192       -29944.485    -1.000
   4   3s1/2  1/2  -1   3      -4.49379935        29944.189     1.000
                                                     -0.296     0.000

   4   3p3/2 -3/2  -2  14      -2.38684057        -4285.642    -1.000
   4   3p3/2 -1/2  -2   4      -2.38674886        -1432.872    -0.330
   4   3p1/2 -1/2   1   5      -2.46339236        -7559.977     0.330
   4   3p3/2  1/2  -2   3      -2.38665738         1424.245     0.336
   4   3p1/2  1/2   1   3      -2.46348427         7568.670    -0.336
   4   3p3/2  3/2  -2   3      -2.38656611         4285.575     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.393
                                      (S)             0.395
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000030

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094714      -345273.811    -0.997
   5   1s1/2  1/2  -1   1    -109.40094745       345273.812     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066294       -23345.462    -1.000
   5   2s1/2  1/2  -1   2      -6.76066323        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152874        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152885        -1181.949    -0.333
   5   2p1/2 -1/2   1   6      -4.00387091        -6008.555     0.333
   5   2p3/2  1/2  -2   2      -3.97152896         1181.970     0.333
   5   2p1/2  1/2   1   2      -4.00387080         6008.535    -0.333
   5   2p3/2  3/2  -2   2      -3.97152907         3545.879     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    -355.63965485     -1761354.426    -0.992
   6   1s1/2  1/2  -1   1    -355.63965459      1761354.427     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153333      -154129.173    -0.999
   6   2s1/2  1/2  -1   2     -38.15153574       154129.158     0.999
                                                     -0.015     0.000

   6   2p3/2 -3/2  -2  10     -31.28424952       -25846.110    -0.998
   6   2p3/2 -1/2  -2   3     -31.28425012        -8615.339    -0.333
   6   2p1/2 -1/2   1   5     -31.70724435       -45067.491     0.332
   6   2p3/2  1/2  -2   6     -31.28425071         8615.400     0.333
   6   2p1/2  1/2   1   2     -31.70724377        45067.432    -0.332
   6   2p3/2  3/2  -2   2     -31.28425131        25846.107     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38501868       -21243.897    -1.000
   6   3s1/2  1/2  -1   3      -3.38502547        21243.902     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187695        -2971.604    -1.000
   6   3p3/2 -1/2  -2   3      -1.65187911         -990.423    -0.333
   6   3p1/2 -1/2   1   5      -1.70008518        -5196.159     0.333
   6   3p3/2  1/2  -2   3      -1.65188127          990.647     0.333
   6   3p1/2  1/2   1   3      -1.70008301         5195.932    -0.333
   6   3p3/2  3/2  -2   3      -1.65188343         2971.605     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.009
                                      (S)            -0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04699359     -2023733.497    -0.991
   7   1s1/2  1/2  -1   1    -392.04699347      2023733.494     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00269323      -180158.093    -0.998
   7   2s1/2  1/2  -1   2     -43.00272069       180157.940     0.998
                                                     -0.153     0.000

   7   2p3/2 -3/2  -2   9     -35.60671456       -30276.036    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672173       -10091.658    -0.333
   7   2p1/2 -1/2   1   5     -36.12701937       -53013.676     0.332
   7   2p3/2  1/2  -2   3     -35.60672890        10092.358     0.333
   7   2p1/2  1/2   1   2     -36.12701235        53013.003    -0.332
   7   2p3/2  3/2  -2   2     -35.60673607        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94696830       -25404.596    -1.000
   7   3s1/2  1/2  -1   3      -3.94703926        25404.647     1.000
                                                      0.051    -0.000

   7   3p3/2 -3/2  -2  14      -2.02858110        -3603.265    -1.000
   7   3p3/2 -1/2  -2   3      -2.02860416        -1199.952    -0.334
   7   3p1/2 -1/2   1   5      -2.09014033        -6330.138     0.334
   7   3p3/2  1/2  -2   3      -2.02862725         1202.232     0.332
   7   3p1/2  1/2   1   3      -2.09011717         6327.846    -0.332
   7   3p3/2  3/2  -2   3      -2.02865034         3603.278     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.104
                                      (S)            -0.105
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21416560     -2312161.274    -0.990
   8   1s1/2  1/2  -1   1    -430.21416636      2312161.246     0.990
                                                     -0.028     0.000

   8   2s1/2 -1/2  -1   7     -48.05881281      -209110.436    -0.998
   8   2s1/2  1/2  -1   3     -48.05898538       209109.474     0.998
                                                     -0.962     0.000

   8   2p3/2 -3/2  -2   9     -40.11350539       -35186.819    -0.998
   8   2p3/2 -1/2  -2   3     -40.11355043       -11726.816    -0.333
   8   2p1/2 -1/2   1   5     -40.74719200       -61885.472     0.332
   8   2p3/2  1/2  -2   3     -40.11359547        11731.011     0.332
   8   2p1/2  1/2   1   3     -40.74714795        61881.443    -0.331
   8   2p3/2  3/2  -2   2     -40.11364053        35186.656     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.49724075       -29948.117    -1.000
   8   3s1/2  1/2  -1   3      -4.49764635        29948.531     1.000
                                                      0.414    -0.000

   8   3p3/2 -3/2  -2  14      -2.38980970        -4286.616    -1.000
   8   3p3/2 -1/2  -2   3      -2.38994069        -1422.738    -0.338
   8   3p1/2 -1/2   1   5      -2.46683099        -7572.326     0.338
   8   3p3/2  1/2  -2   3      -2.39007213         1435.130     0.329
   8   3p1/2  1/2   1   3      -2.46669896         7559.840    -0.328
   8   3p3/2  3/2  -2   3      -2.39020403         4286.710     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.573
                                      (S)            -0.576
  *********************************************************


          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       -0.0317875453
                  INT       -0.0317875453     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000019377
                  INT       -0.0000019377     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000570
                  INT        0.0000000570     RAT   0.9999999996
 IT   2  charge   DNS       -0.0376983967
                  INT       -0.0376983967     RAT   1.0000000000
 IT   2  spin     DNS        0.0000057739
                  INT        0.0000057739     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000020103
                  INT       -0.0000020103     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169417481
                  INT       -0.0169417481     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000674274
                  INT       -0.0000674274     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000020604
                  INT        0.0000020604     RAT   1.0000000000
 IT   4  charge   DNS        0.0039481883
                  INT        0.0039481883     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001319823
                  INT       -0.0001319823     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000012174
                  INT        0.0000012174     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321089416
                  INT       -0.0321089416     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000010266
                  INT       -0.0000010266     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000248
                  INT       -0.0000000248     RAT   0.9999999994
 IT   6  charge   DNS       -0.0432199043
                  INT       -0.0432199043     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000130460
                  INT       -0.0000130460     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009768
                  INT        0.0000009768     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277928016
                  INT       -0.0277928016     RAT   1.0000000000
 IT   7  spin     DNS        0.0000348269
                  INT        0.0000348269     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000020351
                  INT       -0.0000020351     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068591902
                  INT       -0.0068591902     RAT   1.0000000000
 IT   8  spin     DNS        0.0001590612
                  INT        0.0001590612     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000037417
                  INT       -0.0000037417     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000253227
 <SCF>:     TOTDOSEF    33.5473047429  TOTDOSEFX   33.5473047429

 <CHRDNS>:  TOTNOS       9.0000253227  DQ           0.0000253227
 <CHRDNS>:  TOTDOS      33.5473047429  TOTDOSX     33.5473047429


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002532 els.
 E_F CORRECTION     -0.00000075
 NEW FERMI ENERGY    0.69790478


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.06 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0003   0.0000  -0.00005 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   4.0823   2.9852    0.0004   0.0000  -0.00005 -0.00000    -0.06 v+c   -0.06
 E_band         1.28329955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0001  -0.0000   0.00000  0.00000    -0.03 s      0.01
  p    2.7675   0.6822   -0.0006   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   15.5624   2.5978   -0.0119  -0.0001   0.00052 -0.00001    -0.00 cor    0.01
  f    0.4107   0.0670    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  18.9624   3.9080   -0.0125  -0.0001   0.00052 -0.00001    -0.04 v+c   -0.03
 E_band         2.19481359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.14 s      0.15
  p    2.6211   0.7461   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.6835   3.5885   -0.0112  -0.0014   0.00027  0.00002     0.01 cor    0.15
  f    0.3945   0.0638    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.9168   5.0014   -0.0117  -0.0014   0.00027  0.00002    -0.13 v+c    0.02
 E_band         2.84360624 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.28 s      0.39
  p    2.5798   0.7836   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   19.6009   4.6030    0.0054  -0.0039  -0.00130  0.00004     0.03 cor    0.39
  f    0.3793   0.0609    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  22.7790   6.0818    0.0050  -0.0040  -0.00130  0.00004    -0.25 v+c    0.14
 E_band         3.48726588 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0001   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.7200   1.5402    0.0001   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9120   0.3504   -0.0003  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.2315   2.9978   -0.0002  -0.0000   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.27711896 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0001  -0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5836   0.7005    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   14.1373   2.5945    0.0081   0.0000  -0.00034  0.00001     0.00 cor   -0.01
  f    0.4123   0.0676   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  17.3699   3.9201    0.0083  -0.0000  -0.00034  0.00001     0.01 v+c   -0.00
 E_band         2.18007833 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0001   0.0000  -0.00000 -0.00000     0.08 s     -0.10
  p    2.4588   0.7622    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   18.2755   3.5870    0.0109   0.0010  -0.00024 -0.00002    -0.01 cor   -0.10
  f    0.3957   0.0645   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  21.3650   5.0126    0.0111   0.0010  -0.00024 -0.00002     0.07 v+c   -0.04
 E_band         2.82658265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0001   0.0001  -0.00000 -0.00000     0.35 s     -0.58
  p    2.4312   0.7971    0.0000   0.0001  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7930   4.6056   -0.0025   0.0055   0.00210 -0.00006    -0.05 cor   -0.57
  f    0.3800   0.0616   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.8426   6.0932   -0.0025   0.0056   0.00210 -0.00006     0.31 v+c   -0.27
 E_band         3.47446841 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5473   9.0000             0.0002           -0.00001
 E_band         4.89134616 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985233026897561     
 <SCF>:   QEL    21.908024243131948     
 <SCF>:   QEL    23.001412764220355     
 <SCF>:   QEL    24.081829866035481     
 <SCF>:   QEL    12.997750328617473     
 <SCF>:   QEL    21.920062245613742     
 <SCF>:   QEL    23.012569671885874     
 <SCF>:   QEL    24.093237800063449     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843321

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  8.5294D-06     B =  1.2578D-05
     rms-error for type  2:  V =  1.0780D-05     B =  1.6059D-05
     rms-error for type  3:  V =  1.7838D-05     B =  2.3129D-05
     rms-error for type  4:  V =  1.5452D-05     B =  1.8152D-05
     rms-error for type  5:  V =  2.1234D-05     B =  6.3386D-06
     rms-error for type  6:  V =  1.2141D-05     B =  2.1779D-05
     rms-error for type  7:  V =  8.8388D-06     B =  2.6314D-05
     rms-error for type  8:  V =  3.3137D-05     B =  4.9472D-05
     iter.  72     average:  V =  3.3137D-05     B =  4.9472D-05

     execution time for last iteration        11.205 sec


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


 *******************************************************************************
  72 ERR 0.331E-04 0.495E-04 EF  0.69790 -0.00000 D  33.547 M   0.0002  -0.0000
     ETOT      -3090.29843321    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394439     2     2    core     -
          Al     1  13   2  s  1/2      -6.755837     2     4    core     -
          Al     1  13   2  p  1/2      -3.998989
          Al     1  13   2  p  3/2      -3.966655     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633079     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144387     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700159
          Ti     2  22   2  p  3/2     -31.277163     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040603     2     2    core     -
          V      3  23   2  s  1/2     -42.996152     2     4    core     -
          V      3  23   2  p  1/2     -36.120482
          V      3  23   2  p  3/2     -35.600191     6    10    core     -
          V      3  23   3  s  1/2      -3.941634     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023597     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209902     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054895     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743145
          Cr     4  24   2  p  3/2     -40.109550     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400949     2     2    core     -
          Al     5  13   2  s  1/2      -6.760664     2     4    core     -
          Al     5  13   2  p  1/2      -4.003872
          Al     5  13   2  p  3/2      -3.971530     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639639     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151530     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707238
          Ti     6  22   2  p  3/2     -31.284245     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046975     2     2    core     -
          V      7  23   2  s  1/2     -43.002701     2     4    core     -
          V      7  23   2  p  1/2     -36.127008
          V      7  23   2  p  3/2     -35.606718     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214129     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058887     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747154
          Cr     8  24   2  p  3/2     -40.113558     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443934      -345272.821    -0.997
   1   1s1/2  1/2  -1   1    -109.39443904       345272.821     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583752       -23341.909    -1.000
   1   2s1/2  1/2  -1   2      -6.75583722        23341.909     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665554        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665543        -1181.687    -0.333
   1   2p1/2 -1/2   1   6      -3.99898892        -6007.109     0.333
   1   2p3/2  1/2  -2   2      -3.96665531         1181.665     0.333
   1   2p1/2  1/2   1   2      -3.99898903         6007.130    -0.333
   1   2p3/2  3/2  -2   2      -3.96665519         3545.028     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63307875     -1761354.882    -0.992
   2   1s1/2  1/2  -1   1    -355.63307887      1761354.882     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14438737      -154129.432    -0.999
   2   2s1/2  1/2  -1   1     -38.14438718       154129.433     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716285       -25846.256    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716282        -8615.420    -0.333
   2   2p1/2 -1/2   1   6     -31.70015939       -45067.724     0.332
   2   2p3/2  1/2  -2   2     -31.27716279         8615.417     0.333
   2   2p1/2  1/2   1   2     -31.70015942        45067.727    -0.332
   2   2p3/2  3/2  -2   1     -31.27716275        25846.256     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964399       -21234.205    -1.000
   2   3s1/2  1/2  -1   2      -3.37964368        21234.203     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64700238        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700232         -989.796    -0.333
   2   3p1/2 -1/2   1   5      -1.69516081        -5192.246     0.333
   2   3p3/2  1/2  -2   6      -1.64700226          989.790     0.333
   2   3p1/2  1/2   1   2      -1.69516088         5192.253    -0.333
   2   3p3/2  3/2  -2   2      -1.64700220         2969.378     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: -0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060302     -2023733.410    -0.991
   3   1s1/2  1/2  -1   1    -392.04060308      2023733.413     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99616272      -180157.896    -0.998
   3   2s1/2  1/2  -1   2     -42.99614202       180158.011     0.998
                                                      0.115    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019932       -30276.045    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019391       -10092.282    -0.333
   3   2p1/2 -1/2   1   5     -36.12047984       -53013.145     0.332
   3   2p3/2  1/2  -2   2     -35.60018850        10091.755     0.333
   3   2p1/2  1/2   1   2     -36.12048514        53013.653    -0.332
   3   2p3/2  3/2  -2   2     -35.60018310        30276.065     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94166044       -25397.233    -1.000
   3   3s1/2  1/2  -1   3      -3.94160682        25397.195     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.02362280        -3601.479    -1.000
   3   3p3/2 -1/2  -2   3      -2.02360534        -1201.354    -0.332
   3   3p1/2 -1/2   1   5      -2.08506409        -6325.069     0.332
   3   3p3/2  1/2  -2   3      -2.02358789         1199.631     0.334
   3   3p1/2  1/2   1   3      -2.08508159         6326.802    -0.334
   3   3p3/2  3/2  -2   3      -2.02357045         3601.470     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.079
                                      (S)             0.079
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000014

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20990203     -2312160.488    -0.990
   4   1s1/2  1/2  -1   1    -430.20990174      2312160.494     0.990
                                                      0.006    -0.000

   4   2s1/2 -1/2  -1   7     -48.05491273      -209109.463    -0.998
   4   2s1/2  1/2  -1   2     -48.05487655       209109.663     0.998
                                                      0.200    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956375       -35186.626    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955429       -11729.322    -0.333
   4   2p1/2 -1/2   1   5     -40.74313998       -61882.869     0.332
   4   2p3/2  1/2  -2   2     -40.10954482        11728.440     0.333
   4   2p1/2  1/2   1   2     -40.74314924        61883.716    -0.332
   4   2p3/2  3/2  -2   2     -40.10953536        35186.660     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49398327       -29944.369    -1.000
   4   3s1/2  1/2  -1   3      -4.49389855        29944.282     1.000
                                                     -0.087     0.000

   4   3p3/2 -3/2  -2  14      -2.38674476        -4285.616    -1.000
   4   3p3/2 -1/2  -2   3      -2.38671730        -1429.831    -0.332
   4   3p1/2 -1/2   1   5      -2.46342455        -7563.037     0.332
   4   3p3/2  1/2  -2   3      -2.38668986         1427.244     0.334
   4   3p1/2  1/2   1   3      -2.46345212         7565.644    -0.334
   4   3p3/2  3/2  -2   3      -2.38666244         4285.596     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000009

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094864      -345273.811    -0.997
   5   1s1/2  1/2  -1   1    -109.40094868       345273.812     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066435       -23345.461    -1.000
   5   2s1/2  1/2  -1   1      -6.76066438        23345.461     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97153015        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97153016        -1181.959    -0.333
   5   2p1/2 -1/2   1   6      -4.00387211        -6008.546     0.333
   5   2p3/2  1/2  -2   2      -3.97153016         1181.960     0.333
   5   2p1/2  1/2   1   2      -4.00387210         6008.544    -0.333
   5   2p3/2  3/2  -2   1      -3.97153017         3545.879     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    -355.63963855     -1761354.411    -0.992
   6   1s1/2  1/2  -1   1    -355.63963845      1761354.411     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152906      -154129.151    -0.999
   6   2s1/2  1/2  -1   2     -38.15153086       154129.140     0.999
                                                     -0.011     0.000

   6   2p3/2 -3/2  -2  10     -31.28424388       -25846.105    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424434        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.70723835       -45067.476     0.332
   6   2p3/2  1/2  -2   6     -31.28424481         8615.391     0.333
   6   2p1/2  1/2   1   2     -31.70723790        45067.430    -0.332
   6   2p3/2  3/2  -2   2     -31.28424527        25846.103     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502018       -21243.896    -1.000
   6   3s1/2  1/2  -1   3      -3.38502544        21243.898     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187830        -2971.604    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188001         -990.446    -0.333
   6   3p1/2 -1/2   1   5      -1.70008562        -5196.134     0.333
   6   3p3/2  1/2  -2   2      -1.65188172          990.624     0.333
   6   3p1/2  1/2   1   2      -1.70008391         5195.956    -0.333
   6   3p3/2  3/2  -2   2      -1.65188343         2971.604     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: -0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697482     -2023733.479    -0.991
   7   1s1/2  1/2  -1   1    -392.04697477      2023733.478     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00269489      -180158.026    -0.998
   7   2s1/2  1/2  -1   2     -43.00270687       180157.959     0.998
                                                     -0.067     0.000

   7   2p3/2 -3/2  -2   9     -35.60671311       -30276.024    -0.998
   7   2p3/2 -1/2  -2   3     -35.60671624       -10091.853    -0.333
   7   2p1/2 -1/2   1   5     -36.12700977       -53013.477     0.332
   7   2p3/2  1/2  -2   7     -35.60671937        10092.159     0.333
   7   2p1/2  1/2   1   2     -36.12700671        53013.183    -0.332
   7   2p3/2  3/2  -2   2     -35.60672250        30276.012     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94698888       -25404.606    -1.000
   7   3s1/2  1/2  -1   3      -3.94701983        25404.628     1.000
                                                      0.023    -0.000

   7   3p3/2 -3/2  -2  14      -2.02860117        -3603.268    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861123        -1200.593    -0.334
   7   3p1/2 -1/2   1   5      -2.09013432        -6329.492     0.333
   7   3p3/2  1/2  -2   3      -2.02862130         1201.588     0.333
   7   3p1/2  1/2   1   3      -2.09012422         6328.492    -0.333
   7   3p3/2  3/2  -2   3      -2.02863137         3603.273     1.000
                                                      0.000    -0.000

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


          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    -430.21412923     -2312161.229    -0.990
   8   1s1/2  1/2  -1   1    -430.21412947      2312161.219     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.05885363      -209110.091    -0.998
   8   2s1/2  1/2  -1   2     -48.05891946       209109.724     0.998
                                                     -0.367     0.000

   8   2p3/2 -3/2  -2   9     -40.11353189       -35186.757    -0.998
   8   2p3/2 -1/2  -2   4     -40.11354907       -11728.109    -0.333
   8   2p1/2 -1/2   1   5     -40.74716285       -61884.207     0.332
   8   2p3/2  1/2  -2   3     -40.11356624        11729.709     0.333
   8   2p1/2  1/2   1   2     -40.74714605        61882.670    -0.332
   8   2p3/2  3/2  -2   2     -40.11358342        35186.695     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49736666       -29948.235    -1.000
   8   3s1/2  1/2  -1   3      -4.49752135        29948.394     1.000
                                                      0.159    -0.000

   8   3p3/2 -3/2  -2  14      -2.38993209        -4286.643    -1.000
   8   3p3/2 -1/2  -2   3      -2.38998213        -1426.531    -0.335
   8   3p1/2 -1/2   1   5      -2.46679012        -7568.500     0.335
   8   3p3/2  1/2  -2   3      -2.39003225         1431.256     0.331
   8   3p1/2  1/2   1   3      -2.46673978         7563.739    -0.331
   8   3p3/2  3/2  -2   3      -2.39008243         4286.679     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.218
                                      (S)            -0.218
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000016


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317875202
                  INT       -0.0317875202     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009028
                  INT       -0.0000009028     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000253
                  INT        0.0000000253     RAT   0.9999999997
 IT   2  charge   DNS       -0.0376984214
                  INT       -0.0376984214     RAT   1.0000000000
 IT   2  spin     DNS        0.0000031860
                  INT        0.0000031860     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000008738
                  INT       -0.0000008738     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169417972
                  INT       -0.0169417972     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000290325
                  INT       -0.0000290325     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009032
                  INT        0.0000009032     RAT   1.0000000000
 IT   4  charge   DNS        0.0039482841
                  INT        0.0039482841     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000459613
                  INT       -0.0000459613     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004856
                  INT        0.0000004856     RAT   1.0000000002
 IT   5  charge   DNS       -0.0321089198
                  INT       -0.0321089198     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004632
                  INT       -0.0000004632     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000170
                  INT       -0.0000000170     RAT   1.0000000032
 IT   6  charge   DNS       -0.0432199337
                  INT       -0.0432199337     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000055366
                  INT       -0.0000055366     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003034
                  INT        0.0000003034     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277928410
                  INT       -0.0277928410     RAT   1.0000000000
 IT   7  spin     DNS        0.0000121741
                  INT        0.0000121741     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000008055
                  INT       -0.0000008055     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068591350
                  INT       -0.0068591350     RAT   1.0000000000
 IT   8  spin     DNS        0.0000581781
                  INT        0.0000581781     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000014041
                  INT       -0.0000014041     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000209086
 <SCF>:     TOTDOSEF    33.5473913926  TOTDOSEFX   33.5473913926

 <CHRDNS>:  TOTNOS       9.0000209086  DQ           0.0000209086
 <CHRDNS>:  TOTDOS      33.5473913926  TOTDOSX     33.5473913926


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002091 els.
 E_F CORRECTION     -0.00000062
 NEW FERMI ENERGY    0.69790415


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.02 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0001   0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329785 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.7675   0.6822   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5624   2.5978   -0.0045  -0.0000   0.00020 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0048  -0.0000   0.00020 -0.00000    -0.01 v+c   -0.01
 E_band         2.19481174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.08
  p    2.6211   0.7461   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6835   3.5886   -0.0042  -0.0007   0.00007  0.00001     0.01 cor    0.08
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9169   5.0014   -0.0044  -0.0007   0.00007  0.00001    -0.06 v+c    0.02
 E_band         2.84360370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.09 s      0.12
  p    2.5798   0.7836   -0.0002  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6010   4.6030    0.0009  -0.0012  -0.00037  0.00001     0.01 cor    0.12
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7791   6.0818    0.0007  -0.0013  -0.00037  0.00001    -0.08 v+c    0.04
 E_band         3.48726340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7200   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0001  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27711733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.5836   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.1373   2.5945    0.0029   0.0000  -0.00011  0.00000     0.00 cor   -0.01
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3699   3.9201    0.0029   0.0000  -0.00011  0.00000     0.00 v+c   -0.00
 E_band         2.18007647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.4588   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0040   0.0004  -0.00007 -0.00001    -0.00 cor   -0.05
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3650   5.0126    0.0040   0.0004  -0.00007 -0.00001     0.03 v+c   -0.02
 E_band         2.82658018 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.13 s     -0.22
  p    2.4312   0.7971   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7931   4.6056   -0.0008   0.0021   0.00081 -0.00002    -0.02 cor   -0.22
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8427   6.0932   -0.0009   0.0021   0.00081 -0.00002     0.11 v+c   -0.10
 E_band         3.47446577 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5474   9.0000             0.0001           -0.00000
 E_band         4.89134186 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232810577571     
 <SCF>:   QEL    21.908024387464778     
 <SCF>:   QEL    23.001412636684531     
 <SCF>:   QEL    24.081830247647442     
 <SCF>:   QEL    12.997750518481135     
 <SCF>:   QEL    21.920062416194448     
 <SCF>:   QEL    23.012569831260237     
 <SCF>:   QEL    24.093237140537184     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843323

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.5633D-05     B =  9.1024D-06
     rms-error for type  2:  V =  5.8075D-06     B =  1.8392D-05
     rms-error for type  3:  V =  1.6458D-05     B =  2.1589D-05
     rms-error for type  4:  V =  1.7938D-05     B =  1.5013D-05
     rms-error for type  5:  V =  1.9212D-05     B =  5.0731D-06
     rms-error for type  6:  V =  6.3598D-06     B =  2.3191D-05
     rms-error for type  7:  V =  4.3050D-06     B =  2.0134D-05
     rms-error for type  8:  V =  2.0262D-05     B =  2.0416D-05
     iter.  73     average:  V =  2.0262D-05     B =  2.3191D-05

     execution time for last iteration        11.204 sec


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


 *******************************************************************************
  73 ERR 0.203E-04 0.232E-04 EF  0.69790 -0.00000 D  33.547 M   0.0001  -0.0000
     ETOT      -3090.29843323    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394439     2     2    core     -
          Al     1  13   2  s  1/2      -6.755837     2     4    core     -
          Al     1  13   2  p  1/2      -3.998989
          Al     1  13   2  p  3/2      -3.966655     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633079     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144387     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700160
          Ti     2  22   2  p  3/2     -31.277163     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040603     2     2    core     -
          V      3  23   2  s  1/2     -42.996152     2     4    core     -
          V      3  23   2  p  1/2     -36.120482
          V      3  23   2  p  3/2     -35.600191     6    10    core     -
          V      3  23   3  s  1/2      -3.941634     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023597     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209902     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054894     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743144
          Cr     4  24   2  p  3/2     -40.109549     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400949     2     2    core     -
          Al     5  13   2  s  1/2      -6.760665     2     4    core     -
          Al     5  13   2  p  1/2      -4.003872
          Al     5  13   2  p  3/2      -3.971530     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639639     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151530     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707238
          Ti     6  22   2  p  3/2     -31.284245     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046975     2     2    core     -
          V      7  23   2  s  1/2     -43.002701     2     4    core     -
          V      7  23   2  p  1/2     -36.127008
          V      7  23   2  p  3/2     -35.606718     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214129     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058886     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747154
          Cr     8  24   2  p  3/2     -40.113557     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443911      -345272.821    -0.997
   1   1s1/2  1/2  -1   1    -109.39443883       345272.821     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583749       -23341.909    -1.000
   1   2s1/2  1/2  -1   2      -6.75583720        23341.909     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665552        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665541        -1181.686    -0.333
   1   2p1/2 -1/2   1   6      -3.99898890        -6007.109     0.333
   1   2p3/2  1/2  -2   2      -3.96665530         1181.666     0.333
   1   2p1/2  1/2   1   2      -3.99898902         6007.130    -0.333
   1   2p3/2  3/2  -2   2      -3.96665518         3545.028     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63307896     -1761354.882    -0.992
   2   1s1/2  1/2  -1   1    -355.63307907      1761354.882     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14438755      -154129.432    -0.999
   2   2s1/2  1/2  -1   1     -38.14438739       154129.433     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716303       -25846.256    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716301        -8615.420    -0.333
   2   2p1/2 -1/2   1   6     -31.70015959       -45067.724     0.332
   2   2p3/2  1/2  -2   2     -31.27716298         8615.417     0.333
   2   2p1/2  1/2   1   2     -31.70015961        45067.726    -0.332
   2   2p3/2  3/2  -2   1     -31.27716296        25846.256     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964413       -21234.205    -1.000
   2   3s1/2  1/2  -1   2      -3.37964392        21234.204     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64700252        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700249         -989.794    -0.333
   2   3p1/2 -1/2   1   5      -1.69516102        -5192.248     0.333
   2   3p3/2  1/2  -2   2      -1.64700246          989.791     0.333
   2   3p1/2  1/2   1   2      -1.69516105         5192.251    -0.333
   2   3p3/2  3/2  -2   2      -1.64700243         2969.378     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: -0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060291     -2023733.411    -0.991
   3   1s1/2  1/2  -1   1    -392.04060296      2023733.412     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99616202      -180157.900    -0.998
   3   2s1/2  1/2  -1   2     -42.99614254       180158.008     0.998
                                                      0.108    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019874       -30276.046    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019366       -10092.266    -0.333
   3   2p1/2 -1/2   1   5     -36.12047990       -53013.160     0.332
   3   2p3/2  1/2  -2   2     -35.60018857        10091.770     0.333
   3   2p1/2  1/2   1   2     -36.12048488        53013.638    -0.332
   3   2p3/2  3/2  -2   2     -35.60018348        30276.064     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94165893       -25397.231    -1.000
   3   3s1/2  1/2  -1   3      -3.94160848        25397.196     1.000
                                                     -0.036     0.000

   3   3p3/2 -3/2  -2  14      -2.02362133        -3601.479    -1.000
   3   3p3/2 -1/2  -2   3      -2.02360490        -1201.303    -0.333
   3   3p1/2 -1/2   1   5      -2.08506468        -6325.121     0.332
   3   3p3/2  1/2  -2   3      -2.02358848         1199.682     0.334
   3   3p1/2  1/2   1   3      -2.08508115         6326.751    -0.334
   3   3p3/2  3/2  -2   3      -2.02357208         3601.470     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000013

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20990175     -2312160.488    -0.990
   4   1s1/2  1/2  -1   1    -430.20990148      2312160.493     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05491052      -209109.474    -0.998
   4   2s1/2  1/2  -1   2     -48.05487845       209109.651     0.998
                                                      0.178    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956196       -35186.628    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955357       -11729.272    -0.333
   4   2p1/2 -1/2   1   5     -40.74314032       -61882.917     0.332
   4   2p3/2  1/2  -2   2     -40.10954518        11728.490     0.333
   4   2p1/2  1/2   1   2     -40.74314853        61883.667    -0.332
   4   2p3/2  3/2  -2   2     -40.10953679        35186.658     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49397852       -29944.364    -1.000
   4   3s1/2  1/2  -1   3      -4.49390341        29944.287     1.000
                                                     -0.077     0.000

   4   3p3/2 -3/2  -2  14      -2.38674014        -4285.615    -1.000
   4   3p3/2 -1/2  -2   3      -2.38671580        -1429.684    -0.332
   4   3p1/2 -1/2   1   5      -2.46342616        -7563.185     0.332
   4   3p3/2  1/2  -2   3      -2.38669147         1427.390     0.334
   4   3p1/2  1/2   1   3      -2.46345060         7565.497    -0.334
   4   3p3/2  3/2  -2   3      -2.38666715         4285.597     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.106
  *********************************************************


          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    -109.40094874      -345273.811    -0.997
   5   1s1/2  1/2  -1   1    -109.40094875       345273.811     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066462       -23345.461    -1.000
   5   2s1/2  1/2  -1   1      -6.76066463        23345.461     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97153042        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97153042        -1181.959    -0.333
   5   2p1/2 -1/2   1   6      -4.00387237        -6008.545     0.333
   5   2p3/2  1/2  -2   2      -3.97153042         1181.960     0.333
   5   2p1/2  1/2   1   2      -4.00387237         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97153042         3545.879     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    -355.63963863     -1761354.411    -0.992
   6   1s1/2  1/2  -1   1    -355.63963854      1761354.411     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152932      -154129.150    -0.999
   6   2s1/2  1/2  -1   2     -38.15153096       154129.140     0.999
                                                     -0.010     0.000

   6   2p3/2 -3/2  -2  10     -31.28424411       -25846.105    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424453        -8615.346    -0.333
   6   2p1/2 -1/2   1   5     -31.70723850       -45067.474     0.332
   6   2p3/2  1/2  -2   7     -31.28424495         8615.389     0.333
   6   2p1/2  1/2   1   2     -31.70723809        45067.432    -0.332
   6   2p3/2  3/2  -2   2     -31.28424537        25846.103     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502060       -21243.896    -1.000
   6   3s1/2  1/2  -1   3      -3.38502541        21243.898     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187870        -2971.604    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188027         -990.454    -0.333
   6   3p1/2 -1/2   1   5      -1.70008573        -5196.126     0.333
   6   3p3/2  1/2  -2   2      -1.65188183          990.616     0.333
   6   3p1/2  1/2   1   2      -1.70008416         5195.963    -0.333
   6   3p3/2  3/2  -2   2      -1.65188339         2971.604     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: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697475     -2023733.479    -0.991
   7   1s1/2  1/2  -1   1    -392.04697471      2023733.477     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00269518      -180158.024    -0.998
   7   2s1/2  1/2  -1   2     -43.00270659       180157.960     0.998
                                                     -0.063     0.000

   7   2p3/2 -3/2  -2   9     -35.60671333       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.60671631       -10091.861    -0.333
   7   2p1/2 -1/2   1   5     -36.12700969       -53013.470     0.332
   7   2p3/2  1/2  -2   7     -35.60671929        10092.151     0.333
   7   2p1/2  1/2   1   2     -36.12700678        53013.190    -0.332
   7   2p3/2  3/2  -2   2     -35.60672227        30276.012     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94698971       -25404.606    -1.000
   7   3s1/2  1/2  -1   3      -3.94701920        25404.628     1.000
                                                      0.021    -0.000

   7   3p3/2 -3/2  -2  14      -2.02860197        -3603.268    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861156        -1200.617    -0.334
   7   3p1/2 -1/2   1   5      -2.09013417        -6329.468     0.333
   7   3p3/2  1/2  -2   3      -2.02862115         1201.564     0.333
   7   3p1/2  1/2   1   3      -2.09012455         6328.516    -0.333
   7   3p3/2  3/2  -2   3      -2.02863075         3603.273     1.000
                                                      0.000    -0.000

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


          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    -430.21412870     -2312161.229    -0.990
   8   1s1/2  1/2  -1   1    -430.21412893      2312161.219     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.05885588      -209110.076    -0.998
   8   2s1/2  1/2  -1   2     -48.05891658       209109.737     0.998
                                                     -0.339     0.000

   8   2p3/2 -3/2  -2   9     -40.11353354       -35186.755    -0.998
   8   2p3/2 -1/2  -2   4     -40.11354938       -11728.171    -0.333
   8   2p1/2 -1/2   1   5     -40.74716183       -61884.147     0.332
   8   2p3/2  1/2  -2   3     -40.11356522        11729.646     0.333
   8   2p1/2  1/2   1   2     -40.74714635        61882.730    -0.332
   8   2p3/2  3/2  -2   2     -40.11358106        35186.698     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49737269       -29948.241    -1.000
   8   3s1/2  1/2  -1   3      -4.49751529        29948.388     1.000
                                                      0.147    -0.000

   8   3p3/2 -3/2  -2  14      -2.38993794        -4286.645    -1.000
   8   3p3/2 -1/2  -2   3      -2.38998408        -1426.715    -0.335
   8   3p1/2 -1/2   1   5      -2.46678812        -7568.315     0.335
   8   3p3/2  1/2  -2   3      -2.39003027         1431.070     0.332
   8   3p1/2  1/2   1   3      -2.46674171         7563.927    -0.331
   8   3p3/2  3/2  -2   3      -2.39007652         4286.678     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.200
                                      (S)            -0.201
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000015


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874595
                  INT       -0.0317874595     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008547
                  INT       -0.0000008547     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000240
                  INT        0.0000000240     RAT   1.0000000013
 IT   2  charge   DNS       -0.0376987520
                  INT       -0.0376987520     RAT   1.0000000000
 IT   2  spin     DNS        0.0000029880
                  INT        0.0000029880     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000008184
                  INT       -0.0000008184     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419788
                  INT       -0.0169419788     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000269887
                  INT       -0.0000269887     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008325
                  INT        0.0000008325     RAT   1.0000000000
 IT   4  charge   DNS        0.0039483916
                  INT        0.0039483916     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000418268
                  INT       -0.0000418268     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004444
                  INT        0.0000004444     RAT   0.9999999999
 IT   5  charge   DNS       -0.0321088793
                  INT       -0.0321088793     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004395
                  INT       -0.0000004395     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000161
                  INT       -0.0000000161     RAT   1.0000000017
 IT   6  charge   DNS       -0.0432200866
                  INT       -0.0432200866     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000052182
                  INT       -0.0000052182     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002707
                  INT        0.0000002707     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277929049
                  INT       -0.0277929049     RAT   1.0000000000
 IT   7  spin     DNS        0.0000111582
                  INT        0.0000111582     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000007559
                  INT       -0.0000007559     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590767
                  INT       -0.0068590767     RAT   1.0000000000
 IT   8  spin     DNS        0.0000532254
                  INT        0.0000532254     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000012948
                  INT       -0.0000012948     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000015261
 <SCF>:     TOTDOSEF    33.5475797730  TOTDOSEFX   33.5475797730

 <CHRDNS>:  TOTNOS       9.0000015261  DQ           0.0000015261
 <CHRDNS>:  TOTDOS      33.5475797730  TOTDOSX     33.5475797730


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000153 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.69790411


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.02 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0001   0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329769 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.7675   0.6822   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0042  -0.0000   0.00018 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0044   0.0000   0.00018 -0.00000    -0.01 v+c   -0.01
 E_band         2.19481244 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.07
  p    2.6211   0.7461   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0038  -0.0006   0.00006  0.00001     0.00 cor    0.07
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0040  -0.0006   0.00006  0.00001    -0.06 v+c    0.02
 E_band         2.84360384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.08 s      0.11
  p    2.5798   0.7836   -0.0002  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6011   4.6030    0.0007  -0.0011  -0.00033  0.00001     0.01 cor    0.11
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0005  -0.0011  -0.00033  0.00001    -0.07 v+c    0.03
 E_band         3.48726278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0001  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27711737 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0026   0.0000  -0.00010  0.00000     0.00 cor   -0.01
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0026   0.0000  -0.00010  0.00000     0.00 v+c   -0.00
 E_band         2.18007709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.4589   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0037   0.0004  -0.00006 -0.00001    -0.00 cor   -0.04
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0037   0.0004  -0.00006 -0.00001     0.02 v+c   -0.02
 E_band         2.82658017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.12 s     -0.20
  p    2.4312   0.7971   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0008   0.0019   0.00074 -0.00002    -0.02 cor   -0.20
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0008   0.0019   0.00075 -0.00002     0.10 v+c   -0.10
 E_band         3.47446399 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0001           -0.00000
 E_band         4.89134159 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232614622857     
 <SCF>:   QEL    21.908025853486990     
 <SCF>:   QEL    23.001413224804971     
 <SCF>:   QEL    24.081829380422718     
 <SCF>:   QEL    12.997751090066430     
 <SCF>:   QEL    21.920063697251791     
 <SCF>:   QEL    23.012570086247148     
 <SCF>:   QEL    24.093234198827002     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843321

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.4346D-05     B =  8.5161D-06
     rms-error for type  2:  V =  1.5269D-05     B =  1.7816D-05
     rms-error for type  3:  V =  1.0819D-05     B =  2.0641D-05
     rms-error for type  4:  V =  6.3348D-06     B =  1.4334D-05
     rms-error for type  5:  V =  1.4321D-05     B =  4.6923D-06
     rms-error for type  6:  V =  1.5080D-05     B =  2.1983D-05
     rms-error for type  7:  V =  5.4724D-06     B =  2.0241D-05
     rms-error for type  8:  V =  1.6516D-05     B =  1.8643D-05
     iter.  74     average:  V =  1.6516D-05     B =  2.1983D-05

     execution time for last iteration        11.201 sec


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


 *******************************************************************************
  74 ERR 0.165E-04 0.220E-04 EF  0.69790 -0.00000 D  33.548 M   0.0001  -0.0000
     ETOT      -3090.29843321    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394439     2     2    core     -
          Al     1  13   2  s  1/2      -6.755837     2     4    core     -
          Al     1  13   2  p  1/2      -3.998989
          Al     1  13   2  p  3/2      -3.966655     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633079     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144387     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700159
          Ti     2  22   2  p  3/2     -31.277163     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040602     2     2    core     -
          V      3  23   2  s  1/2     -42.996152     2     4    core     -
          V      3  23   2  p  1/2     -36.120482
          V      3  23   2  p  3/2     -35.600191     6    10    core     -
          V      3  23   3  s  1/2      -3.941634     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023597     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209900     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054894     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743143
          Cr     4  24   2  p  3/2     -40.109548     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400948     2     2    core     -
          Al     5  13   2  s  1/2      -6.760664     2     4    core     -
          Al     5  13   2  p  1/2      -4.003872
          Al     5  13   2  p  3/2      -3.971530     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639638     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151530     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707238
          Ti     6  22   2  p  3/2     -31.284244     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046974     2     2    core     -
          V      7  23   2  s  1/2     -43.002700     2     4    core     -
          V      7  23   2  p  1/2     -36.127008
          V      7  23   2  p  3/2     -35.606717     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214127     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058885     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747153
          Cr     8  24   2  p  3/2     -40.113556     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443875      -345272.820    -0.997
   1   1s1/2  1/2  -1   1    -109.39443847       345272.820     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583742       -23341.909    -1.000
   1   2s1/2  1/2  -1   2      -6.75583714        23341.909     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665544        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665533        -1181.686    -0.333
   1   2p1/2 -1/2   1   6      -3.99898883        -6007.109     0.333
   1   2p3/2  1/2  -2   2      -3.96665522         1181.666     0.333
   1   2p1/2  1/2   1   2      -3.99898894         6007.129    -0.333
   1   2p3/2  3/2  -2   2      -3.96665511         3545.028     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63307856     -1761354.882    -0.992
   2   1s1/2  1/2  -1   1    -355.63307867      1761354.881     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14438734      -154129.431    -0.999
   2   2s1/2  1/2  -1   1     -38.14438720       154129.432     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716280       -25846.256    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716278        -8615.420    -0.333
   2   2p1/2 -1/2   1   6     -31.70015936       -45067.724     0.332
   2   2p3/2  1/2  -2   2     -31.27716276         8615.418     0.333
   2   2p1/2  1/2   1   2     -31.70015938        45067.726    -0.332
   2   2p3/2  3/2  -2   1     -31.27716274        25846.256     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964408       -21234.205    -1.000
   2   3s1/2  1/2  -1   2      -3.37964392        21234.204     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64700247        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700245         -989.794    -0.333
   2   3p1/2 -1/2   1   5      -1.69516099        -5192.249     0.333
   2   3p3/2  1/2  -2   2      -1.64700244          989.792     0.333
   2   3p1/2  1/2   1   2      -1.69516101         5192.251    -0.333
   2   3p3/2  3/2  -2   2      -1.64700243         2969.378     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: -0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060207     -2023733.410    -0.991
   3   1s1/2  1/2  -1   1    -392.04060212      2023733.412     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99616114      -180157.900    -0.998
   3   2s1/2  1/2  -1   2     -42.99614232       180158.005     0.998
                                                      0.105    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019790       -30276.046    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019298       -10092.258    -0.333
   3   2p1/2 -1/2   1   5     -36.12047939       -53013.168     0.332
   3   2p3/2  1/2  -2   2     -35.60018806        10091.779     0.333
   3   2p1/2  1/2   1   2     -36.12048421        53013.630    -0.332
   3   2p3/2  3/2  -2   2     -35.60018315        30276.064     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94165799       -25397.230    -1.000
   3   3s1/2  1/2  -1   3      -3.94160924        25397.196     1.000
                                                     -0.034     0.000

   3   3p3/2 -3/2  -2  14      -2.02362042        -3601.478    -1.000
   3   3p3/2 -1/2  -2   3      -2.02360455        -1201.276    -0.333
   3   3p1/2 -1/2   1   5      -2.08506487        -6325.148     0.332
   3   3p3/2  1/2  -2   3      -2.02358868         1199.709     0.334
   3   3p1/2  1/2   1   3      -2.08508079         6326.723    -0.334
   3   3p3/2  3/2  -2   3      -2.02357282         3601.470     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.072
                                      (S)             0.072
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000013

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20990025     -2312160.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20990000      2312160.492     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490861      -209109.478    -0.998
   4   2s1/2  1/2  -1   2     -48.05487861       209109.644     0.998
                                                      0.166    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956018       -35186.629    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955234       -11729.246    -0.333
   4   2p1/2 -1/2   1   5     -40.74313962       -61882.940     0.332
   4   2p3/2  1/2  -2   2     -40.10954449        11728.516     0.333
   4   2p1/2  1/2   1   2     -40.74314729        61883.642    -0.332
   4   2p3/2  3/2  -2   2     -40.10953664        35186.657     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49397602       -29944.360    -1.000
   4   3s1/2  1/2  -1   3      -4.49390574        29944.288     1.000
                                                     -0.072     0.000

   4   3p3/2 -3/2  -2  14      -2.38673772        -4285.614    -1.000
   4   3p3/2 -1/2  -2   3      -2.38671494        -1429.610    -0.332
   4   3p1/2 -1/2   1   5      -2.46342687        -7563.259     0.332
   4   3p3/2  1/2  -2   3      -2.38669218         1427.463     0.334
   4   3p1/2  1/2   1   3      -2.46344974         7565.422    -0.334
   4   3p3/2  3/2  -2   3      -2.38666943         4285.598     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.099
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094828      -345273.810    -0.997
   5   1s1/2  1/2  -1   1    -109.40094829       345273.811     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066447       -23345.461    -1.000
   5   2s1/2  1/2  -1   1      -6.76066448        23345.461     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97153027        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97153027        -1181.960    -0.333
   5   2p1/2 -1/2   1   6      -4.00387222        -6008.545     0.333
   5   2p3/2  1/2  -2   2      -3.97153027         1181.959     0.333
   5   2p1/2  1/2   1   2      -4.00387222         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97153027         3545.879     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    -355.63963806     -1761354.410    -0.992
   6   1s1/2  1/2  -1   1    -355.63963797      1761354.411     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152909      -154129.149    -0.999
   6   2s1/2  1/2  -1   2     -38.15153064       154129.140     0.999
                                                     -0.009     0.000

   6   2p3/2 -3/2  -2  10     -31.28424384       -25846.104    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424424        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.70723818       -45067.472     0.332
   6   2p3/2  1/2  -2   7     -31.28424463         8615.388     0.333
   6   2p1/2  1/2   1   2     -31.70723779        45067.433    -0.332
   6   2p3/2  3/2  -2   2     -31.28424503        25846.103     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502069       -21243.896    -1.000
   6   3s1/2  1/2  -1   3      -3.38502523        21243.898     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187878        -2971.604    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188026         -990.458    -0.333
   6   3p1/2 -1/2   1   5      -1.70008564        -5196.122     0.333
   6   3p3/2  1/2  -2   2      -1.65188174          990.611     0.333
   6   3p1/2  1/2   1   2      -1.70008416         5195.968    -0.333
   6   3p3/2  3/2  -2   2      -1.65188321         2971.604     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: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697387     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04697382      2023733.477     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00269482      -180158.022    -0.998
   7   2s1/2  1/2  -1   2     -43.00270588       180157.960     0.998
                                                     -0.062     0.000

   7   2p3/2 -3/2  -2   9     -35.60671289       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.60671578       -10091.865    -0.333
   7   2p1/2 -1/2   1   5     -36.12700907       -53013.465     0.332
   7   2p3/2  1/2  -2   7     -35.60671867        10092.147     0.333
   7   2p1/2  1/2   1   2     -36.12700624        53013.194    -0.332
   7   2p3/2  3/2  -2   2     -35.60672156        30276.012     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94699007       -25404.606    -1.000
   7   3s1/2  1/2  -1   3      -3.94701866        25404.627     1.000
                                                      0.021    -0.000

   7   3p3/2 -3/2  -2  14      -2.02860233        -3603.268    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861163        -1200.631    -0.334
   7   3p1/2 -1/2   1   5      -2.09013395        -6329.454     0.333
   7   3p3/2  1/2  -2   3      -2.02862093         1201.550     0.333
   7   3p1/2  1/2   1   3      -2.09012462         6328.530    -0.333
   7   3p3/2  3/2  -2   3      -2.02863023         3603.273     1.000
                                                      0.000    -0.000

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


          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    -430.21412709     -2312161.228    -0.990
   8   1s1/2  1/2  -1   1    -430.21412731      2312161.218     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.05885629      -209110.067    -0.998
   8   2s1/2  1/2  -1   2     -48.05891432       209109.743     0.998
                                                     -0.324     0.000

   8   2p3/2 -3/2  -2   9     -40.11353357       -35186.753    -0.998
   8   2p3/2 -1/2  -2   4     -40.11354871       -11728.204    -0.333
   8   2p1/2 -1/2   1   5     -40.74716047       -61884.115     0.332
   8   2p3/2  1/2  -2   3     -40.11356386        11729.614     0.333
   8   2p1/2  1/2   1   2     -40.74714566        61882.760    -0.332
   8   2p3/2  3/2  -2   2     -40.11357900        35186.698     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49737574       -29948.243    -1.000
   8   3s1/2  1/2  -1   3      -4.49751206        29948.384     1.000
                                                      0.141    -0.000

   8   3p3/2 -3/2  -2  14      -2.38994092        -4286.645    -1.000
   8   3p3/2 -1/2  -2   3      -2.38998503        -1426.811    -0.335
   8   3p1/2 -1/2   1   5      -2.46678701        -7568.218     0.335
   8   3p3/2  1/2  -2   3      -2.39002918         1430.974     0.332
   8   3p1/2  1/2   1   3      -2.46674265         7564.023    -0.331
   8   3p3/2  3/2  -2   3      -2.39007339         4286.677     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.191
                                      (S)            -0.192
  *********************************************************


          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       -0.0317874533
                  INT       -0.0317874533     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008278
                  INT       -0.0000008278     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000232
                  INT        0.0000000232     RAT   0.9999999998
 IT   2  charge   DNS       -0.0376988028
                  INT       -0.0376988028     RAT   1.0000000000
 IT   2  spin     DNS        0.0000028724
                  INT        0.0000028724     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000007883
                  INT       -0.0000007883     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169420058
                  INT       -0.0169420058     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000259179
                  INT       -0.0000259179     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000007962
                  INT        0.0000007962     RAT   1.0000000000
 IT   4  charge   DNS        0.0039484024
                  INT        0.0039484024     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000396970
                  INT       -0.0000396970     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004231
                  INT        0.0000004231     RAT   0.9999999999
 IT   5  charge   DNS       -0.0321088750
                  INT       -0.0321088750     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004266
                  INT       -0.0000004266     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000157
                  INT       -0.0000000157     RAT   0.9999999971
 IT   6  charge   DNS       -0.0432201140
                  INT       -0.0432201140     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000050498
                  INT       -0.0000050498     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002545
                  INT        0.0000002545     RAT   0.9999999999
 IT   7  charge   DNS       -0.0277929165
                  INT       -0.0277929165     RAT   1.0000000000
 IT   7  spin     DNS        0.0000106171
                  INT        0.0000106171     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000007280
                  INT       -0.0000007280     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590641
                  INT       -0.0068590641     RAT   1.0000000000
 IT   8  spin     DNS        0.0000506760
                  INT        0.0000506760     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000012376
                  INT       -0.0000012376     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999990956
 <SCF>:     TOTDOSEF    33.5475991431  TOTDOSEFX   33.5475991431

 <CHRDNS>:  TOTNOS       8.9999990956  DQ          -0.0000009044
 <CHRDNS>:  TOTDOS      33.5475991431  TOTDOSX     33.5475991431


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

 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    0.69790414


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.02 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0001   0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.7675   0.6822   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0040  -0.0000   0.00018 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0043   0.0000   0.00018 -0.00000    -0.01 v+c   -0.01
 E_band         2.19481250 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.07
  p    2.6211   0.7461   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0036  -0.0006   0.00006  0.00001     0.00 cor    0.07
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0038  -0.0006   0.00006  0.00001    -0.06 v+c    0.01
 E_band         2.84360395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.08 s      0.10
  p    2.5798   0.7836   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030    0.0006  -0.0010  -0.00031  0.00001     0.01 cor    0.10
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0004  -0.0011  -0.00031  0.00001    -0.07 v+c    0.03
 E_band         3.48726296 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0001  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27711741 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0025   0.0000  -0.00010  0.00000     0.00 cor   -0.01
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0025   0.0000  -0.00010  0.00000     0.00 v+c   -0.00
 E_band         2.18007709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.4589   0.7622   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0035   0.0004  -0.00005 -0.00001    -0.00 cor   -0.04
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0035   0.0004  -0.00005 -0.00001     0.02 v+c   -0.02
 E_band         2.82658023 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.19
  p    2.4312   0.7971   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0007   0.0018   0.00071 -0.00002    -0.02 cor   -0.19
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0008   0.0019   0.00071 -0.00002     0.10 v+c   -0.09
 E_band         3.47446416 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0001           -0.00000
 E_band         4.89134176 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232617329590     
 <SCF>:   QEL    21.908025774319100     
 <SCF>:   QEL    23.001413277407948     
 <SCF>:   QEL    24.081829536743026     
 <SCF>:   QEL    12.997750981025955     
 <SCF>:   QEL    21.920063534966634     
 <SCF>:   QEL    23.012570053026025     
 <SCF>:   QEL    24.093234367312920     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09323   0.09323  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843321

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.3805D-05     B =  8.1190D-06
     rms-error for type  2:  V =  1.3267D-05     B =  1.7373D-05
     rms-error for type  3:  V =  1.0234D-05     B =  2.0159D-05
     rms-error for type  4:  V =  7.5845D-06     B =  1.3844D-05
     rms-error for type  5:  V =  1.3933D-05     B =  4.4148D-06
     rms-error for type  6:  V =  1.3033D-05     B =  2.1156D-05
     rms-error for type  7:  V =  5.5073D-06     B =  2.0057D-05
     rms-error for type  8:  V =  1.3772D-05     B =  1.7653D-05
     iter.  75     average:  V =  1.3933D-05     B =  2.1156D-05

     execution time for last iteration        11.200 sec


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


 *******************************************************************************
  75 ERR 0.139E-04 0.212E-04 EF  0.69790  0.00000 D  33.548 M   0.0001  -0.0000
     ETOT      -3090.29843321    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394437     2     2    core     -
          Al     1  13   2  s  1/2      -6.755837     2     4    core     -
          Al     1  13   2  p  1/2      -3.998989
          Al     1  13   2  p  3/2      -3.966655     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633080     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144387     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700160
          Ti     2  22   2  p  3/2     -31.277163     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040601     2     2    core     -
          V      3  23   2  s  1/2     -42.996150     2     4    core     -
          V      3  23   2  p  1/2     -36.120480
          V      3  23   2  p  3/2     -35.600189     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209899     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054892     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743142
          Cr     4  24   2  p  3/2     -40.109547     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386703     6    18    core     -

          Al     5  13   1  s  1/2    -109.400946     2     2    core     -
          Al     5  13   2  s  1/2      -6.760664     2     4    core     -
          Al     5  13   2  p  1/2      -4.003872
          Al     5  13   2  p  3/2      -3.971530     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639638     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151530     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707238
          Ti     6  22   2  p  3/2     -31.284244     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046973     2     2    core     -
          V      7  23   2  s  1/2     -43.002699     2     4    core     -
          V      7  23   2  p  1/2     -36.127006
          V      7  23   2  p  3/2     -35.606716     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214125     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058883     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747151
          Cr     8  24   2  p  3/2     -40.113554     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443717      -345272.818    -0.997
   1   1s1/2  1/2  -1   1    -109.39443695       345272.818     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583701       -23341.909    -1.000
   1   2s1/2  1/2  -1   2      -6.75583679        23341.909     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665505        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665496        -1181.684    -0.333
   1   2p1/2 -1/2   1   6      -3.99898847        -6007.111     0.333
   1   2p3/2  1/2  -2   2      -3.96665487         1181.668     0.333
   1   2p1/2  1/2   1   2      -3.99898856         6007.127    -0.333
   1   2p3/2  3/2  -2   2      -3.96665478         3545.028     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63307967     -1761354.883    -0.992
   2   1s1/2  1/2  -1   1    -355.63307974      1761354.883     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14438742      -154129.433    -0.999
   2   2s1/2  1/2  -1   1     -38.14438746       154129.433     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716299       -25846.256    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716302        -8615.417    -0.333
   2   2p1/2 -1/2   1   6     -31.70015965       -45067.727     0.332
   2   2p3/2  1/2  -2   2     -31.27716304         8615.420     0.333
   2   2p1/2  1/2   1   2     -31.70015962        45067.724    -0.332
   2   2p3/2  3/2  -2   1     -31.27716306        25846.256     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964379       -21234.206    -1.000
   2   3s1/2  1/2  -1   2      -3.37964408        21234.205     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64700217        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700230         -989.786    -0.333
   2   3p1/2 -1/2   1   5      -1.69516099        -5192.256     0.333
   2   3p3/2  1/2  -2   2      -1.64700243          989.800     0.333
   2   3p1/2  1/2   1   2      -1.69516086         5192.243    -0.333
   2   3p3/2  3/2  -2   2      -1.64700256         2969.379     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: -0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060107     -2023733.411    -0.991
   3   1s1/2  1/2  -1   1    -392.04060112      2023733.413     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615770      -180157.911    -0.998
   3   2s1/2  1/2  -1   2     -42.99614277       180157.994     0.998
                                                      0.083    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019490       -30276.048    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019100       -10092.209    -0.333
   3   2p1/2 -1/2   1   5     -36.12047842       -53013.216     0.332
   3   2p3/2  1/2  -2   2     -35.60018710        10091.828     0.333
   3   2p1/2  1/2   1   2     -36.12048224        53013.582    -0.332
   3   2p3/2  3/2  -2   2     -35.60018320        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94165257       -25397.224    -1.000
   3   3s1/2  1/2  -1   3      -3.94161389        25397.197     1.000
                                                     -0.027     0.000

   3   3p3/2 -3/2  -2  14      -2.02361519        -3601.477    -1.000
   3   3p3/2 -1/2  -2   3      -2.02360259        -1201.114    -0.333
   3   3p1/2 -1/2   1   5      -2.08506619        -6325.310     0.332
   3   3p3/2  1/2  -2   3      -2.02359000         1199.870     0.334
   3   3p1/2  1/2   1   3      -2.08507881         6326.560    -0.334
   3   3p3/2  3/2  -2   3      -2.02357742         3601.471     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000010

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20989893     -2312160.491    -0.990
   4   1s1/2  1/2  -1   1    -430.20989879      2312160.493     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490041      -209109.512    -0.998
   4   2s1/2  1/2  -1   2     -48.05488323       209109.607     0.998
                                                      0.095    -0.000

   4   2p3/2 -3/2  -2   9     -40.10955335       -35186.634    -0.998
   4   2p3/2 -1/2  -2   3     -40.10954886       -11729.090    -0.333
   4   2p1/2 -1/2   1   5     -40.74313945       -61883.090     0.332
   4   2p3/2  1/2  -2   7     -40.10954436        11728.672     0.333
   4   2p1/2  1/2   1   2     -40.74314385        61883.492    -0.332
   4   2p3/2  3/2  -2   2     -40.10953987        35186.650     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49396079       -29944.342    -1.000
   4   3s1/2  1/2  -1   3      -4.49392045        29944.302     1.000
                                                     -0.040     0.000

   4   3p3/2 -3/2  -2  14      -2.38672298        -4285.610    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670990        -1429.152    -0.333
   4   3p1/2 -1/2   1   5      -2.46343150        -7563.720     0.333
   4   3p3/2  1/2  -2   3      -2.38669682         1427.919     0.334
   4   3p1/2  1/2   1   3      -2.46344464         7564.962    -0.333
   4   3p3/2  3/2  -2   3      -2.38668374         4285.601     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094626      -345273.808    -0.997
   5   1s1/2  1/2  -1   1    -109.40094623       345273.808     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066387       -23345.461    -1.000
   5   2s1/2  1/2  -1   1      -6.76066383        23345.461     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152967        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152965        -1181.961    -0.333
   5   2p1/2 -1/2   1   6      -4.00387158        -6008.543     0.333
   5   2p3/2  1/2  -2   6      -3.97152963         1181.958     0.333
   5   2p1/2  1/2   1   2      -4.00387160         6008.546    -0.333
   5   2p3/2  3/2  -2   1      -3.97152962         3545.879     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    -355.63963793     -1761354.411    -0.992
   6   1s1/2  1/2  -1   1    -355.63963786      1761354.411     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152899      -154129.148    -0.999
   6   2s1/2  1/2  -1   2     -38.15153006       154129.141     0.999
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2  10     -31.28424370       -25846.104    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424397        -8615.354    -0.333
   6   2p1/2 -1/2   1   5     -31.70723779       -45067.466     0.332
   6   2p3/2  1/2  -2   2     -31.28424424         8615.382     0.333
   6   2p1/2  1/2   1   2     -31.70723752        45067.439    -0.332
   6   2p3/2  3/2  -2   1     -31.28424452        25846.103     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502123       -21243.897    -1.000
   6   3s1/2  1/2  -1   2      -3.38502437        21243.898     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187930        -2971.604    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188033         -990.482    -0.333
   6   3p1/2 -1/2   1   5      -1.70008525        -5196.098     0.333
   6   3p3/2  1/2  -2   2      -1.65188135          990.588     0.333
   6   3p1/2  1/2   1   2      -1.70008423         5195.992    -0.333
   6   3p3/2  3/2  -2   2      -1.65188237         2971.604     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697258     -2023733.479    -0.991
   7   1s1/2  1/2  -1   1    -392.04697254      2023733.478     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00269491      -180158.013    -0.998
   7   2s1/2  1/2  -1   2     -43.00270300       180157.968     0.998
                                                     -0.045     0.000

   7   2p3/2 -3/2  -2   9     -35.60671264       -30276.021    -0.998
   7   2p3/2 -1/2  -2   3     -35.60671476       -10091.903    -0.333
   7   2p1/2 -1/2   1   5     -36.12700728       -53013.428     0.332
   7   2p3/2  1/2  -2   3     -35.60671687        10092.109     0.333
   7   2p1/2  1/2   1   2     -36.12700521        53013.230    -0.332
   7   2p3/2  3/2  -2   2     -35.60671899        30276.014     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94699358       -25404.607    -1.000
   7   3s1/2  1/2  -1   3      -3.94701450        25404.622     1.000
                                                      0.015    -0.000

   7   3p3/2 -3/2  -2  14      -2.02860580        -3603.268    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861260        -1200.754    -0.334
   7   3p1/2 -1/2   1   5      -2.09013241        -6329.329     0.333
   7   3p3/2  1/2  -2   3      -2.02861940         1201.426     0.333
   7   3p1/2  1/2   1   3      -2.09012558         6328.653    -0.333
   7   3p3/2  3/2  -2   3      -2.02862621         3603.272     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.031
                                      (S)            -0.031
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21412487     -2312161.228    -0.990
   8   1s1/2  1/2  -1   1    -430.21412503      2312161.221     0.990
                                                     -0.007     0.000

   8   2s1/2 -1/2  -1   7     -48.05886269      -209110.015    -0.998
   8   2s1/2  1/2  -1   2     -48.05890336       209109.788     0.998
                                                     -0.227     0.000

   8   2p3/2 -3/2  -2   9     -40.11353801       -35186.745    -0.998
   8   2p3/2 -1/2  -2   3     -40.11354862       -11728.414    -0.333
   8   2p1/2 -1/2   1   5     -40.74715589       -61883.912     0.332
   8   2p3/2  1/2  -2   3     -40.11355923        11729.403     0.333
   8   2p1/2  1/2   1   2     -40.74714551        61882.962    -0.332
   8   2p3/2  3/2  -2   2     -40.11356985        35186.706     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49739591       -29948.261    -1.000
   8   3s1/2  1/2  -1   3      -4.49749130        29948.361     1.000
                                                      0.100    -0.000

   8   3p3/2 -3/2  -2  14      -2.38996058        -4286.649    -1.000
   8   3p3/2 -1/2  -2   3      -2.38999145        -1427.433    -0.334
   8   3p1/2 -1/2   1   5      -2.46678007        -7567.590     0.334
   8   3p3/2  1/2  -2   3      -2.39002233         1430.345     0.332
   8   3p1/2  1/2   1   3      -2.46674904         7564.655    -0.332
   8   3p3/2  3/2  -2   3      -2.39005324         4286.672     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.133
                                      (S)            -0.134
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000010


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874475
                  INT       -0.0317874475     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000006332
                  INT       -0.0000006332     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000168
                  INT        0.0000000168     RAT   0.9999999985
 IT   2  charge   DNS       -0.0376988939
                  INT       -0.0376988939     RAT   1.0000000000
 IT   2  spin     DNS        0.0000021222
                  INT        0.0000021222     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005814
                  INT       -0.0000005814     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169420473
                  INT       -0.0169420473     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000191338
                  INT       -0.0000191338     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005843
                  INT        0.0000005843     RAT   1.0000000000
 IT   4  charge   DNS        0.0039484109
                  INT        0.0039484109     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000260070
                  INT       -0.0000260070     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002939
                  INT        0.0000002939     RAT   0.9999999999
 IT   5  charge   DNS       -0.0321088712
                  INT       -0.0321088712     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003309
                  INT       -0.0000003309     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000135
                  INT       -0.0000000135     RAT   1.0000000003
 IT   6  charge   DNS       -0.0432201680
                  INT       -0.0432201680     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000038603
                  INT       -0.0000038603     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001570
                  INT        0.0000001570     RAT   1.0000000000
 IT   7  charge   DNS       -0.0277929362
                  INT       -0.0277929362     RAT   1.0000000000
 IT   7  spin     DNS        0.0000068881
                  INT        0.0000068881     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005169
                  INT       -0.0000005169     RAT   1.0000000001
 IT   8  charge   DNS       -0.0068590405
                  INT       -0.0068590405     RAT   1.0000000000
 IT   8  spin     DNS        0.0000344390
                  INT        0.0000344390     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000008581
                  INT       -0.0000008581     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999956907
 <SCF>:     TOTDOSEF    33.5476166597  TOTDOSEFX   33.5476166597

 <CHRDNS>:  TOTNOS       8.9999956907  DQ          -0.0000043093
 <CHRDNS>:  TOTDOS      33.5476166597  TOTDOSX     33.5476166597


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000431 els.
 E_F CORRECTION      0.00000013
 NEW FERMI ENERGY    0.69790426


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0001   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.7675   0.6822   -0.0002   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0028  -0.0000   0.00012 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0030   0.0000   0.00012 -0.00000    -0.01 v+c   -0.01
 E_band         2.19481260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.06
  p    2.6212   0.7461   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6837   3.5886   -0.0025  -0.0005   0.00003  0.00001     0.00 cor    0.06
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0026  -0.0005   0.00003  0.00001    -0.04 v+c    0.01
 E_band         2.84360443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.06
  p    2.5798   0.7836   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030    0.0001  -0.0006  -0.00017  0.00001     0.00 cor    0.06
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0001  -0.0006  -0.00017  0.00001    -0.04 v+c    0.02
 E_band         3.48726373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0001  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0001  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.27711768 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5837   0.7005   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0017   0.0000  -0.00006  0.00000     0.00 cor   -0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0016  -0.0000  -0.00006  0.00000     0.00 v+c   -0.00
 E_band         2.18007710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4589   0.7622   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0024   0.0002  -0.00003 -0.00001    -0.00 cor   -0.03
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3652   5.0126    0.0024   0.0002  -0.00003 -0.00001     0.02 v+c   -0.01
 E_band         2.82658061 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.08 s     -0.13
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0005   0.0013   0.00050 -0.00001    -0.01 cor   -0.13
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0005   0.0013   0.00050 -0.00001     0.07 v+c   -0.07
 E_band         3.47446524 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0001           -0.00000
 E_band         4.89134261 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232501797253     
 <SCF>:   QEL    21.908025115268067     
 <SCF>:   QEL    23.001413527389694     
 <SCF>:   QEL    24.081830036286668     
 <SCF>:   QEL    12.997750672054455     
 <SCF>:   QEL    21.920062745586623     
 <SCF>:   QEL    23.012569999186191     
 <SCF>:   QEL    24.093235556623640     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843321

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.1106D-05     B =  5.6072D-06
     rms-error for type  2:  V =  3.5257D-06     B =  1.4711D-05
     rms-error for type  3:  V =  5.7002D-06     B =  1.8198D-05
     rms-error for type  4:  V =  1.3165D-05     B =  1.0093D-05
     rms-error for type  5:  V =  1.3052D-05     B =  2.7311D-06
     rms-error for type  6:  V =  4.0113D-06     B =  1.6378D-05
     rms-error for type  7:  V =  5.2299D-06     B =  1.6526D-05
     rms-error for type  8:  V =  4.9377D-06     B =  1.0871D-05
     iter.  76     average:  V =  1.3165D-05     B =  1.8198D-05

     execution time for last iteration        11.209 sec


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


 *******************************************************************************
  76 ERR 0.132E-04 0.182E-04 EF  0.69790  0.00000 D  33.548 M   0.0001  -0.0000
     ETOT      -3090.29843321    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394437     2     2    core     -
          Al     1  13   2  s  1/2      -6.755837     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966655     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633082     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144388     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700161
          Ti     2  22   2  p  3/2     -31.277164     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040604     2     2    core     -
          V      3  23   2  s  1/2     -42.996151     2     4    core     -
          V      3  23   2  p  1/2     -36.120481
          V      3  23   2  p  3/2     -35.600190     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209904     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054894     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743144
          Cr     4  24   2  p  3/2     -40.109549     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386703     6    18    core     -

          Al     5  13   1  s  1/2    -109.400946     2     2    core     -
          Al     5  13   2  s  1/2      -6.760664     2     4    core     -
          Al     5  13   2  p  1/2      -4.003872
          Al     5  13   2  p  3/2      -3.971530     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639640     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151530     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707239
          Ti     6  22   2  p  3/2     -31.284245     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046975     2     2    core     -
          V      7  23   2  s  1/2     -43.002700     2     4    core     -
          V      7  23   2  p  1/2     -36.127007
          V      7  23   2  p  3/2     -35.606717     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214130     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058885     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747153
          Cr     8  24   2  p  3/2     -40.113556     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443694      -345272.817    -0.997
   1   1s1/2  1/2  -1   1    -109.39443673       345272.817     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583692       -23341.909    -1.000
   1   2s1/2  1/2  -1   2      -6.75583671        23341.909     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665497        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665489        -1181.684    -0.333
   1   2p1/2 -1/2   1   6      -3.99898841        -6007.112     0.333
   1   2p3/2  1/2  -2   2      -3.96665480         1181.668     0.333
   1   2p1/2  1/2   1   2      -3.99898849         6007.127    -0.333
   1   2p3/2  3/2  -2   2      -3.96665472         3545.028     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63308227     -1761354.885    -0.992
   2   1s1/2  1/2  -1   1    -355.63308234      1761354.885     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14438828      -154129.436    -0.999
   2   2s1/2  1/2  -1   1     -38.14438832       154129.436     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716405       -25846.257    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716407        -8615.418    -0.333
   2   2p1/2 -1/2   1   6     -31.70016071       -45067.728     0.332
   2   2p3/2  1/2  -2   2     -31.27716409         8615.420     0.333
   2   2p1/2  1/2   1   2     -31.70016069        45067.726    -0.332
   2   2p3/2  3/2  -2   1     -31.27716411        25846.257     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964383       -21234.206    -1.000
   2   3s1/2  1/2  -1   2      -3.37964412        21234.205     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64700222        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700234         -989.786    -0.333
   2   3p1/2 -1/2   1   5      -1.69516103        -5192.256     0.333
   2   3p3/2  1/2  -2   6      -1.64700247          989.799     0.333
   2   3p1/2  1/2   1   2      -1.69516091         5192.244    -0.333
   2   3p3/2  3/2  -2   2      -1.64700259         2969.379     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: -0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04060378     -2023733.414    -0.991
   3   1s1/2  1/2  -1   1    -392.04060382      2023733.415     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615815      -180157.916    -0.998
   3   2s1/2  1/2  -1   2     -42.99614403       180157.995     0.998
                                                      0.078    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019564       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019196       -10092.198    -0.333
   3   2p1/2 -1/2   1   5     -36.12047960       -53013.227     0.332
   3   2p3/2  1/2  -2   7     -35.60018827        10091.839     0.333
   3   2p1/2  1/2   1   2     -36.12048321        53013.573    -0.332
   3   2p3/2  3/2  -2   2     -35.60018458        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94165155       -25397.224    -1.000
   3   3s1/2  1/2  -1   3      -3.94161496        25397.198     1.000
                                                     -0.026     0.000

   3   3p3/2 -3/2  -2  14      -2.02361419        -3601.477    -1.000
   3   3p3/2 -1/2  -2   3      -2.02360228        -1201.080    -0.333
   3   3p1/2 -1/2   1   5      -2.08506656        -6325.344     0.333
   3   3p3/2  1/2  -2   3      -2.02359038         1199.904     0.334
   3   3p1/2  1/2   1   3      -2.08507850         6326.526    -0.334
   3   3p3/2  3/2  -2   3      -2.02357847         3601.471     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.054
                                      (S)             0.054
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20990411     -2312160.496    -0.990
   4   1s1/2  1/2  -1   1    -430.20990398      2312160.498     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490142      -209109.523    -0.998
   4   2s1/2  1/2  -1   2     -48.05488602       209109.608     0.998
                                                      0.085    -0.000

   4   2p3/2 -3/2  -2   9     -40.10955492       -35186.637    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955089       -11729.069    -0.333
   4   2p1/2 -1/2   1   5     -40.74314198       -61883.113     0.332
   4   2p3/2  1/2  -2   7     -40.10954686        11728.694     0.333
   4   2p1/2  1/2   1   2     -40.74314592        61883.474    -0.332
   4   2p3/2  3/2  -2   2     -40.10954283        35186.651     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49395884       -29944.342    -1.000
   4   3s1/2  1/2  -1   3      -4.49392265        29944.306     1.000
                                                     -0.035     0.000

   4   3p3/2 -3/2  -2  14      -2.38672108        -4285.610    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670934        -1429.089    -0.333
   4   3p1/2 -1/2   1   5      -2.46343229        -7563.784     0.333
   4   3p3/2  1/2  -2   3      -2.38669760         1427.982     0.334
   4   3p1/2  1/2   1   3      -2.46344408         7564.899    -0.333
   4   3p3/2  3/2  -2   3      -2.38668587         4285.602     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    -109.40094598      -345273.807    -0.997
   5   1s1/2  1/2  -1   1    -109.40094595       345273.807     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066386       -23345.461    -1.000
   5   2s1/2  1/2  -1   1      -6.76066383        23345.461     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152967        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152965        -1181.961    -0.333
   5   2p1/2 -1/2   1   6      -4.00387159        -6008.543     0.333
   5   2p3/2  1/2  -2   6      -3.97152964         1181.958     0.333
   5   2p1/2  1/2   1   2      -4.00387160         6008.546    -0.333
   5   2p3/2  3/2  -2   1      -3.97152962         3545.879     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    -355.63964010     -1761354.413    -0.992
   6   1s1/2  1/2  -1   1    -355.63964003      1761354.413     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15152975      -154129.150    -0.999
   6   2s1/2  1/2  -1   2     -38.15153070       154129.144     0.999
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2  10     -31.28424460       -25846.105    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424484        -8615.356    -0.333
   6   2p1/2 -1/2   1   5     -31.70723864       -45067.466     0.332
   6   2p3/2  1/2  -2   2     -31.28424508         8615.380     0.333
   6   2p1/2  1/2   1   2     -31.70723841        45067.442    -0.332
   6   2p3/2  3/2  -2   1     -31.28424532        25846.104     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502147       -21243.897    -1.000
   6   3s1/2  1/2  -1   2      -3.38502423        21243.899     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65187954        -2971.604    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188044         -990.488    -0.333
   6   3p1/2 -1/2   1   5      -1.70008524        -5196.092     0.333
   6   3p3/2  1/2  -2   2      -1.65188133          990.581     0.333
   6   3p1/2  1/2   1   2      -1.70008434         5195.998    -0.333
   6   3p3/2  3/2  -2   2      -1.65188223         2971.604     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.004
                                      (S)            -0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04697514     -2023733.481    -0.991
   7   1s1/2  1/2  -1   1    -392.04697511      2023733.480     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00269607      -180158.014    -0.998
   7   2s1/2  1/2  -1   2     -43.00270360       180157.972     0.998
                                                     -0.042     0.000

   7   2p3/2 -3/2  -2   9     -35.60671393       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60671589       -10091.910    -0.333
   7   2p1/2 -1/2   1   5     -36.12700828       -53013.423     0.332
   7   2p3/2  1/2  -2   2     -35.60671786        10092.102     0.333
   7   2p1/2  1/2   1   2     -36.12700636        53013.238    -0.332
   7   2p3/2  3/2  -2   2     -35.60671982        30276.015     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94699439       -25404.608    -1.000
   7   3s1/2  1/2  -1   3      -3.94701383        25404.623     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.02860658        -3603.269    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861290        -1200.778    -0.333
   7   3p1/2 -1/2   1   5      -2.09013223        -6329.306     0.333
   7   3p3/2  1/2  -2   3      -2.02861922         1201.403     0.333
   7   3p1/2  1/2   1   3      -2.09012589         6328.678    -0.333
   7   3p3/2  3/2  -2   3      -2.02862555         3603.272     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.028
                                      (S)            -0.029
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21412955     -2312161.232    -0.990
   8   1s1/2  1/2  -1   1    -430.21412970      2312161.226     0.990
                                                     -0.006     0.000

   8   2s1/2 -1/2  -1   7     -48.05886565      -209110.013    -0.998
   8   2s1/2  1/2  -1   2     -48.05890355       209109.802     0.998
                                                     -0.212     0.000

   8   2p3/2 -3/2  -2   9     -40.11354101       -35186.745    -0.998
   8   2p3/2 -1/2  -2   3     -40.11355090       -11728.449    -0.333
   8   2p1/2 -1/2   1   5     -40.74715748       -61883.882     0.332
   8   2p3/2  1/2  -2   2     -40.11356079        11729.369     0.333
   8   2p1/2  1/2   1   2     -40.74714781        61882.997    -0.332
   8   2p3/2  3/2  -2   2     -40.11357068        35186.709     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49739926       -29948.266    -1.000
   8   3s1/2  1/2  -1   3      -4.49748814        29948.359     1.000
                                                      0.093    -0.000

   8   3p3/2 -3/2  -2  14      -2.38996384        -4286.650    -1.000
   8   3p3/2 -1/2  -2   3      -2.38999259        -1427.532    -0.334
   8   3p1/2 -1/2   1   5      -2.46677910        -7567.491     0.334
   8   3p3/2  1/2  -2   3      -2.39002137         1430.246     0.332
   8   3p1/2  1/2   1   3      -2.46675019         7564.756    -0.332
   8   3p3/2  3/2  -2   3      -2.39005017         4286.671     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000009


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874590
                  INT       -0.0317874590     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005974
                  INT       -0.0000005974     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000156
                  INT        0.0000000156     RAT   1.0000000007
 IT   2  charge   DNS       -0.0376988138
                  INT       -0.0376988138     RAT   1.0000000000
 IT   2  spin     DNS        0.0000019475
                  INT        0.0000019475     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005443
                  INT       -0.0000005443     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419990
                  INT       -0.0169419990     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000179545
                  INT       -0.0000179545     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005467
                  INT        0.0000005467     RAT   1.0000000000
 IT   4  charge   DNS        0.0039483894
                  INT        0.0039483894     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000239292
                  INT       -0.0000239292     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002726
                  INT        0.0000002726     RAT   1.0000000002
 IT   5  charge   DNS       -0.0321088795
                  INT       -0.0321088795     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003147
                  INT       -0.0000003147     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000130
                  INT       -0.0000000130     RAT   0.9999999954
 IT   6  charge   DNS       -0.0432201252
                  INT       -0.0432201252     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000036661
                  INT       -0.0000036661     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001436
                  INT        0.0000001436     RAT   1.0000000001
 IT   7  charge   DNS       -0.0277929161
                  INT       -0.0277929161     RAT   1.0000000000
 IT   7  spin     DNS        0.0000062902
                  INT        0.0000062902     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004807
                  INT       -0.0000004807     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590601
                  INT       -0.0068590601     RAT   1.0000000000
 IT   8  spin     DNS        0.0000319250
                  INT        0.0000319250     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000007977
                  INT       -0.0000007977     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997671
 <SCF>:     TOTDOSEF    33.5475803171  TOTDOSEFX   33.5475803171

 <CHRDNS>:  TOTNOS       8.9999997671  DQ          -0.0000002329
 <CHRDNS>:  TOTDOS      33.5475803171  TOTDOSX     33.5475803171


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000023 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69790427


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.7655   0.3372    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0001   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329806 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.7675   0.6822   -0.0002   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0026  -0.0000   0.00011 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0028   0.0000   0.00011 -0.00000    -0.01 v+c   -0.01
 E_band         2.19481263 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.05
  p    2.6211   0.7461   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0023  -0.0004   0.00003  0.00001     0.00 cor    0.05
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0024  -0.0005   0.00003  0.00001    -0.04 v+c    0.01
 E_band         2.84360453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.05
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6011   4.6030    0.0000  -0.0006  -0.00015  0.00001     0.00 cor    0.05
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0001  -0.0006  -0.00015  0.00001    -0.04 v+c    0.01
 E_band         3.48726361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0001  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0001  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.27711773 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5837   0.7005   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0015   0.0000  -0.00005  0.00000     0.00 cor   -0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0015  -0.0000  -0.00005  0.00000     0.00 v+c   -0.00
 E_band         2.18007723 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4589   0.7622   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0022   0.0002  -0.00002 -0.00000    -0.00 cor   -0.03
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0022   0.0002  -0.00002 -0.00000     0.01 v+c   -0.01
 E_band         2.82658072 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.12
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0004   0.0012   0.00047 -0.00001    -0.01 cor   -0.12
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0005   0.0012   0.00047 -0.00001     0.06 v+c   -0.06
 E_band         3.47446533 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0001           -0.00000
 E_band         4.89134270 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232379306932     
 <SCF>:   QEL    21.908025116378020     
 <SCF>:   QEL    23.001413679806760     
 <SCF>:   QEL    24.081829632240012     
 <SCF>:   QEL    12.997750822219466     
 <SCF>:   QEL    21.920062903195181     
 <SCF>:   QEL    23.012570076380815     
 <SCF>:   QEL    24.093235583527431     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843321

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  9.6684D-06     B =  5.0034D-06
     rms-error for type  2:  V =  3.3579D-06     B =  1.3599D-05
     rms-error for type  3:  V =  3.1818D-06     B =  1.7604D-05
     rms-error for type  4:  V =  8.5640D-06     B =  9.5003D-06
     rms-error for type  5:  V =  1.1033D-05     B =  2.3189D-06
     rms-error for type  6:  V =  3.4210D-06     B =  1.4769D-05
     rms-error for type  7:  V =  4.3269D-06     B =  1.5401D-05
     rms-error for type  8:  V =  4.1599D-06     B =  1.0057D-05
     iter.  77     average:  V =  1.1033D-05     B =  1.7604D-05

     execution time for last iteration        11.211 sec


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


 *******************************************************************************
  77 ERR 0.110E-04 0.176E-04 EF  0.69790  0.00000 D  33.548 M   0.0001  -0.0000
     ETOT      -3090.29843321    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633091     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144391     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700164
          Ti     2  22   2  p  3/2     -31.277168     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040611     2     2    core     -
          V      3  23   2  s  1/2     -42.996153     2     4    core     -
          V      3  23   2  p  1/2     -36.120484
          V      3  23   2  p  3/2     -35.600192     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209919     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054898     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743149
          Cr     4  24   2  p  3/2     -40.109554     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639647     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151532     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707241
          Ti     6  22   2  p  3/2     -31.284247     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046982     2     2    core     -
          V      7  23   2  s  1/2     -43.002701     2     4    core     -
          V      7  23   2  p  1/2     -36.127010
          V      7  23   2  p  3/2     -35.606719     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214142     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058888     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747157
          Cr     8  24   2  p  3/2     -40.113560     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443501      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443487       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583638       -23341.910    -1.000
   1   2s1/2  1/2  -1   2      -6.75583623        23341.910     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665448        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665442        -1181.682    -0.333
   1   2p1/2 -1/2   1   6      -3.99898796        -6007.114     0.333
   1   2p3/2  1/2  -2   5      -3.96665436         1181.671     0.333
   1   2p1/2  1/2   1   2      -3.99898803         6007.125    -0.333
   1   2p3/2  3/2  -2   2      -3.96665430         3545.028     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309108     -1761354.893    -0.992
   2   1s1/2  1/2  -1   1    -355.63309110      1761354.893     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439110      -154129.445    -0.999
   2   2s1/2  1/2  -1   1     -38.14439112       154129.445     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.27716751       -25846.259    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716751        -8615.419    -0.333
   2   2p1/2 -1/2   1   6     -31.70016419       -45067.731     0.332
   2   2p3/2  1/2  -2   2     -31.27716752         8615.420     0.333
   2   2p1/2  1/2   1   2     -31.70016418        45067.731    -0.332
   2   2p3/2  3/2  -2   1     -31.27716753        25846.259     0.998
                                                     -0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37964403       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964419        21234.208     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64700241        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700248         -989.790    -0.333
   2   3p1/2 -1/2   1   5      -1.69516112        -5192.255     0.333
   2   3p3/2  1/2  -2   6      -1.64700255          989.797     0.333
   2   3p1/2  1/2   1   2      -1.69516105         5192.248    -0.333
   2   3p3/2  3/2  -2   2      -1.64700262         2969.379     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04061128     -2023733.423    -0.991
   3   1s1/2  1/2  -1   1    -392.04061130      2023733.424     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615727      -180157.939    -0.998
   3   2s1/2  1/2  -1   2     -42.99614790       180157.991     0.998
                                                      0.052    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019592       -30276.054    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019347       -10092.139    -0.333
   3   2p1/2 -1/2   1   5     -36.12048238       -53013.290     0.332
   3   2p3/2  1/2  -2   7     -35.60019102        10091.900     0.333
   3   2p1/2  1/2   1   2     -36.12048478        53013.519    -0.332
   3   2p3/2  3/2  -2   2     -35.60018857        30276.063     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164521       -25397.219    -1.000
   3   3s1/2  1/2  -1   3      -3.94162093        25397.202     1.000
                                                     -0.017     0.000

   3   3p3/2 -3/2  -2  14      -2.02360807        -3601.476    -1.000
   3   3p3/2 -1/2  -2   3      -2.02360016        -1200.882    -0.333
   3   3p1/2 -1/2   1   5      -2.08506844        -6325.543     0.333
   3   3p3/2  1/2  -2   3      -2.02359225         1200.101     0.334
   3   3p1/2  1/2   1   3      -2.08507637         6326.328    -0.333
   3   3p3/2  3/2  -2   3      -2.02358435         3601.472     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20991866     -2312160.514    -0.990
   4   1s1/2  1/2  -1   1    -430.20991863      2312160.515     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490075      -209109.567    -0.998
   4   2s1/2  1/2  -1   2     -48.05489525       209109.598     0.998
                                                      0.030    -0.000

   4   2p3/2 -3/2  -2   9     -40.10955639       -35186.646    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955495       -11728.950    -0.333
   4   2p1/2 -1/2   1   5     -40.74314869       -61883.237     0.332
   4   2p3/2  1/2  -2   6     -40.10955351        11728.816     0.333
   4   2p1/2  1/2   1   2     -40.74315009        61883.366    -0.332
   4   2p3/2  3/2  -2   2     -40.10955208        35186.651     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394753       -29944.334    -1.000
   4   3s1/2  1/2  -1   3      -4.49393434        29944.323     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38671009        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670579        -1428.738    -0.333
   4   3p1/2 -1/2   1   5      -2.46343622        -7564.140     0.333
   4   3p3/2  1/2  -2   3      -2.38670149         1428.333     0.333
   4   3p1/2  1/2   1   3      -2.46344053         7564.548    -0.333
   4   3p3/2  3/2  -2   3      -2.38669719         4285.605     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094360      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094356       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066346       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066341        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152929        -3545.878    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152927        -1181.962    -0.333
   5   2p1/2 -1/2   1   6      -4.00387119        -6008.543     0.333
   5   2p3/2  1/2  -2   6      -3.97152924         1181.957     0.333
   5   2p1/2  1/2   1   2      -4.00387121         6008.547    -0.333
   5   2p3/2  3/2  -2   1      -3.97152922         3545.878     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    -355.63964659     -1761354.419    -0.992
   6   1s1/2  1/2  -1   1    -355.63964655      1761354.419     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153209      -154129.154    -0.999
   6   2s1/2  1/2  -1   1     -38.15153216       154129.154     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28424733       -25846.106    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424734        -8615.368    -0.333
   6   2p1/2 -1/2   1   6     -31.70724095       -45067.458     0.332
   6   2p3/2  1/2  -2   2     -31.28424736         8615.369     0.333
   6   2p1/2  1/2   1   2     -31.70724094        45067.456    -0.332
   6   2p3/2  3/2  -2   1     -31.28424737        25846.106     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502285       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502303        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188088        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188093         -990.532    -0.333
   6   3p1/2 -1/2   1   5      -1.70008490        -5196.049     0.333
   6   3p3/2  1/2  -2   6      -1.65188099          990.538     0.333
   6   3p1/2  1/2   1   2      -1.70008484         5196.043    -0.333
   6   3p3/2  3/2  -2   2      -1.65188104         2971.605     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698192     -2023733.488    -0.991
   7   1s1/2  1/2  -1   1    -392.04698189      2023733.488     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00269933      -180158.013    -0.998
   7   2s1/2  1/2  -1   2     -43.00270352       180157.989     0.998
                                                     -0.023     0.000

   7   2p3/2 -3/2  -2   9     -35.60671738       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60671847       -10091.953    -0.333
   7   2p1/2 -1/2   1   5     -36.12701004       -53013.385     0.332
   7   2p3/2  1/2  -2   6     -35.60671957        10092.060     0.333
   7   2p1/2  1/2   1   2     -36.12700897        53013.283    -0.332
   7   2p3/2  3/2  -2   2     -35.60672066        30276.018     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94699868       -25404.613    -1.000
   7   3s1/2  1/2  -1   3      -3.94700950        25404.621     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861079        -3603.270    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861430        -1200.917    -0.333
   7   3p1/2 -1/2   1   5      -2.09013082        -6329.167     0.333
   7   3p3/2  1/2  -2   3      -2.02861782         1201.264     0.333
   7   3p1/2  1/2   1   3      -2.09012729         6328.817    -0.333
   7   3p3/2  3/2  -2   3      -2.02862134         3603.272     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.016
                                      (S)            -0.016
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21414185     -2312161.247    -0.990
   8   1s1/2  1/2  -1   1    -430.21414197      2312161.243     0.990
                                                     -0.004     0.000

   8   2s1/2 -1/2  -1   7     -48.05887628      -209109.985    -0.998
   8   2s1/2  1/2  -1   2     -48.05889876       209109.860     0.998
                                                     -0.125     0.000

   8   2p3/2 -3/2  -2   9     -40.11355091       -35186.741    -0.998
   8   2p3/2 -1/2  -2   3     -40.11355678       -11728.637    -0.333
   8   2p1/2 -1/2   1   5     -40.74715946       -61883.709     0.332
   8   2p3/2  1/2  -2   2     -40.11356265        11729.184     0.333
   8   2p1/2  1/2   1   2     -40.74715372        61883.184    -0.332
   8   2p3/2  3/2  -2   2     -40.11356852        35186.720     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49741751       -29948.286    -1.000
   8   3s1/2  1/2  -1   3      -4.49746998        29948.343     1.000
                                                      0.057    -0.000

   8   3p3/2 -3/2  -2  14      -2.38998162        -4286.655    -1.000
   8   3p3/2 -1/2  -2   3      -2.38999858        -1428.088    -0.334
   8   3p1/2 -1/2   1   5      -2.46677323        -7566.932     0.334
   8   3p3/2  1/2  -2   3      -2.39001555         1429.688     0.333
   8   3p1/2  1/2   1   3      -2.46675618         7565.319    -0.332
   8   3p3/2  3/2  -2   3      -2.39003252         4286.668     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.072
                                      (S)            -0.072
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000005


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874502
                  INT       -0.0317874502     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003870
                  INT       -0.0000003870     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000084
                  INT        0.0000000084     RAT   0.9999999935
 IT   2  charge   DNS       -0.0376988908
                  INT       -0.0376988908     RAT   1.0000000000
 IT   2  spin     DNS        0.0000008674
                  INT        0.0000008674     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003303
                  INT       -0.0000003303     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169420252
                  INT       -0.0169420252     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000112259
                  INT       -0.0000112259     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003308
                  INT        0.0000003308     RAT   1.0000000000
 IT   4  charge   DNS        0.0039483956
                  INT        0.0039483956     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000122934
                  INT       -0.0000122934     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001474
                  INT        0.0000001474     RAT   0.9999999995
 IT   5  charge   DNS       -0.0321088754
                  INT       -0.0321088754     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002216
                  INT       -0.0000002216     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000099
                  INT       -0.0000000099     RAT   1.0000000018
 IT   6  charge   DNS       -0.0432201601
                  INT       -0.0432201601     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000026082
                  INT       -0.0000026082     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000734
                  INT        0.0000000734     RAT   0.9999999997
 IT   7  charge   DNS       -0.0277929209
                  INT       -0.0277929209     RAT   1.0000000000
 IT   7  spin     DNS        0.0000029141
                  INT        0.0000029141     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002741
                  INT       -0.0000002741     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590425
                  INT       -0.0068590425     RAT   1.0000000000
 IT   8  spin     DNS        0.0000178538
                  INT        0.0000178538     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000004613
                  INT       -0.0000004613     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999962855
 <SCF>:     TOTDOSEF    33.5476090323  TOTDOSEFX   33.5476090323

 <CHRDNS>:  TOTNOS       8.9999962855  DQ          -0.0000037145
 <CHRDNS>:  TOTDOS      33.5476090323  TOTDOSX     33.5476090323


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000371 els.
 E_F CORRECTION      0.00000011
 NEW FERMI ENERGY    0.69790438


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329823 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0014  -0.0000   0.00007 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0016  -0.0000   0.00007 -0.00000    -0.00 v+c   -0.01
 E_band         2.19481293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.6211   0.7461   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0012  -0.0003   0.00001  0.00000     0.00 cor    0.04
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0013  -0.0003   0.00001  0.00000    -0.03 v+c    0.01
 E_band         2.84360516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030   -0.0002  -0.0002  -0.00004  0.00000     0.00 cor    0.02
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0003  -0.0002  -0.00004  0.00000    -0.02 v+c    0.00
 E_band         3.48726373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0001  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711813 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0008  -0.0000  -0.00002  0.00000     0.00 cor   -0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0008  -0.0000  -0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.18007779 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0012   0.0001  -0.00001 -0.00000    -0.00 cor   -0.02
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0012   0.0001  -0.00001 -0.00000     0.01 v+c   -0.01
 E_band         2.82658138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.07
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0002   0.0007   0.00028 -0.00001    -0.01 cor   -0.07
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0003   0.0007   0.00028 -0.00001     0.03 v+c   -0.04
 E_band         3.47446591 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0001           -0.00000
 E_band         4.89134355 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231946165843     
 <SCF>:   QEL    21.908024910646859     
 <SCF>:   QEL    23.001414339523567     
 <SCF>:   QEL    24.081828678030913     
 <SCF>:   QEL    12.997751218221275     
 <SCF>:   QEL    21.920063082986218     
 <SCF>:   QEL    23.012570363305052     
 <SCF>:   QEL    24.093235791484645     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  4.3066D-06     B =  1.3578D-06
     rms-error for type  2:  V =  2.7430D-06     B =  7.4559D-06
     rms-error for type  3:  V =  1.0670D-05     B =  1.3882D-05
     rms-error for type  4:  V =  3.3607D-06     B =  3.5599D-06
     rms-error for type  5:  V =  3.6469D-06     B =  1.5782D-06
     rms-error for type  6:  V =  3.9232D-06     B =  4.5952D-06
     rms-error for type  7:  V =  2.6512D-06     B =  8.7456D-06
     rms-error for type  8:  V =  3.9810D-06     B =  4.3386D-06
     iter.  78     average:  V =  1.0670D-05     B =  1.3882D-05

     execution time for last iteration        11.198 sec


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


 *******************************************************************************
  78 ERR 0.107E-04 0.139E-04 EF  0.69790  0.00000 D  33.548 M   0.0001  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633092     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144391     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700164
          Ti     2  22   2  p  3/2     -31.277168     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040612     2     2    core     -
          V      3  23   2  s  1/2     -42.996153     2     4    core     -
          V      3  23   2  p  1/2     -36.120484
          V      3  23   2  p  3/2     -35.600192     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209920     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054898     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743150
          Cr     4  24   2  p  3/2     -40.109555     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400943     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639647     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151532     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707241
          Ti     6  22   2  p  3/2     -31.284247     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046983     2     2    core     -
          V      7  23   2  s  1/2     -43.002702     2     4    core     -
          V      7  23   2  p  1/2     -36.127010
          V      7  23   2  p  3/2     -35.606719     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214143     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058888     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747157
          Cr     8  24   2  p  3/2     -40.113560     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443460      -345272.813    -0.997
   1   1s1/2  1/2  -1   1    -109.39443449       345272.813     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583627       -23341.910    -1.000
   1   2s1/2  1/2  -1   2      -6.75583615        23341.910     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665438        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665433        -1181.681    -0.333
   1   2p1/2 -1/2   1   6      -3.99898788        -6007.115     0.333
   1   2p3/2  1/2  -2   5      -3.96665428         1181.672     0.333
   1   2p1/2  1/2   1   2      -3.99898793         6007.124    -0.333
   1   2p3/2  3/2  -2   2      -3.96665423         3545.028     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309199     -1761354.894    -0.992
   2   1s1/2  1/2  -1   1    -355.63309200      1761354.894     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439126      -154129.447    -0.999
   2   2s1/2  1/2  -1   1     -38.14439136       154129.446     0.999
                                                     -0.001     0.000

   2   2p3/2 -3/2  -2  10     -31.27716775       -25846.259    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716778        -8615.418    -0.333
   2   2p1/2 -1/2   1   6     -31.70016448       -45067.733     0.332
   2   2p3/2  1/2  -2   2     -31.27716781         8615.421     0.333
   2   2p1/2  1/2   1   2     -31.70016445        45067.730    -0.332
   2   2p3/2  3/2  -2   1     -31.27716784        25846.259     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37964390       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964427        21234.208     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700229        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700243         -989.786    -0.333
   2   3p1/2 -1/2   1   5      -1.69516113        -5192.258     0.333
   2   3p3/2  1/2  -2   2      -1.64700257          989.800     0.333
   2   3p1/2  1/2   1   2      -1.69516100         5192.244    -0.333
   2   3p3/2  3/2  -2   2      -1.64700270         2969.379     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04061218     -2023733.424    -0.991
   3   1s1/2  1/2  -1   1    -392.04061219      2023733.425     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615649      -180157.945    -0.998
   3   2s1/2  1/2  -1   2     -42.99614894       180157.987     0.998
                                                      0.042    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019541       -30276.055    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019344       -10092.116    -0.333
   3   2p1/2 -1/2   1   5     -36.12048283       -53013.312     0.332
   3   2p3/2  1/2  -2   2     -35.60019146        10091.923     0.333
   3   2p1/2  1/2   1   2     -36.12048476        53013.498    -0.332
   3   2p3/2  3/2  -2   2     -35.60018949        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164284       -25397.218    -1.000
   3   3s1/2  1/2  -1   3      -3.94162324        25397.204     1.000
                                                     -0.014     0.000

   3   3p3/2 -3/2  -2  14      -2.02360576        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359937        -1200.807    -0.333
   3   3p1/2 -1/2   1   5      -2.08506918        -6325.619     0.333
   3   3p3/2  1/2  -2   3      -2.02359299         1200.176     0.333
   3   3p1/2  1/2   1   3      -2.08507558         6326.252    -0.333
   3   3p3/2  3/2  -2   3      -2.02358662         3601.472     1.000
                                                     -0.000     0.000

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


          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    -430.20992022     -2312160.516    -0.990
   4   1s1/2  1/2  -1   1    -430.20992024      2312160.516     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05489821      -209109.585    -0.998
   4   2s1/2  1/2  -1   1     -48.05489848       209109.584     0.998
                                                     -0.002     0.000

   4   2p3/2 -3/2  -2   9     -40.10955459       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955466       -11728.880    -0.333
   4   2p1/2 -1/2   1   5     -40.74314990       -61883.305     0.332
   4   2p3/2  1/2  -2   2     -40.10955474        11728.886     0.333
   4   2p1/2  1/2   1   2     -40.74314983        61883.299    -0.332
   4   2p3/2  3/2  -2   1     -40.10955481        35186.649     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49394079       -29944.327    -1.000
   4   3s1/2  1/2  -1   2      -4.49394111        29944.331     1.000
                                                      0.004    -0.000

   4   3p3/2 -3/2  -2  14      -2.38670355        -4285.606    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670362        -1428.532    -0.333
   4   3p1/2 -1/2   1   5      -2.46343843        -7564.348     0.333
   4   3p3/2  1/2  -2   7      -2.38670370         1428.539     0.333
   4   3p1/2  1/2   1   2      -2.46343835         7564.340    -0.333
   4   3p3/2  3/2  -2   2      -2.38670377         4285.607     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094312      -345273.802    -0.997
   5   1s1/2  1/2  -1   1    -109.40094307       345273.802     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066334       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066328        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152918        -3545.878    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152915        -1181.962    -0.333
   5   2p1/2 -1/2   1   6      -4.00387107        -6008.542     0.333
   5   2p3/2  1/2  -2   6      -3.97152912         1181.957     0.333
   5   2p1/2  1/2   1   2      -4.00387110         6008.547    -0.333
   5   2p3/2  3/2  -2   1      -3.97152909         3545.878     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    -355.63964720     -1761354.420    -0.992
   6   1s1/2  1/2  -1   1    -355.63964717      1761354.420     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153228      -154129.154    -0.999
   6   2s1/2  1/2  -1   1     -38.15153217       154129.155     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424755       -25846.106    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424752        -8615.370    -0.333
   6   2p1/2 -1/2   1   6     -31.70724108       -45067.456     0.332
   6   2p3/2  1/2  -2   2     -31.28424748         8615.367     0.333
   6   2p1/2  1/2   1   2     -31.70724111        45067.459    -0.332
   6   2p3/2  3/2  -2   1     -31.28424745        25846.106     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502308       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502274        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188111        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188099         -990.541    -0.333
   6   3p1/2 -1/2   1   5      -1.70008478        -5196.040     0.333
   6   3p3/2  1/2  -2   2      -1.65188087          990.529     0.333
   6   3p1/2  1/2   1   2      -1.70008490         5196.052    -0.333
   6   3p3/2  3/2  -2   2      -1.65188076         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698264     -2023733.489    -0.991
   7   1s1/2  1/2  -1   1    -392.04698262      2023733.489     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270014      -180158.010    -0.998
   7   2s1/2  1/2  -1   2     -43.00270291       180157.994     0.998
                                                     -0.016     0.000

   7   2p3/2 -3/2  -2   9     -35.60671810       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60671882       -10091.972    -0.333
   7   2p1/2 -1/2   1   5     -36.12701002       -53013.368     0.332
   7   2p3/2  1/2  -2   6     -35.60671954        10092.042     0.333
   7   2p1/2  1/2   1   2     -36.12700932        53013.300    -0.332
   7   2p3/2  3/2  -2   2     -35.60672026        30276.019     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700050       -25404.614    -1.000
   7   3s1/2  1/2  -1   3      -3.94700765        25404.619     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861256        -3603.270    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861489        -1200.976    -0.333
   7   3p1/2 -1/2   1   5      -2.09013021        -6329.107     0.333
   7   3p3/2  1/2  -2   3      -2.02861721         1201.205     0.333
   7   3p1/2  1/2   1   2      -2.09012788         6328.877    -0.333
   7   3p3/2  3/2  -2   3      -2.02861953         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.010
                                      (S)            -0.010
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21414323     -2312161.248    -0.990
   8   1s1/2  1/2  -1   1    -430.21414331      2312161.246     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888054      -209109.964    -0.998
   8   2s1/2  1/2  -1   2     -48.05889496       209109.884     0.998
                                                     -0.080     0.000

   8   2p3/2 -3/2  -2   9     -40.11355440       -35186.738    -0.998
   8   2p3/2 -1/2  -2   3     -40.11355817       -11728.735    -0.333
   8   2p1/2 -1/2   1   5     -40.74715878       -61883.615     0.332
   8   2p3/2  1/2  -2   7     -40.11356193        11729.086     0.333
   8   2p1/2  1/2   1   2     -40.74715510        61883.278    -0.332
   8   2p3/2  3/2  -2   2     -40.11356570        35186.724     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49742700       -29948.296    -1.000
   8   3s1/2  1/2  -1   3      -4.49746053        29948.334     1.000
                                                      0.038    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999086        -4286.657    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000168        -1428.377    -0.334
   8   3p1/2 -1/2   1   5      -2.46677017        -7566.641     0.333
   8   3p3/2  1/2  -2   3      -2.39001251         1429.398     0.333
   8   3p1/2  1/2   1   3      -2.46675929         7565.611    -0.333
   8   3p3/2  3/2  -2   3      -2.39002334         4286.665     1.000
                                                     -0.000    -0.000

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


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874599
                  INT       -0.0317874599     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002957
                  INT       -0.0000002957     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000054
                  INT        0.0000000054     RAT   0.9999999845
 IT   2  charge   DNS       -0.0376988388
                  INT       -0.0376988388     RAT   1.0000000000
 IT   2  spin     DNS        0.0000005319
                  INT        0.0000005319     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002338
                  INT       -0.0000002338     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419953
                  INT       -0.0169419953     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000080757
                  INT       -0.0000080757     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002338
                  INT        0.0000002338     RAT   1.0000000001
 IT   4  charge   DNS        0.0039483764
                  INT        0.0039483764     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000060217
                  INT       -0.0000060217     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000893
                  INT        0.0000000893     RAT   1.0000000004
 IT   5  charge   DNS       -0.0321088821
                  INT       -0.0321088821     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001759
                  INT       -0.0000001759     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000088
                  INT       -0.0000000088     RAT   0.9999999986
 IT   6  charge   DNS       -0.0432201360
                  INT       -0.0432201360     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000020315
                  INT       -0.0000020315     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000283
                  INT        0.0000000283     RAT   0.9999999994
 IT   7  charge   DNS       -0.0277929102
                  INT       -0.0277929102     RAT   1.0000000000
 IT   7  spin     DNS        0.0000011885
                  INT        0.0000011885     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001745
                  INT       -0.0000001745     RAT   1.0000000001
 IT   8  charge   DNS       -0.0068590482
                  INT       -0.0068590482     RAT   1.0000000000
 IT   8  spin     DNS        0.0000103894
                  INT        0.0000103894     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002851
                  INT       -0.0000002851     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994017
 <SCF>:     TOTDOSEF    33.5475784595  TOTDOSEFX   33.5475784595

 <CHRDNS>:  TOTNOS       8.9999994017  DQ          -0.0000005983
 <CHRDNS>:  TOTDOS      33.5475784595  TOTDOSX     33.5475784595


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000060 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69790440


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329826 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0009  -0.0000   0.00004 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0010  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481284 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.6211   0.7461   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0006  -0.0002  -0.00000  0.00000     0.00 cor    0.03
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0007  -0.0002  -0.00000  0.00000    -0.02 v+c    0.01
 E_band         2.84360521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.00
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c   -0.01
 E_band         3.48726384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711815 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0004  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0004  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007773 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0007   0.0001   0.00000 -0.00000    -0.00 cor   -0.01
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0007   0.0001   0.00001 -0.00000     0.00 v+c   -0.01
 E_band         2.82658144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.05
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0004   0.00018 -0.00001    -0.00 cor   -0.04
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0004   0.00018 -0.00001     0.02 v+c   -0.02
 E_band         3.47446636 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134369 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231867242504     
 <SCF>:   QEL    21.908024630917698     
 <SCF>:   QEL    23.001414323585973     
 <SCF>:   QEL    24.081828725066583     
 <SCF>:   QEL    12.997751138723803     
 <SCF>:   QEL    21.920062872959964     
 <SCF>:   QEL    23.012570332071707     
 <SCF>:   QEL    24.093236440591678     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  3.5710D-06     B =  1.4081D-06
     rms-error for type  2:  V =  5.6389D-06     B =  6.2317D-06
     rms-error for type  3:  V =  1.1240D-05     B =  1.3072D-05
     rms-error for type  4:  V =  2.2208D-06     B =  3.8188D-06
     rms-error for type  5:  V =  3.2880D-06     B =  2.0447D-06
     rms-error for type  6:  V =  7.5082D-06     B =  2.6934D-06
     rms-error for type  7:  V =  1.3174D-06     B =  6.9913D-06
     rms-error for type  8:  V =  1.1213D-05     B =  4.3502D-06
     iter.  79     average:  V =  1.1240D-05     B =  1.3072D-05

     execution time for last iteration        11.196 sec


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


 *******************************************************************************
  79 ERR 0.112E-04 0.131E-04 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633092     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144391     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700165
          Ti     2  22   2  p  3/2     -31.277168     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040613     2     2    core     -
          V      3  23   2  s  1/2     -42.996153     2     4    core     -
          V      3  23   2  p  1/2     -36.120484
          V      3  23   2  p  3/2     -35.600193     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209921     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054899     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743150
          Cr     4  24   2  p  3/2     -40.109555     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400943     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639647     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151532     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707241
          Ti     6  22   2  p  3/2     -31.284248     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046983     2     2    core     -
          V      7  23   2  s  1/2     -43.002702     2     4    core     -
          V      7  23   2  p  1/2     -36.127010
          V      7  23   2  p  3/2     -35.606719     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214144     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058888     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747157
          Cr     8  24   2  p  3/2     -40.113560     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443463      -345272.813    -0.997
   1   1s1/2  1/2  -1   1    -109.39443452       345272.813     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583628       -23341.910    -1.000
   1   2s1/2  1/2  -1   2      -6.75583615        23341.910     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665438        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665433        -1181.681    -0.333
   1   2p1/2 -1/2   1   6      -3.99898789        -6007.115     0.333
   1   2p3/2  1/2  -2   5      -3.96665428         1181.672     0.333
   1   2p1/2  1/2   1   2      -3.99898794         6007.124    -0.333
   1   2p3/2  3/2  -2   2      -3.96665423         3545.028     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309222     -1761354.894    -0.992
   2   1s1/2  1/2  -1   1    -355.63309223      1761354.894     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439135      -154129.447    -0.999
   2   2s1/2  1/2  -1   1     -38.14439144       154129.447     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.27716786       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716789        -8615.419    -0.333
   2   2p1/2 -1/2   1   6     -31.70016458       -45067.733     0.332
   2   2p3/2  1/2  -2   2     -31.27716791         8615.421     0.333
   2   2p1/2  1/2   1   2     -31.70016455        45067.730    -0.332
   2   2p3/2  3/2  -2   1     -31.27716793        25846.259     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37964393       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964426        21234.208     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700232        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700244         -989.787    -0.333
   2   3p1/2 -1/2   1   5      -1.69516113        -5192.257     0.333
   2   3p3/2  1/2  -2   6      -1.64700256          989.799     0.333
   2   3p1/2  1/2   1   2      -1.69516101         5192.245    -0.333
   2   3p3/2  3/2  -2   2      -1.64700268         2969.379     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04061250     -2023733.424    -0.991
   3   1s1/2  1/2  -1   1    -392.04061252      2023733.425     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615667      -180157.945    -0.998
   3   2s1/2  1/2  -1   2     -42.99614907       180157.987     0.998
                                                      0.042    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019561       -30276.055    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019362       -10092.116    -0.333
   3   2p1/2 -1/2   1   5     -36.12048300       -53013.312     0.332
   3   2p3/2  1/2  -2   2     -35.60019163        10091.923     0.333
   3   2p1/2  1/2   1   2     -36.12048495        53013.498    -0.332
   3   2p3/2  3/2  -2   2     -35.60018965        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164291       -25397.218    -1.000
   3   3s1/2  1/2  -1   3      -3.94162320        25397.204     1.000
                                                     -0.014     0.000

   3   3p3/2 -3/2  -2  14      -2.02360582        -3601.476    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359941        -1200.808    -0.333
   3   3p1/2 -1/2   1   5      -2.08506918        -6325.617     0.333
   3   3p3/2  1/2  -2   3      -2.02359299         1200.175     0.333
   3   3p1/2  1/2   1   3      -2.08507561         6326.254    -0.333
   3   3p3/2  3/2  -2   3      -2.02358658         3601.472     1.000
                                                     -0.000     0.000

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


          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    -430.20992076     -2312160.517    -0.990
   4   1s1/2  1/2  -1   1    -430.20992076      2312160.517     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05489868      -209109.584    -0.998
   4   2s1/2  1/2  -1   1     -48.05489846       209109.586     0.998
                                                      0.001    -0.000

   4   2p3/2 -3/2  -2   9     -40.10955504       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955499       -11728.886    -0.333
   4   2p1/2 -1/2   1   5     -40.74315011       -61883.300     0.332
   4   2p3/2  1/2  -2   8     -40.10955493        11728.880     0.333
   4   2p1/2  1/2   1   2     -40.74315016        61883.305    -0.332
   4   2p3/2  3/2  -2   1     -40.10955488        35186.649     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394137       -29944.328    -1.000
   4   3s1/2  1/2  -1   2      -4.49394055        29944.331     1.000
                                                      0.003    -0.000

   4   3p3/2 -3/2  -2  14      -2.38670411        -4285.606    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670382        -1428.549    -0.333
   4   3p1/2 -1/2   1   5      -2.46343826        -7564.330     0.333
   4   3p3/2  1/2  -2   2      -2.38670352         1428.522     0.333
   4   3p1/2  1/2   1   2      -2.46343855         7564.358    -0.333
   4   3p3/2  3/2  -2   2      -2.38670323         4285.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094316      -345273.802    -0.997
   5   1s1/2  1/2  -1   1    -109.40094311       345273.802     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066336       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066330        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152919        -3545.878    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152917        -1181.962    -0.333
   5   2p1/2 -1/2   1   6      -4.00387109        -6008.542     0.333
   5   2p3/2  1/2  -2   6      -3.97152914         1181.957     0.333
   5   2p1/2  1/2   1   2      -4.00387111         6008.547    -0.333
   5   2p3/2  3/2  -2   1      -3.97152911         3545.878     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    -355.63964742     -1761354.420    -0.992
   6   1s1/2  1/2  -1   1    -355.63964740      1761354.420     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153237      -154129.155    -0.999
   6   2s1/2  1/2  -1   1     -38.15153225       154129.155     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424765       -25846.106    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424762        -8615.371    -0.333
   6   2p1/2 -1/2   1   6     -31.70724118       -45067.456     0.332
   6   2p3/2  1/2  -2   2     -31.28424758         8615.367     0.333
   6   2p1/2  1/2   1   2     -31.70724122        45067.459    -0.332
   6   2p3/2  3/2  -2   1     -31.28424755        25846.106     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502310       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502274        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188113        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188101         -990.541    -0.333
   6   3p1/2 -1/2   1   5      -1.70008479        -5196.039     0.333
   6   3p3/2  1/2  -2   2      -1.65188088          990.528     0.333
   6   3p1/2  1/2   1   2      -1.70008492         5196.052    -0.333
   6   3p3/2  3/2  -2   2      -1.65188075         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698294     -2023733.489    -0.991
   7   1s1/2  1/2  -1   1    -392.04698291      2023733.489     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270024      -180158.010    -0.998
   7   2s1/2  1/2  -1   2     -43.00270307       180157.994     0.998
                                                     -0.016     0.000

   7   2p3/2 -3/2  -2   9     -35.60671823       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60671896       -10091.971    -0.333
   7   2p1/2 -1/2   1   5     -36.12701018       -53013.369     0.332
   7   2p3/2  1/2  -2   6     -35.60671970        10092.043     0.333
   7   2p1/2  1/2   1   2     -36.12700946        53013.300    -0.332
   7   2p3/2  3/2  -2   2     -35.60672044        30276.019     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700043       -25404.614    -1.000
   7   3s1/2  1/2  -1   3      -3.94700774        25404.620     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861250        -3603.270    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861487        -1200.973    -0.333
   7   3p1/2 -1/2   1   5      -2.09013025        -6329.110     0.333
   7   3p3/2  1/2  -2   3      -2.02861725         1201.207     0.333
   7   3p1/2  1/2   1   2      -2.09012787         6328.874    -0.333
   7   3p3/2  3/2  -2   3      -2.02861962         3603.271     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    -430.21414378     -2312161.249    -0.990
   8   1s1/2  1/2  -1   1    -430.21414387      2312161.246     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.05888050      -209109.966    -0.998
   8   2s1/2  1/2  -1   2     -48.05889546       209109.883     0.998
                                                     -0.083     0.000

   8   2p3/2 -3/2  -2   9     -40.11355446       -35186.738    -0.998
   8   2p3/2 -1/2  -2   3     -40.11355837       -11728.729    -0.333
   8   2p1/2 -1/2   1   5     -40.74715913       -61883.622     0.332
   8   2p3/2  1/2  -2   7     -40.11356228        11729.092     0.333
   8   2p1/2  1/2   1   2     -40.74715531        61883.272    -0.332
   8   2p3/2  3/2  -2   2     -40.11356619        35186.724     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49742639       -29948.295    -1.000
   8   3s1/2  1/2  -1   3      -4.49746117        29948.335     1.000
                                                      0.039    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999026        -4286.657    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000149        -1428.358    -0.334
   8   3p1/2 -1/2   1   5      -2.46677039        -7566.660     0.333
   8   3p3/2  1/2  -2   3      -2.39001272         1429.417     0.333
   8   3p1/2  1/2   1   3      -2.46675910         7565.592    -0.333
   8   3p3/2  3/2  -2   3      -2.39002396         4286.666     1.000
                                                     -0.000    -0.000

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


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317874617
                  INT       -0.0317874617     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002998
                  INT       -0.0000002998     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000055
                  INT        0.0000000055     RAT   0.9999999892
 IT   2  charge   DNS       -0.0376988244
                  INT       -0.0376988244     RAT   1.0000000000
 IT   2  spin     DNS        0.0000005342
                  INT        0.0000005342     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002386
                  INT       -0.0000002386     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419874
                  INT       -0.0169419874     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000082417
                  INT       -0.0000082417     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002386
                  INT        0.0000002386     RAT   1.0000000000
 IT   4  charge   DNS        0.0039483739
                  INT        0.0039483739     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000064780
                  INT       -0.0000064780     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000927
                  INT        0.0000000927     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321088833
                  INT       -0.0321088833     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001783
                  INT       -0.0000001783     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000088
                  INT       -0.0000000088     RAT   0.9999999957
 IT   6  charge   DNS       -0.0432201281
                  INT       -0.0432201281     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000020659
                  INT       -0.0000020659     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000321
                  INT        0.0000000321     RAT   0.9999999998
 IT   7  charge   DNS       -0.0277929070
                  INT       -0.0277929070     RAT   1.0000000000
 IT   7  spin     DNS        0.0000013037
                  INT        0.0000013037     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001802
                  INT       -0.0000001802     RAT   0.9999999998
 IT   8  charge   DNS       -0.0068590534
                  INT       -0.0068590534     RAT   1.0000000000
 IT   8  spin     DNS        0.0000109098
                  INT        0.0000109098     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002969
                  INT       -0.0000002969     RAT   1.0000000005

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000527
 <SCF>:     TOTDOSEF    33.5475728766  TOTDOSEFX   33.5475728766

 <CHRDNS>:  TOTNOS       9.0000000527  DQ           0.0000000527
 <CHRDNS>:  TOTDOS      33.5475728766  TOTDOSX     33.5475728766


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

 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    0.69790440


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329825 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0009  -0.0000   0.00004 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0010  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481286 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.6211   0.7461   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0007  -0.0002   0.00000  0.00000     0.00 cor    0.03
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0008  -0.0002   0.00000  0.00000    -0.02 v+c    0.01
 E_band         2.84360521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.00
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         3.48726382 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711815 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0004  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0004  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007776 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0008   0.0001   0.00000 -0.00000    -0.00 cor   -0.01
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0007   0.0001   0.00000 -0.00000     0.00 v+c   -0.01
 E_band         2.82658144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.05
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7931   4.6056   -0.0001   0.0004   0.00019 -0.00001    -0.00 cor   -0.05
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0005   0.00019 -0.00001     0.02 v+c   -0.03
 E_band         3.47446630 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134368 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231865480371     
 <SCF>:   QEL    21.908024683304635     
 <SCF>:   QEL    23.001414317977432     
 <SCF>:   QEL    24.081828697147689     
 <SCF>:   QEL    12.997751165962965     
 <SCF>:   QEL    21.920062930599524     
 <SCF>:   QEL    23.012570340350756     
 <SCF>:   QEL    24.093236332924580     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  3.5304D-06     B =  1.4001D-06
     rms-error for type  2:  V =  4.9892D-06     B =  6.1155D-06
     rms-error for type  3:  V =  1.1005D-05     B =  1.2985D-05
     rms-error for type  4:  V =  2.5116D-06     B =  3.7488D-06
     rms-error for type  5:  V =  2.9791D-06     B =  2.0412D-06
     rms-error for type  6:  V =  6.7516D-06     B =  2.5619D-06
     rms-error for type  7:  V =  1.3374D-06     B =  6.9350D-06
     rms-error for type  8:  V =  9.8518D-06     B =  4.3114D-06
     iter.  80     average:  V =  1.1005D-05     B =  1.2985D-05

     execution time for last iteration        11.202 sec


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


 *******************************************************************************
  80 ERR 0.110E-04 0.130E-04 EF  0.69790 -0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633094     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700165
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040615     2     2    core     -
          V      3  23   2  s  1/2     -42.996154     2     4    core     -
          V      3  23   2  p  1/2     -36.120485
          V      3  23   2  p  3/2     -35.600194     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209925     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054900     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743152
          Cr     4  24   2  p  3/2     -40.109557     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400943     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639649     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284248     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046985     2     2    core     -
          V      7  23   2  s  1/2     -43.002702     2     4    core     -
          V      7  23   2  p  1/2     -36.127011
          V      7  23   2  p  3/2     -35.606720     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214148     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058890     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747159
          Cr     8  24   2  p  3/2     -40.113562     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443468      -345272.813    -0.997
   1   1s1/2  1/2  -1   1    -109.39443458       345272.813     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583626       -23341.910    -1.000
   1   2s1/2  1/2  -1   2      -6.75583616        23341.911     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665438        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665433        -1181.680    -0.333
   1   2p1/2 -1/2   1   6      -3.99898790        -6007.115     0.333
   1   2p3/2  1/2  -2   6      -3.96665429         1181.672     0.333
   1   2p1/2  1/2   1   2      -3.99898794         6007.123    -0.333
   1   2p3/2  3/2  -2   2      -3.96665425         3545.028     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309388     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309388      1761354.896     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439192      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439196       154129.449     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.27716855       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716856        -8615.419    -0.333
   2   2p1/2 -1/2   1   6     -31.70016525       -45067.733     0.332
   2   2p3/2  1/2  -2   2     -31.27716857         8615.421     0.333
   2   2p1/2  1/2   1   2     -31.70016524        45067.732    -0.332
   2   2p3/2  3/2  -2   1     -31.27716858        25846.260     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37964401       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964418        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700241        -2969.380    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700248         -989.790    -0.333
   2   3p1/2 -1/2   1   5      -1.69516112        -5192.255     0.333
   2   3p3/2  1/2  -2   6      -1.64700254          989.797     0.333
   2   3p1/2  1/2   1   2      -1.69516105         5192.248    -0.333
   2   3p3/2  3/2  -2   2      -1.64700261         2969.379     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    -392.04061499     -2023733.426    -0.991
   3   1s1/2  1/2  -1   1    -392.04061500      2023733.427     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615724      -180157.951    -0.998
   3   2s1/2  1/2  -1   2     -42.99615076       180157.987     0.998
                                                      0.036    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019645       -30276.056    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019476       -10092.102    -0.333
   3   2p1/2 -1/2   1   5     -36.12048444       -53013.327     0.332
   3   2p3/2  1/2  -2   2     -35.60019306        10091.937     0.333
   3   2p1/2  1/2   1   2     -36.12048610        53013.486    -0.332
   3   2p3/2  3/2  -2   2     -35.60019137        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164157       -25397.218    -1.000
   3   3s1/2  1/2  -1   3      -3.94162476        25397.206     1.000
                                                     -0.012     0.000

   3   3p3/2 -3/2  -2  14      -2.02360450        -3601.476    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359902        -1200.762    -0.333
   3   3p1/2 -1/2   1   5      -2.08506974        -6325.664     0.333
   3   3p3/2  1/2  -2   3      -2.02359355         1200.221     0.333
   3   3p1/2  1/2   1   3      -2.08507523         6326.208    -0.333
   3   3p3/2  3/2  -2   3      -2.02358807         3601.473     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          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    -430.20992455     -2312160.520    -0.990
   4   1s1/2  1/2  -1   1    -430.20992457      2312160.520     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05489955      -209109.592    -0.998
   4   2s1/2  1/2  -1   2     -48.05490048       209109.587     0.998
                                                     -0.005     0.000

   4   2p3/2 -3/2  -2   9     -40.10955631       -35186.650    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955656       -11728.872    -0.333
   4   2p1/2 -1/2   1   5     -40.74315199       -61883.315     0.332
   4   2p3/2  1/2  -2   2     -40.10955680        11728.895     0.333
   4   2p1/2  1/2   1   2     -40.74315175        61883.293    -0.332
   4   2p3/2  3/2  -2   1     -40.10955705        35186.650     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49394007       -29944.328    -1.000
   4   3s1/2  1/2  -1   2      -4.49394197        29944.333     1.000
                                                      0.005    -0.000

   4   3p3/2 -3/2  -2  14      -2.38670284        -4285.606    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670343        -1428.508    -0.333
   4   3p1/2 -1/2   1   5      -2.46343876        -7564.373     0.333
   4   3p3/2  1/2  -2   2      -2.38670402         1428.563     0.333
   4   3p1/2  1/2   1   2      -2.46343816         7564.316    -0.333
   4   3p3/2  3/2  -2   2      -2.38670461         4285.608     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094321      -345273.802    -0.997
   5   1s1/2  1/2  -1   1    -109.40094316       345273.802     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066338       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066332        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152922        -3545.878    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152920        -1181.962    -0.333
   5   2p1/2 -1/2   1   6      -4.00387112        -6008.543     0.333
   5   2p3/2  1/2  -2   6      -3.97152917         1181.957     0.333
   5   2p1/2  1/2   1   2      -4.00387114         6008.547    -0.333
   5   2p3/2  3/2  -2   1      -3.97152915         3545.879     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    -355.63964903     -1761354.421    -0.992
   6   1s1/2  1/2  -1   1    -355.63964901      1761354.421     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153294      -154129.156    -0.999
   6   2s1/2  1/2  -1   1     -38.15153268       154129.157     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424833       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424826        -8615.373    -0.333
   6   2p1/2 -1/2   1   6     -31.70724179       -45067.455     0.332
   6   2p3/2  1/2  -2   2     -31.28424819         8615.365     0.333
   6   2p1/2  1/2   1   2     -31.70724186        45067.462    -0.332
   6   2p3/2  3/2  -2   1     -31.28424811        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502332       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502253        21243.900     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188135        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188109         -990.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70008473        -5196.032     0.333
   6   3p3/2  1/2  -2   2      -1.65188082          990.521     0.333
   6   3p1/2  1/2   1   2      -1.70008500         5196.060    -0.333
   6   3p3/2  3/2  -2   2      -1.65188056         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698505     -2023733.491    -0.991
   7   1s1/2  1/2  -1   1    -392.04698503      2023733.491     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270138      -180158.011    -0.998
   7   2s1/2  1/2  -1   2     -43.00270361       180157.999     0.998
                                                     -0.013     0.000

   7   2p3/2 -3/2  -2   9     -35.60671944       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672002       -10091.979    -0.333
   7   2p1/2 -1/2   1   5     -36.12701110       -53013.363     0.332
   7   2p3/2  1/2  -2   7     -35.60672060        10092.035     0.333
   7   2p1/2  1/2   1   2     -36.12701053        53013.308    -0.332
   7   2p3/2  3/2  -2   2     -35.60672118        30276.020     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700126       -25404.615    -1.000
   7   3s1/2  1/2  -1   3      -3.94700702        25404.620     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861330        -3603.270    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861517        -1200.998    -0.333
   7   3p1/2 -1/2   1   5      -2.09013005        -6329.085     0.333
   7   3p3/2  1/2  -2   2      -2.02861704         1201.183     0.333
   7   3p1/2  1/2   1   2      -2.09012817         6328.900    -0.333
   7   3p3/2  3/2  -2   2      -2.02861891         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.008
                                      (S)            -0.008
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21414790     -2312161.252    -0.990
   8   1s1/2  1/2  -1   1    -430.21414797      2312161.250     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888342      -209109.964    -0.998
   8   2s1/2  1/2  -1   2     -48.05889579       209109.895     0.998
                                                     -0.069     0.000

   8   2p3/2 -3/2  -2   9     -40.11355739       -35186.738    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356062       -11728.760    -0.333
   8   2p1/2 -1/2   1   5     -40.74716073       -61883.594     0.332
   8   2p3/2  1/2  -2   3     -40.11356385        11729.061     0.333
   8   2p1/2  1/2   1   2     -40.74715757        61883.305    -0.332
   8   2p3/2  3/2  -2   2     -40.11356708        35186.727     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49742950       -29948.300    -1.000
   8   3s1/2  1/2  -1   3      -4.49745824        29948.333     1.000
                                                      0.033    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999326        -4286.658    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000254        -1428.450    -0.334
   8   3p1/2 -1/2   1   5      -2.46676949        -7566.568     0.333
   8   3p3/2  1/2  -2   3      -2.39001182         1429.325     0.333
   8   3p1/2  1/2   1   3      -2.46676016         7565.686    -0.333
   8   3p3/2  3/2  -2   3      -2.39002111         4286.665     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.038
                                      (S)            -0.039
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874612
                  INT       -0.0317874612     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002600
                  INT       -0.0000002600     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000043
                  INT        0.0000000043     RAT   0.9999999923
 IT   2  charge   DNS       -0.0376988257
                  INT       -0.0376988257     RAT   1.0000000000
 IT   2  spin     DNS        0.0000003207
                  INT        0.0000003207     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001991
                  INT       -0.0000001991     RAT   1.0000000001
 IT   3  charge   DNS       -0.0169419922
                  INT       -0.0169419922     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000069366
                  INT       -0.0000069366     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001950
                  INT        0.0000001950     RAT   1.0000000001
 IT   4  charge   DNS        0.0039483771
                  INT        0.0039483771     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047624
                  INT       -0.0000047624     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000720
                  INT        0.0000000720     RAT   1.0000000004
 IT   5  charge   DNS       -0.0321088829
                  INT       -0.0321088829     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001604
                  INT       -0.0000001604     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000079
                  INT       -0.0000000079     RAT   0.9999999998
 IT   6  charge   DNS       -0.0432201277
                  INT       -0.0432201277     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000018447
                  INT       -0.0000018447     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000215
                  INT        0.0000000215     RAT   0.9999999986
 IT   7  charge   DNS       -0.0277929089
                  INT       -0.0277929089     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007931
                  INT        0.0000007931     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001458
                  INT       -0.0000001458     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590556
                  INT       -0.0068590556     RAT   1.0000000000
 IT   8  spin     DNS        0.0000086782
                  INT        0.0000086782     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002419
                  INT       -0.0000002419     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997537
 <SCF>:     TOTDOSEF    33.5475774505  TOTDOSEFX   33.5475774505

 <CHRDNS>:  TOTNOS       8.9999997537  DQ          -0.0000002463
 <CHRDNS>:  TOTDOS      33.5475774505  TOTDOSX     33.5475774505


 *******************************************************************************

 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    0.69790440


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329828 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0007  -0.0000   0.00004 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0008  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481292 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6211   0.7461   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0005  -0.0002  -0.00000  0.00000     0.00 cor    0.02
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0006  -0.0002  -0.00000  0.00000    -0.02 v+c    0.01
 E_band         2.84360520 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   19.6012   4.6030   -0.0004  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0005  -0.0000   0.00002  0.00000    -0.01 v+c   -0.01
 E_band         3.48726391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.18007785 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0006   0.0001   0.00001 -0.00000    -0.00 cor   -0.01
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0006   0.0001   0.00001 -0.00000     0.00 v+c   -0.01
 E_band         2.82658150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0004   0.00016 -0.00000    -0.00 cor   -0.04
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0001   0.0004   0.00016 -0.00000     0.02 v+c   -0.02
 E_band         3.47446624 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134376 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231904551879     
 <SCF>:   QEL    21.908024754798795     
 <SCF>:   QEL    23.001414115133503     
 <SCF>:   QEL    24.081828818544210     
 <SCF>:   QEL    12.997751215658768     
 <SCF>:   QEL    21.920063071075440     
 <SCF>:   QEL    23.012570346119478     
 <SCF>:   QEL    24.093236080925468     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  2.2965D-06     B =  1.4982D-06
     rms-error for type  2:  V =  4.1416D-06     B =  4.5117D-06
     rms-error for type  3:  V =  6.9300D-06     B =  1.1647D-05
     rms-error for type  4:  V =  8.9377D-07     B =  3.6594D-06
     rms-error for type  5:  V =  1.5742D-06     B =  2.1291D-06
     rms-error for type  6:  V =  4.7779D-06     B =  6.9629D-07
     rms-error for type  7:  V =  8.6329D-07     B =  5.5787D-06
     rms-error for type  8:  V =  6.4638D-06     B =  4.0834D-06
     iter.  81     average:  V =  6.9300D-06     B =  1.1647D-05

     execution time for last iteration        11.203 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  81 ERR 0.693E-05 0.116E-04 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633094     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700165
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040615     2     2    core     -
          V      3  23   2  s  1/2     -42.996154     2     4    core     -
          V      3  23   2  p  1/2     -36.120485
          V      3  23   2  p  3/2     -35.600194     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085072
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209925     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054900     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743152
          Cr     4  24   2  p  3/2     -40.109557     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400943     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639649     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284248     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046985     2     2    core     -
          V      7  23   2  s  1/2     -43.002703     2     4    core     -
          V      7  23   2  p  1/2     -36.127011
          V      7  23   2  p  3/2     -35.606720     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214148     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058890     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747159
          Cr     8  24   2  p  3/2     -40.113562     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443471      -345272.813    -0.997
   1   1s1/2  1/2  -1   1    -109.39443462       345272.813     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583627       -23341.910    -1.000
   1   2s1/2  1/2  -1   2      -6.75583617        23341.911     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665439        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665434        -1181.680    -0.333
   1   2p1/2 -1/2   1   6      -3.99898791        -6007.116     0.333
   1   2p3/2  1/2  -2   6      -3.96665430         1181.672     0.333
   1   2p1/2  1/2   1   2      -3.99898795         6007.123    -0.333
   1   2p3/2  3/2  -2   2      -3.96665426         3545.028     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309396     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309396      1761354.896     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439196      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439199       154129.449     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.27716860       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716860        -8615.420    -0.333
   2   2p1/2 -1/2   1   6     -31.70016529       -45067.733     0.332
   2   2p3/2  1/2  -2   2     -31.27716861         8615.420     0.333
   2   2p1/2  1/2   1   2     -31.70016528        45067.732    -0.332
   2   2p3/2  3/2  -2   1     -31.27716862        25846.260     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37964403       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964418        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700244        -2969.380    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700249         -989.790    -0.333
   2   3p1/2 -1/2   1   5      -1.69516112        -5192.254     0.333
   2   3p3/2  1/2  -2   6      -1.64700255          989.796     0.333
   2   3p1/2  1/2   1   2      -1.69516106         5192.248    -0.333
   2   3p3/2  3/2  -2   2      -1.64700261         2969.379     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    -392.04061519     -2023733.426    -0.991
   3   1s1/2  1/2  -1   1    -392.04061520      2023733.427     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615732      -180157.952    -0.998
   3   2s1/2  1/2  -1   2     -42.99615092       180157.987     0.998
                                                      0.036    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019656       -30276.056    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019488       -10092.101    -0.333
   3   2p1/2 -1/2   1   5     -36.12048459       -53013.328     0.332
   3   2p3/2  1/2  -2   2     -35.60019321        10091.938     0.333
   3   2p1/2  1/2   1   2     -36.12048623        53013.485    -0.332
   3   2p3/2  3/2  -2   2     -35.60019153        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164148       -25397.218    -1.000
   3   3s1/2  1/2  -1   3      -3.94162488        25397.207     1.000
                                                     -0.012     0.000

   3   3p3/2 -3/2  -2  14      -2.02360441        -3601.476    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359900        -1200.759    -0.333
   3   3p1/2 -1/2   1   5      -2.08506979        -6325.668     0.333
   3   3p3/2  1/2  -2   3      -2.02359360         1200.224     0.333
   3   3p1/2  1/2   1   3      -2.08507521         6326.204    -0.333
   3   3p3/2  3/2  -2   3      -2.02358819         3601.473     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.025
  *********************************************************


          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    -430.20992485     -2312160.521    -0.990
   4   1s1/2  1/2  -1   1    -430.20992486      2312160.520     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05489973      -209109.593    -0.998
   4   2s1/2  1/2  -1   2     -48.05490059       209109.588     0.998
                                                     -0.005     0.000

   4   2p3/2 -3/2  -2   9     -40.10955651       -35186.650    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955673       -11728.873    -0.333
   4   2p1/2 -1/2   1   5     -40.74315215       -61883.315     0.332
   4   2p3/2  1/2  -2   2     -40.10955695        11728.894     0.333
   4   2p1/2  1/2   1   2     -40.74315193        61883.294    -0.332
   4   2p3/2  3/2  -2   1     -40.10955718        35186.650     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49394016       -29944.328    -1.000
   4   3s1/2  1/2  -1   2      -4.49394190        29944.333     1.000
                                                      0.005    -0.000

   4   3p3/2 -3/2  -2  14      -2.38670294        -4285.606    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670347        -1428.511    -0.333
   4   3p1/2 -1/2   1   5      -2.46343874        -7564.370     0.333
   4   3p3/2  1/2  -2   2      -2.38670400         1428.561     0.333
   4   3p1/2  1/2   1   2      -2.46343820         7564.319    -0.333
   4   3p3/2  3/2  -2   2      -2.38670454         4285.608     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094325      -345273.802    -0.997
   5   1s1/2  1/2  -1   1    -109.40094320       345273.802     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066338       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066333        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152923        -3545.878    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152920        -1181.962    -0.333
   5   2p1/2 -1/2   1   6      -4.00387113        -6008.543     0.333
   5   2p3/2  1/2  -2   6      -3.97152918         1181.957     0.333
   5   2p1/2  1/2   1   2      -4.00387115         6008.547    -0.333
   5   2p3/2  3/2  -2   1      -3.97152915         3545.879     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    -355.63964915     -1761354.421    -0.992
   6   1s1/2  1/2  -1   1    -355.63964913      1761354.421     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153299      -154129.156    -0.999
   6   2s1/2  1/2  -1   1     -38.15153273       154129.158     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424838       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424831        -8615.373    -0.333
   6   2p1/2 -1/2   1   6     -31.70724185       -45067.455     0.332
   6   2p3/2  1/2  -2   2     -31.28424824         8615.365     0.333
   6   2p1/2  1/2   1   2     -31.70724192        45067.462    -0.332
   6   2p3/2  3/2  -2   1     -31.28424817        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502333       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502254        21243.900     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188136        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188110         -990.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70008474        -5196.032     0.333
   6   3p3/2  1/2  -2   2      -1.65188083          990.521     0.333
   6   3p1/2  1/2   1   2      -1.70008501         5196.060    -0.333
   6   3p3/2  3/2  -2   2      -1.65188057         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698524     -2023733.491    -0.991
   7   1s1/2  1/2  -1   1    -392.04698521      2023733.491     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270149      -180158.011    -0.998
   7   2s1/2  1/2  -1   2     -43.00270369       180157.999     0.998
                                                     -0.012     0.000

   7   2p3/2 -3/2  -2   9     -35.60671956       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672014       -10091.979    -0.333
   7   2p1/2 -1/2   1   5     -36.12701120       -53013.362     0.332
   7   2p3/2  1/2  -2   7     -35.60672071        10092.035     0.333
   7   2p1/2  1/2   1   2     -36.12701064        53013.309    -0.332
   7   2p3/2  3/2  -2   2     -35.60672128        30276.020     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700132       -25404.616    -1.000
   7   3s1/2  1/2  -1   3      -3.94700699        25404.620     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861336        -3603.270    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861520        -1200.999    -0.333
   7   3p1/2 -1/2   1   5      -2.09013004        -6329.084     0.333
   7   3p3/2  1/2  -2   2      -2.02861704         1201.181     0.333
   7   3p1/2  1/2   1   2      -2.09012820         6328.901    -0.333
   7   3p3/2  3/2  -2   2      -2.02861888         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.008
                                      (S)            -0.008
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21414822     -2312161.253    -0.990
   8   1s1/2  1/2  -1   1    -430.21414829      2312161.250     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888359      -209109.964    -0.998
   8   2s1/2  1/2  -1   2     -48.05889590       209109.896     0.998
                                                     -0.069     0.000

   8   2p3/2 -3/2  -2   9     -40.11355758       -35186.738    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356079       -11728.761    -0.333
   8   2p1/2 -1/2   1   5     -40.74716088       -61883.593     0.332
   8   2p3/2  1/2  -2   3     -40.11356400        11729.060     0.333
   8   2p1/2  1/2   1   2     -40.74715774        61883.306    -0.332
   8   2p3/2  3/2  -2   2     -40.11356722        35186.727     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49742956       -29948.301    -1.000
   8   3s1/2  1/2  -1   3      -4.49745815        29948.333     1.000
                                                      0.032    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999332        -4286.658    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000255        -1428.452    -0.334
   8   3p1/2 -1/2   1   5      -2.46676945        -7566.566     0.333
   8   3p3/2  1/2  -2   3      -2.39001179         1429.323     0.333
   8   3p1/2  1/2   1   3      -2.46676017         7565.688    -0.333
   8   3p3/2  3/2  -2   3      -2.39002102         4286.665     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.038
                                      (S)            -0.038
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874617
                  INT       -0.0317874617     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002577
                  INT       -0.0000002577     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000043
                  INT        0.0000000043     RAT   1.0000000046
 IT   2  charge   DNS       -0.0376988128
                  INT       -0.0376988128     RAT   1.0000000000
 IT   2  spin     DNS        0.0000003094
                  INT        0.0000003094     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001972
                  INT       -0.0000001972     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419835
                  INT       -0.0169419835     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000068747
                  INT       -0.0000068747     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001931
                  INT        0.0000001931     RAT   1.0000000000
 IT   4  charge   DNS        0.0039483847
                  INT        0.0039483847     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047662
                  INT       -0.0000047662     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000717
                  INT        0.0000000717     RAT   0.9999999998
 IT   5  charge   DNS       -0.0321088830
                  INT       -0.0321088830     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001593
                  INT       -0.0000001593     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000078
                  INT       -0.0000000078     RAT   1.0000000019
 IT   6  charge   DNS       -0.0432201193
                  INT       -0.0432201193     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000018293
                  INT       -0.0000018293     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000216
                  INT        0.0000000216     RAT   0.9999999988
 IT   7  charge   DNS       -0.0277929053
                  INT       -0.0277929053     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007869
                  INT        0.0000007869     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001443
                  INT       -0.0000001443     RAT   0.9999999998
 IT   8  charge   DNS       -0.0068590733
                  INT       -0.0068590733     RAT   1.0000000000
 IT   8  spin     DNS        0.0000086526
                  INT        0.0000086526     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002406
                  INT       -0.0000002406     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000364
 <SCF>:     TOTDOSEF    33.5475753031  TOTDOSEFX   33.5475753031

 <CHRDNS>:  TOTNOS       9.0000000364  DQ           0.0000000364
 <CHRDNS>:  TOTDOS      33.5475753031  TOTDOSX     33.5475753031


 *******************************************************************************

 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    0.69790440


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329828 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0007  -0.0000   0.00004 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0008  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6211   0.7461   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0005  -0.0002  -0.00000  0.00000     0.00 cor    0.02
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0006  -0.0002  -0.00000  0.00000    -0.02 v+c    0.01
 E_band         2.84360523 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   19.6012   4.6030   -0.0004  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0005  -0.0000   0.00002  0.00000    -0.01 v+c   -0.01
 E_band         3.48726400 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.18007796 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0006   0.0001   0.00001 -0.00000    -0.00 cor   -0.01
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0006   0.0001   0.00001 -0.00000     0.00 v+c   -0.01
 E_band         2.82658156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0004   0.00016 -0.00000    -0.00 cor   -0.04
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0001   0.0004   0.00016 -0.00000     0.02 v+c   -0.02
 E_band         3.47446583 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134376 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231922434998     
 <SCF>:   QEL    21.908024956609694     
 <SCF>:   QEL    23.001414132627996     
 <SCF>:   QEL    24.081828983992864     
 <SCF>:   QEL    12.997751210029097     
 <SCF>:   QEL    21.920063268776342     
 <SCF>:   QEL    23.012570455193330     
 <SCF>:   QEL    24.093235350364644     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  2.8712D-06     B =  1.4455D-06
     rms-error for type  2:  V =  2.6104D-06     B =  4.3617D-06
     rms-error for type  3:  V =  5.9175D-06     B =  1.1497D-05
     rms-error for type  4:  V =  9.8396D-07     B =  3.6104D-06
     rms-error for type  5:  V =  1.5049D-06     B =  2.0672D-06
     rms-error for type  6:  V =  1.3717D-06     B =  6.1818D-07
     rms-error for type  7:  V =  3.0539D-06     B =  5.4446D-06
     rms-error for type  8:  V =  1.7596D-06     B =  3.9325D-06
     iter.  82     average:  V =  5.9175D-06     B =  1.1497D-05

     execution time for last iteration        11.194 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  82 ERR 0.592E-05 0.115E-04 EF  0.69790 -0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633094     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700165
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040615     2     2    core     -
          V      3  23   2  s  1/2     -42.996154     2     4    core     -
          V      3  23   2  p  1/2     -36.120486
          V      3  23   2  p  3/2     -35.600194     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209925     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054900     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743152
          Cr     4  24   2  p  3/2     -40.109557     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400943     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639649     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284248     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046985     2     2    core     -
          V      7  23   2  s  1/2     -43.002703     2     4    core     -
          V      7  23   2  p  1/2     -36.127011
          V      7  23   2  p  3/2     -35.606720     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214149     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058890     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747160
          Cr     8  24   2  p  3/2     -40.113563     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443475      -345272.813    -0.997
   1   1s1/2  1/2  -1   1    -109.39443466       345272.813     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583628       -23341.910    -1.000
   1   2s1/2  1/2  -1   2      -6.75583618        23341.911     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665440        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665435        -1181.680    -0.333
   1   2p1/2 -1/2   1   6      -3.99898792        -6007.116     0.333
   1   2p3/2  1/2  -2   6      -3.96665431         1181.672     0.333
   1   2p1/2  1/2   1   2      -3.99898796         6007.123    -0.333
   1   2p3/2  3/2  -2   2      -3.96665427         3545.028     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309402     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309402      1761354.896     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439198      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439201       154129.449     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.27716862       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716863        -8615.420    -0.333
   2   2p1/2 -1/2   1   6     -31.70016531       -45067.733     0.332
   2   2p3/2  1/2  -2   2     -31.27716863         8615.420     0.333
   2   2p1/2  1/2   1   2     -31.70016531        45067.732    -0.332
   2   2p3/2  3/2  -2   1     -31.27716864        25846.260     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37964404       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964417        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700245        -2969.380    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700250         -989.791    -0.333
   2   3p1/2 -1/2   1   5      -1.69516112        -5192.254     0.333
   2   3p3/2  1/2  -2   6      -1.64700255          989.796     0.333
   2   3p1/2  1/2   1   2      -1.69516107         5192.249    -0.333
   2   3p3/2  3/2  -2   2      -1.64700260         2969.379     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    -392.04061536     -2023733.426    -0.991
   3   1s1/2  1/2  -1   1    -392.04061537      2023733.427     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615739      -180157.952    -0.998
   3   2s1/2  1/2  -1   2     -42.99615106       180157.987     0.998
                                                      0.035    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019664       -30276.056    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019498       -10092.100    -0.333
   3   2p1/2 -1/2   1   5     -36.12048471       -53013.329     0.332
   3   2p3/2  1/2  -2   2     -35.60019333        10091.939     0.333
   3   2p1/2  1/2   1   2     -36.12048633        53013.484    -0.332
   3   2p3/2  3/2  -2   2     -35.60019167        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164140       -25397.219    -1.000
   3   3s1/2  1/2  -1   3      -3.94162499        25397.207     1.000
                                                     -0.012     0.000

   3   3p3/2 -3/2  -2  14      -2.02360433        -3601.476    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359898        -1200.756    -0.333
   3   3p1/2 -1/2   1   5      -2.08506983        -6325.671     0.333
   3   3p3/2  1/2  -2   3      -2.02359364         1200.227     0.333
   3   3p1/2  1/2   1   3      -2.08507519         6326.201    -0.333
   3   3p3/2  3/2  -2   3      -2.02358829         3601.473     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          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    -430.20992509     -2312160.521    -0.990
   4   1s1/2  1/2  -1   1    -430.20992510      2312160.520     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05489988      -209109.593    -0.998
   4   2s1/2  1/2  -1   2     -48.05490066       209109.588     0.998
                                                     -0.004     0.000

   4   2p3/2 -3/2  -2   9     -40.10955666       -35186.651    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955687       -11728.874    -0.333
   4   2p1/2 -1/2   1   5     -40.74315227       -61883.314     0.332
   4   2p3/2  1/2  -2   2     -40.10955707        11728.893     0.333
   4   2p1/2  1/2   1   2     -40.74315207        61883.295    -0.332
   4   2p3/2  3/2  -2   1     -40.10955728        35186.650     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49394024       -29944.329    -1.000
   4   3s1/2  1/2  -1   2      -4.49394182        29944.333     1.000
                                                      0.005    -0.000

   4   3p3/2 -3/2  -2  14      -2.38670301        -4285.607    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670349        -1428.513    -0.333
   4   3p1/2 -1/2   1   5      -2.46343872        -7564.368     0.333
   4   3p3/2  1/2  -2   2      -2.38670398         1428.558     0.333
   4   3p1/2  1/2   1   2      -2.46343823         7564.321    -0.333
   4   3p3/2  3/2  -2   2      -2.38670446         4285.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094328      -345273.802    -0.997
   5   1s1/2  1/2  -1   1    -109.40094324       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066339       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066333        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152923        -3545.878    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152921        -1181.962    -0.333
   5   2p1/2 -1/2   1   6      -4.00387113        -6008.543     0.333
   5   2p3/2  1/2  -2   6      -3.97152918         1181.957     0.333
   5   2p1/2  1/2   1   2      -4.00387115         6008.547    -0.333
   5   2p3/2  3/2  -2   1      -3.97152916         3545.879     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    -355.63964924     -1761354.421    -0.992
   6   1s1/2  1/2  -1   1    -355.63964921      1761354.421     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153301      -154129.156    -0.999
   6   2s1/2  1/2  -1   1     -38.15153275       154129.158     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424841       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424834        -8615.373    -0.333
   6   2p1/2 -1/2   1   6     -31.70724188       -45067.455     0.332
   6   2p3/2  1/2  -2   2     -31.28424827         8615.365     0.333
   6   2p1/2  1/2   1   2     -31.70724195        45067.462    -0.332
   6   2p3/2  3/2  -2   1     -31.28424820        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502333       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502254        21243.900     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188136        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188109         -990.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70008474        -5196.032     0.333
   6   3p3/2  1/2  -2   2      -1.65188083          990.521     0.333
   6   3p1/2  1/2   1   2      -1.70008500         5196.060    -0.333
   6   3p3/2  3/2  -2   2      -1.65188056         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698538     -2023733.491    -0.991
   7   1s1/2  1/2  -1   1    -392.04698536      2023733.491     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270157      -180158.011    -0.998
   7   2s1/2  1/2  -1   2     -43.00270374       180157.999     0.998
                                                     -0.012     0.000

   7   2p3/2 -3/2  -2   9     -35.60671965       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672022       -10091.980    -0.333
   7   2p1/2 -1/2   1   5     -36.12701128       -53013.362     0.332
   7   2p3/2  1/2  -2   7     -35.60672078        10092.035     0.333
   7   2p1/2  1/2   1   2     -36.12701073        53013.309    -0.332
   7   2p3/2  3/2  -2   2     -35.60672134        30276.020     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700137       -25404.616    -1.000
   7   3s1/2  1/2  -1   3      -3.94700694        25404.620     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861340        -3603.270    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861521        -1201.001    -0.333
   7   3p1/2 -1/2   1   5      -2.09013003        -6329.082     0.333
   7   3p3/2  1/2  -2   2      -2.02861703         1201.180     0.333
   7   3p1/2  1/2   1   2      -2.09012821         6328.903    -0.333
   7   3p3/2  3/2  -2   2      -2.02861884         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.008
                                      (S)            -0.008
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21414856     -2312161.253    -0.990
   8   1s1/2  1/2  -1   1    -430.21414863      2312161.251     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888381      -209109.964    -0.998
   8   2s1/2  1/2  -1   2     -48.05889605       209109.896     0.998
                                                     -0.068     0.000

   8   2p3/2 -3/2  -2   9     -40.11355780       -35186.738    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356100       -11728.762    -0.333
   8   2p1/2 -1/2   1   5     -40.74716108       -61883.593     0.332
   8   2p3/2  1/2  -2   3     -40.11356420        11729.060     0.333
   8   2p1/2  1/2   1   2     -40.74715796        61883.306    -0.332
   8   2p3/2  3/2  -2   2     -40.11356740        35186.727     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49742966       -29948.301    -1.000
   8   3s1/2  1/2  -1   3      -4.49745812        29948.333     1.000
                                                      0.032    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999341        -4286.658    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000261        -1428.454    -0.334
   8   3p1/2 -1/2   1   5      -2.46676946        -7566.564     0.333
   8   3p3/2  1/2  -2   3      -2.39001180         1429.321     0.333
   8   3p1/2  1/2   1   3      -2.46676022         7565.690    -0.333
   8   3p3/2  3/2  -2   3      -2.39002100         4286.665     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.038
                                      (S)            -0.038
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874620
                  INT       -0.0317874620     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002557
                  INT       -0.0000002557     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000042
                  INT        0.0000000042     RAT   1.0000000126
 IT   2  charge   DNS       -0.0376988137
                  INT       -0.0376988137     RAT   1.0000000000
 IT   2  spin     DNS        0.0000002992
                  INT        0.0000002992     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001954
                  INT       -0.0000001954     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419899
                  INT       -0.0169419899     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000068180
                  INT       -0.0000068180     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001913
                  INT        0.0000001913     RAT   0.9999999999
 IT   4  charge   DNS        0.0039483750
                  INT        0.0039483750     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047696
                  INT       -0.0000047696     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000714
                  INT        0.0000000714     RAT   0.9999999997
 IT   5  charge   DNS       -0.0321088832
                  INT       -0.0321088832     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001583
                  INT       -0.0000001583     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000077
                  INT       -0.0000000077     RAT   1.0000000002
 IT   6  charge   DNS       -0.0432201210
                  INT       -0.0432201210     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000018150
                  INT       -0.0000018150     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000217
                  INT        0.0000000217     RAT   0.9999999990
 IT   7  charge   DNS       -0.0277929078
                  INT       -0.0277929078     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007814
                  INT        0.0000007814     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001430
                  INT       -0.0000001430     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590564
                  INT       -0.0068590564     RAT   1.0000000000
 IT   8  spin     DNS        0.0000086289
                  INT        0.0000086289     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002394
                  INT       -0.0000002394     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000748
 <SCF>:     TOTDOSEF    33.5475753850  TOTDOSEFX   33.5475753850

 <CHRDNS>:  TOTNOS       9.0000000748  DQ           0.0000000748
 <CHRDNS>:  TOTDOS      33.5475753850  TOTDOSX     33.5475753850


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000007 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69790440


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329828 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0007  -0.0000   0.00004 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0008  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481301 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6211   0.7461   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0005  -0.0002  -0.00000  0.00000     0.00 cor    0.02
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0006  -0.0002  -0.00000  0.00000    -0.02 v+c    0.01
 E_band         2.84360516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   19.6012   4.6030   -0.0004  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0005  -0.0000   0.00002  0.00000    -0.01 v+c   -0.01
 E_band         3.48726385 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711816 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007790 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0006   0.0001   0.00001 -0.00000    -0.00 cor   -0.01
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0006   0.0001   0.00001 -0.00000     0.00 v+c   -0.01
 E_band         2.82658146 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0004   0.00016 -0.00000    -0.00 cor   -0.04
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0001   0.0004   0.00016 -0.00000     0.02 v+c   -0.02
 E_band         3.47446620 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134374 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231935092481     
 <SCF>:   QEL    21.908024932770534     
 <SCF>:   QEL    23.001414017524709     
 <SCF>:   QEL    24.081828742908279     
 <SCF>:   QEL    12.997751180513619     
 <SCF>:   QEL    21.920063186897355     
 <SCF>:   QEL    23.012570283362141     
 <SCF>:   QEL    24.093236024635679     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.8267D-06     B =  1.3985D-06
     rms-error for type  2:  V =  1.8896D-06     B =  4.2269D-06
     rms-error for type  3:  V =  5.3098D-06     B =  1.1359D-05
     rms-error for type  4:  V =  1.5889D-06     B =  3.5705D-06
     rms-error for type  5:  V =  1.5783D-06     B =  2.0117D-06
     rms-error for type  6:  V =  3.1644D-06     B =  5.5003D-07
     rms-error for type  7:  V =  4.0372D-07     B =  5.3231D-06
     rms-error for type  8:  V =  5.6800D-06     B =  3.8040D-06
     iter.  83     average:  V =  5.6800D-06     B =  1.1359D-05

     execution time for last iteration        11.199 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  83 ERR 0.568E-05 0.114E-04 EF  0.69790 -0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633094     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700165
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040616     2     2    core     -
          V      3  23   2  s  1/2     -42.996154     2     4    core     -
          V      3  23   2  p  1/2     -36.120486
          V      3  23   2  p  3/2     -35.600194     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209925     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054900     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743152
          Cr     4  24   2  p  3/2     -40.109557     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400943     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639649     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284248     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046985     2     2    core     -
          V      7  23   2  s  1/2     -43.002703     2     4    core     -
          V      7  23   2  p  1/2     -36.127011
          V      7  23   2  p  3/2     -35.606721     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214149     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058890     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747160
          Cr     8  24   2  p  3/2     -40.113563     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443478      -345272.813    -0.997
   1   1s1/2  1/2  -1   1    -109.39443469       345272.813     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583629       -23341.910    -1.000
   1   2s1/2  1/2  -1   2      -6.75583619        23341.911     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665440        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665436        -1181.680    -0.333
   1   2p1/2 -1/2   1   6      -3.99898793        -6007.116     0.333
   1   2p3/2  1/2  -2   6      -3.96665432         1181.672     0.333
   1   2p1/2  1/2   1   2      -3.99898797         6007.123    -0.333
   1   2p3/2  3/2  -2   2      -3.96665428         3545.029     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309407     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309407      1761354.896     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439200      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439202       154129.449     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.27716864       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716865        -8615.420    -0.333
   2   2p1/2 -1/2   1   6     -31.70016533       -45067.733     0.332
   2   2p3/2  1/2  -2   2     -31.27716865         8615.420     0.333
   2   2p1/2  1/2   1   2     -31.70016533        45067.732    -0.332
   2   2p3/2  3/2  -2   1     -31.27716866        25846.260     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37964405       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964416        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700245        -2969.380    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700250         -989.791    -0.333
   2   3p1/2 -1/2   1   5      -1.69516111        -5192.253     0.333
   2   3p3/2  1/2  -2   7      -1.64700254          989.795     0.333
   2   3p1/2  1/2   1   2      -1.69516107         5192.249    -0.333
   2   3p3/2  3/2  -2   2      -1.64700258         2969.379     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    -392.04061551     -2023733.426    -0.991
   3   1s1/2  1/2  -1   1    -392.04061551      2023733.427     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615744      -180157.952    -0.998
   3   2s1/2  1/2  -1   2     -42.99615118       180157.987     0.998
                                                      0.035    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019671       -30276.056    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019507       -10092.100    -0.333
   3   2p1/2 -1/2   1   5     -36.12048481       -53013.330     0.332
   3   2p3/2  1/2  -2   2     -35.60019343        10091.940     0.333
   3   2p1/2  1/2   1   2     -36.12048642        53013.483    -0.332
   3   2p3/2  3/2  -2   2     -35.60019179        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164133       -25397.219    -1.000
   3   3s1/2  1/2  -1   3      -3.94162508        25397.207     1.000
                                                     -0.011     0.000

   3   3p3/2 -3/2  -2  14      -2.02360426        -3601.476    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359897        -1200.753    -0.333
   3   3p1/2 -1/2   1   5      -2.08506987        -6325.673     0.333
   3   3p3/2  1/2  -2   3      -2.02359367         1200.230     0.333
   3   3p1/2  1/2   1   3      -2.08507518         6326.199    -0.333
   3   3p3/2  3/2  -2   3      -2.02358838         3601.473     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          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    -430.20992530     -2312160.521    -0.990
   4   1s1/2  1/2  -1   1    -430.20992531      2312160.521     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05490001      -209109.593    -0.998
   4   2s1/2  1/2  -1   2     -48.05490073       209109.589     0.998
                                                     -0.004     0.000

   4   2p3/2 -3/2  -2   9     -40.10955680       -35186.651    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955699       -11728.875    -0.333
   4   2p1/2 -1/2   1   5     -40.74315238       -61883.313     0.332
   4   2p3/2  1/2  -2   2     -40.10955718        11728.892     0.333
   4   2p1/2  1/2   1   2     -40.74315219        61883.296    -0.332
   4   2p3/2  3/2  -2   1     -40.10955737        35186.650     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49394032       -29944.329    -1.000
   4   3s1/2  1/2  -1   2      -4.49394176        29944.333     1.000
                                                      0.004    -0.000

   4   3p3/2 -3/2  -2  14      -2.38670308        -4285.607    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670352        -1428.515    -0.333
   4   3p1/2 -1/2   1   5      -2.46343870        -7564.366     0.333
   4   3p3/2  1/2  -2   2      -2.38670396         1428.556     0.333
   4   3p1/2  1/2   1   2      -2.46343826         7564.323    -0.333
   4   3p3/2  3/2  -2   2      -2.38670440         4285.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094331      -345273.802    -0.997
   5   1s1/2  1/2  -1   1    -109.40094327       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066339       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066334        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152923        -3545.878    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152921        -1181.962    -0.333
   5   2p1/2 -1/2   1   6      -4.00387113        -6008.543     0.333
   5   2p3/2  1/2  -2   6      -3.97152919         1181.957     0.333
   5   2p1/2  1/2   1   2      -4.00387116         6008.547    -0.333
   5   2p3/2  3/2  -2   1      -3.97152916         3545.879     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    -355.63964931     -1761354.421    -0.992
   6   1s1/2  1/2  -1   1    -355.63964929      1761354.422     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153303      -154129.156    -0.999
   6   2s1/2  1/2  -1   1     -38.15153277       154129.158     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424844       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424837        -8615.373    -0.333
   6   2p1/2 -1/2   1   6     -31.70724191       -45067.455     0.332
   6   2p3/2  1/2  -2   2     -31.28424830         8615.365     0.333
   6   2p1/2  1/2   1   2     -31.70724198        45067.462    -0.332
   6   2p3/2  3/2  -2   1     -31.28424823        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502333       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502254        21243.900     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188136        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188109         -990.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70008474        -5196.032     0.333
   6   3p3/2  1/2  -2   2      -1.65188083          990.521     0.333
   6   3p1/2  1/2   1   2      -1.70008500         5196.060    -0.333
   6   3p3/2  3/2  -2   2      -1.65188056         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698551     -2023733.491    -0.991
   7   1s1/2  1/2  -1   1    -392.04698548      2023733.491     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270165      -180158.011    -0.998
   7   2s1/2  1/2  -1   2     -43.00270379       180157.999     0.998
                                                     -0.012     0.000

   7   2p3/2 -3/2  -2   9     -35.60671974       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672029       -10091.980    -0.333
   7   2p1/2 -1/2   1   5     -36.12701135       -53013.362     0.332
   7   2p3/2  1/2  -2   7     -35.60672085        10092.034     0.333
   7   2p1/2  1/2   1   2     -36.12701080        53013.310    -0.332
   7   2p3/2  3/2  -2   2     -35.60672140        30276.020     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700141       -25404.616    -1.000
   7   3s1/2  1/2  -1   3      -3.94700691        25404.620     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861345        -3603.270    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861523        -1201.002    -0.333
   7   3p1/2 -1/2   1   5      -2.09013002        -6329.081     0.333
   7   3p3/2  1/2  -2   2      -2.02861702         1201.179     0.333
   7   3p1/2  1/2   1   2      -2.09012823         6328.904    -0.333
   7   3p3/2  3/2  -2   2      -2.02861881         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.008
                                      (S)            -0.008
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21414882     -2312161.253    -0.990
   8   1s1/2  1/2  -1   1    -430.21414889      2312161.251     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888395      -209109.965    -0.998
   8   2s1/2  1/2  -1   2     -48.05889615       209109.897     0.998
                                                     -0.068     0.000

   8   2p3/2 -3/2  -2   9     -40.11355796       -35186.738    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356115       -11728.763    -0.333
   8   2p1/2 -1/2   1   5     -40.74716122       -61883.592     0.332
   8   2p3/2  1/2  -2   3     -40.11356433        11729.059     0.333
   8   2p1/2  1/2   1   2     -40.74715810        61883.307    -0.332
   8   2p3/2  3/2  -2   2     -40.11356752        35186.727     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49742972       -29948.301    -1.000
   8   3s1/2  1/2  -1   3      -4.49745807        29948.333     1.000
                                                      0.032    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999347        -4286.658    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000263        -1428.456    -0.334
   8   3p1/2 -1/2   1   5      -2.46676945        -7566.562     0.333
   8   3p3/2  1/2  -2   3      -2.39001179         1429.319     0.333
   8   3p1/2  1/2   1   3      -2.46676025         7565.692    -0.333
   8   3p3/2  3/2  -2   3      -2.39002095         4286.665     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.038
                                      (S)            -0.038
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874619
                  INT       -0.0317874619     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002538
                  INT       -0.0000002538     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000042
                  INT        0.0000000042     RAT   0.9999999957
 IT   2  charge   DNS       -0.0376988140
                  INT       -0.0376988140     RAT   1.0000000000
 IT   2  spin     DNS        0.0000002905
                  INT        0.0000002905     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001940
                  INT       -0.0000001940     RAT   1.0000000002
 IT   3  charge   DNS       -0.0169419900
                  INT       -0.0169419900     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000067688
                  INT       -0.0000067688     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001897
                  INT        0.0000001897     RAT   1.0000000001
 IT   4  charge   DNS        0.0039483765
                  INT        0.0039483765     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047725
                  INT       -0.0000047725     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000712
                  INT        0.0000000712     RAT   1.0000000004
 IT   5  charge   DNS       -0.0321088830
                  INT       -0.0321088830     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001573
                  INT       -0.0000001573     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000076
                  INT       -0.0000000076     RAT   0.9999999999
 IT   6  charge   DNS       -0.0432201210
                  INT       -0.0432201210     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000018027
                  INT       -0.0000018027     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000218
                  INT        0.0000000218     RAT   1.0000000001
 IT   7  charge   DNS       -0.0277929080
                  INT       -0.0277929080     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007766
                  INT        0.0000007766     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001419
                  INT       -0.0000001419     RAT   0.9999999999
 IT   8  charge   DNS       -0.0068590577
                  INT       -0.0068590577     RAT   1.0000000000
 IT   8  spin     DNS        0.0000086083
                  INT        0.0000086083     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002384
                  INT       -0.0000002384     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000288
 <SCF>:     TOTDOSEF    33.5475760547  TOTDOSEFX   33.5475760547

 <CHRDNS>:  TOTNOS       9.0000000288  DQ           0.0000000288
 <CHRDNS>:  TOTDOS      33.5475760547  TOTDOSX     33.5475760547


 *******************************************************************************

 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    0.69790440


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329828 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0007  -0.0000   0.00004 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0008  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481301 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6211   0.7461   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0005  -0.0002   0.00000  0.00000     0.00 cor    0.02
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0006  -0.0002   0.00000  0.00000    -0.02 v+c    0.01
 E_band         2.84360516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030   -0.0004  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0005  -0.0000   0.00002  0.00000    -0.01 v+c   -0.01
 E_band         3.48726387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711816 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007790 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0006   0.0001   0.00000 -0.00000    -0.00 cor   -0.01
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0006   0.0001   0.00001 -0.00000     0.00 v+c   -0.01
 E_band         2.82658146 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0004   0.00015 -0.00000    -0.00 cor   -0.04
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0004   0.00016 -0.00000     0.02 v+c   -0.02
 E_band         3.47446617 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134374 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231946478391     
 <SCF>:   QEL    21.908024941889835     
 <SCF>:   QEL    23.001414008531082     
 <SCF>:   QEL    24.081828783857610     
 <SCF>:   QEL    12.997751170741697     
 <SCF>:   QEL    21.920063198255804     
 <SCF>:   QEL    23.012570293247659     
 <SCF>:   QEL    24.093235952889685     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90802  -0.09198   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.7596D-06     B =  1.3583D-06
     rms-error for type  2:  V =  1.8554D-06     B =  4.1113D-06
     rms-error for type  3:  V =  4.8986D-06     B =  1.1239D-05
     rms-error for type  4:  V =  1.2611D-06     B =  3.5397D-06
     rms-error for type  5:  V =  1.5050D-06     B =  1.9641D-06
     rms-error for type  6:  V =  2.8209D-06     B =  4.9316D-07
     rms-error for type  7:  V =  4.0127D-07     B =  5.2184D-06
     rms-error for type  8:  V =  4.8954D-06     B =  3.6991D-06
     iter.  84     average:  V =  4.8986D-06     B =  1.1239D-05

     execution time for last iteration        11.191 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  84 ERR 0.490E-05 0.112E-04 EF  0.69790 -0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647003     6    18    core     -

          V      3  23   1  s  1/2    -392.040617     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600195     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054901     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743153
          Cr     4  24   2  p  3/2     -40.109558     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639650     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002703     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606721     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214152     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058891     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747161
          Cr     8  24   2  p  3/2     -40.113564     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443507      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443499       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583636       -23341.911    -1.000
   1   2s1/2  1/2  -1   2      -6.75583627        23341.911     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665447        -3545.028    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665443        -1181.679    -0.333
   1   2p1/2 -1/2   1   6      -3.99898801        -6007.116     0.333
   1   2p3/2  1/2  -2   6      -3.96665440         1181.673     0.333
   1   2p1/2  1/2   1   2      -3.99898804         6007.123    -0.333
   1   2p3/2  3/2  -2   1      -3.96665436         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309459     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309458      1761354.896     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439220      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439215       154129.450     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716888       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716887        -8615.421    -0.333
   2   2p1/2 -1/2   1   6     -31.70016553       -45067.732     0.332
   2   2p3/2  1/2  -2   2     -31.27716885         8615.419     0.333
   2   2p1/2  1/2   1   2     -31.70016555        45067.733    -0.332
   2   2p3/2  3/2  -2   1     -31.27716884        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964413       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964403        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700255        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700252         -989.795    -0.333
   2   3p1/2 -1/2   1   5      -1.69516106        -5192.250     0.333
   2   3p3/2  1/2  -2   2      -1.64700249          989.792     0.333
   2   3p1/2  1/2   1   2      -1.69516109         5192.253    -0.333
   2   3p3/2  3/2  -2   2      -1.64700247         2969.379     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    -392.04061702     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061702      2023733.428     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615800      -180157.956    -0.998
   3   2s1/2  1/2  -1   2     -42.99615246       180157.987     0.998
                                                      0.031    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019742       -30276.057    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019597       -10092.091    -0.333
   3   2p1/2 -1/2   1   5     -36.12048591       -53013.339     0.332
   3   2p3/2  1/2  -2   6     -35.60019452        10091.949     0.333
   3   2p1/2  1/2   1   2     -36.12048733        53013.475    -0.332
   3   2p3/2  3/2  -2   2     -35.60019307        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164052       -25397.219    -1.000
   3   3s1/2  1/2  -1   3      -3.94162614        25397.209     1.000
                                                     -0.010     0.000

   3   3p3/2 -3/2  -2  14      -2.02360345        -3601.476    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359876        -1200.723    -0.333
   3   3p1/2 -1/2   1   5      -2.08507027        -6325.704     0.333
   3   3p3/2  1/2  -2   3      -2.02359407         1200.260     0.333
   3   3p1/2  1/2   1   3      -2.08507497         6326.169    -0.333
   3   3p3/2  3/2  -2   3      -2.02358939         3601.473     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.021
  *********************************************************


          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    -430.20992752     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992752      2312160.522     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05490141      -209109.594    -0.998
   4   2s1/2  1/2  -1   1     -48.05490143       209109.593     0.998
                                                     -0.000     0.000

   4   2p3/2 -3/2  -2   9     -40.10955828       -35186.651    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955828       -11728.883    -0.333
   4   2p1/2 -1/2   1   5     -40.74315350       -61883.306     0.332
   4   2p3/2  1/2  -2   2     -40.10955829        11728.884     0.333
   4   2p1/2  1/2   1   2     -40.74315349        61883.306    -0.332
   4   2p3/2  3/2  -2   1     -40.10955829        35186.651     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49394113       -29944.331    -1.000
   4   3s1/2  1/2  -1   2      -4.49394102        29944.333     1.000
                                                      0.002    -0.000

   4   3p3/2 -3/2  -2  14      -2.38670385        -4285.607    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670380        -1428.538    -0.333
   4   3p1/2 -1/2   1   5      -2.46343849        -7564.343     0.333
   4   3p3/2  1/2  -2   7      -2.38670375         1428.533     0.333
   4   3p1/2  1/2   1   2      -2.46343854         7564.347    -0.333
   4   3p3/2  3/2  -2   2      -2.38670369         4285.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094362      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094359       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066343       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066339        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152927        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152926        -1181.961    -0.333
   5   2p1/2 -1/2   1   6      -4.00387119        -6008.543     0.333
   5   2p3/2  1/2  -2   6      -3.97152924         1181.958     0.333
   5   2p1/2  1/2   1   2      -4.00387121         6008.547    -0.333
   5   2p3/2  3/2  -2   1      -3.97152922         3545.879     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    -355.63965014     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965011      1761354.422     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153329      -154129.157    -0.999
   6   2s1/2  1/2  -1   1     -38.15153302       154129.159     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424876       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424869        -8615.373    -0.333
   6   2p1/2 -1/2   1   6     -31.70724223       -45067.455     0.332
   6   2p3/2  1/2  -2   2     -31.28424862         8615.365     0.333
   6   2p1/2  1/2   1   2     -31.70724230        45067.462    -0.332
   6   2p3/2  3/2  -2   1     -31.28424854        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502332       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502251        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188136        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188109         -990.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70008473        -5196.032     0.333
   6   3p3/2  1/2  -2   2      -1.65188082          990.521     0.333
   6   3p1/2  1/2   1   2      -1.70008500         5196.060    -0.333
   6   3p3/2  3/2  -2   2      -1.65188055         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698686     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698684      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270249      -180158.012    -0.998
   7   2s1/2  1/2  -1   2     -43.00270431       180158.002     0.998
                                                     -0.010     0.000

   7   2p3/2 -3/2  -2   9     -35.60672063       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672110       -10091.984    -0.333
   7   2p1/2 -1/2   1   5     -36.12701208       -53013.358     0.332
   7   2p3/2  1/2  -2   2     -35.60672157        10092.030     0.333
   7   2p1/2  1/2   1   2     -36.12701162        53013.314    -0.332
   7   2p3/2  3/2  -2   2     -35.60672204        30276.021     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700189       -25404.617    -1.000
   7   3s1/2  1/2  -1   2      -3.94700656        25404.620     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861390        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861542        -1201.015    -0.333
   7   3p1/2 -1/2   1   5      -2.09012994        -6329.068     0.333
   7   3p3/2  1/2  -2   2      -2.02861693         1201.165     0.333
   7   3p1/2  1/2   1   2      -2.09012842         6328.917    -0.333
   7   3p3/2  3/2  -2   2      -2.02861845         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.007
                                      (S)            -0.007
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415155     -2312161.255    -0.990
   8   1s1/2  1/2  -1   1    -430.21415160      2312161.253     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888556      -209109.966    -0.998
   8   2s1/2  1/2  -1   2     -48.05889716       209109.902     0.998
                                                     -0.065     0.000

   8   2p3/2 -3/2  -2   9     -40.11355969       -35186.739    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356272       -11728.770    -0.333
   8   2p1/2 -1/2   1   5     -40.74716265       -61883.586     0.332
   8   2p3/2  1/2  -2   3     -40.11356575        11729.052     0.333
   8   2p1/2  1/2   1   2     -40.74715968        61883.315    -0.332
   8   2p3/2  3/2  -2   2     -40.11356878        35186.728     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743044       -29948.304    -1.000
   8   3s1/2  1/2  -1   3      -4.49745750        29948.334     1.000
                                                      0.030    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999414        -4286.659    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000289        -1428.475    -0.334
   8   3p1/2 -1/2   1   5      -2.46676931        -7566.543     0.333
   8   3p3/2  1/2  -2   3      -2.39001164         1429.300     0.333
   8   3p1/2  1/2   1   3      -2.46676052         7565.712    -0.333
   8   3p3/2  3/2  -2   3      -2.39002039         4286.665     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.037
                                      (S)            -0.037
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874623
                  INT       -0.0317874623     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002332
                  INT       -0.0000002332     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000037
                  INT        0.0000000037     RAT   1.0000000099
 IT   2  charge   DNS       -0.0376988017
                  INT       -0.0376988017     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001927
                  INT        0.0000001927     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001770
                  INT       -0.0000001770     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419875
                  INT       -0.0169419875     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000062107
                  INT       -0.0000062107     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001721
                  INT        0.0000001721     RAT   1.0000000002
 IT   4  charge   DNS        0.0039483766
                  INT        0.0039483766     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048050
                  INT       -0.0000048050     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000683
                  INT        0.0000000683     RAT   1.0000000003
 IT   5  charge   DNS       -0.0321088827
                  INT       -0.0321088827     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001469
                  INT       -0.0000001469     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000068
                  INT       -0.0000000068     RAT   1.0000000012
 IT   6  charge   DNS       -0.0432201132
                  INT       -0.0432201132     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000016619
                  INT       -0.0000016619     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000229
                  INT        0.0000000229     RAT   0.9999999997
 IT   7  charge   DNS       -0.0277929058
                  INT       -0.0277929058     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007241
                  INT        0.0000007241     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001292
                  INT       -0.0000001292     RAT   1.0000000001
 IT   8  charge   DNS       -0.0068590627
                  INT       -0.0068590627     RAT   1.0000000000
 IT   8  spin     DNS        0.0000083728
                  INT        0.0000083728     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002271
                  INT       -0.0000002271     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000926
 <SCF>:     TOTDOSEF    33.5475779991  TOTDOSEFX   33.5475779991

 <CHRDNS>:  TOTNOS       9.0000000926  DQ           0.0000000926
 <CHRDNS>:  TOTDOS      33.5475779991  TOTDOSX     33.5475779991


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000009 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69790440


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329831 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.5625   2.5978   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor   -0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481313 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6211   0.7461   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0005  -0.0002   0.00000  0.00000     0.00 cor    0.02
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0006  -0.0002   0.00000  0.00000    -0.02 v+c    0.00
 E_band         2.84360518 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030   -0.0003  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0004  -0.0000   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         3.48726381 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711813 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007798 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0006   0.0000   0.00000 -0.00000    -0.00 cor   -0.01
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0005   0.0000   0.00000 -0.00000     0.00 v+c   -0.00
 E_band         2.82658150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0003   0.00015 -0.00000    -0.00 cor   -0.04
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0004   0.00015 -0.00000     0.02 v+c   -0.02
 E_band         3.47446597 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134374 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232097945634     
 <SCF>:   QEL    21.908025203313976     
 <SCF>:   QEL    23.001413905596362     
 <SCF>:   QEL    24.081828670332019     
 <SCF>:   QEL    12.997751105250666     
 <SCF>:   QEL    21.920063398312696     
 <SCF>:   QEL    23.012570333096374     
 <SCF>:   QEL    24.093235537175538     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  8.9000D-07     B =  9.1424D-07
     rms-error for type  2:  V =  1.5317D-06     B =  2.8254D-06
     rms-error for type  3:  V =  1.5287D-06     B =  9.8720D-06
     rms-error for type  4:  V =  2.8110D-06     B =  3.4360D-06
     rms-error for type  5:  V =  1.1370D-06     B =  1.4367D-06
     rms-error for type  6:  V =  8.0855D-07     B =  3.3193D-07
     rms-error for type  7:  V =  7.1472D-07     B =  4.0456D-06
     rms-error for type  8:  V =  6.2815D-07     B =  2.9689D-06
     iter.  85     average:  V =  2.8110D-06     B =  9.8720D-06

     execution time for last iteration        11.195 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  85 ERR 0.281E-05 0.987E-05 EF  0.69790 -0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040618     2     2    core     -
          V      3  23   2  s  1/2     -42.996156     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600196     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209929     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639651     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046988     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214153     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747162
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443521      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443514       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583638       -23341.911    -1.000
   1   2s1/2  1/2  -1   2      -6.75583630        23341.911     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665449        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665446        -1181.679    -0.333
   1   2p1/2 -1/2   1   6      -3.99898804        -6007.117     0.333
   1   2p3/2  1/2  -2   6      -3.96665443         1181.673     0.333
   1   2p1/2  1/2   1   2      -3.99898807         6007.122    -0.333
   1   2p3/2  3/2  -2   1      -3.96665440         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309484     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309484      1761354.897     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439229      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439220       154129.450     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716899       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716896        -8615.421    -0.333
   2   2p1/2 -1/2   1   6     -31.70016562       -45067.732     0.332
   2   2p3/2  1/2  -2   2     -31.27716894         8615.419     0.333
   2   2p1/2  1/2   1   2     -31.70016565        45067.734    -0.332
   2   2p3/2  3/2  -2   1     -31.27716892        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964416       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964395        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700259        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700252         -989.797    -0.333
   2   3p1/2 -1/2   1   5      -1.69516102        -5192.248     0.333
   2   3p3/2  1/2  -2   6      -1.64700245          989.790     0.333
   2   3p1/2  1/2   1   2      -1.69516109         5192.255    -0.333
   2   3p3/2  3/2  -2   2      -1.64700238         2969.379     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    -392.04061775     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061775      2023733.428     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615822      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99615310       180157.986     0.998
                                                      0.028    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019773       -30276.057    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019639       -10092.085    -0.333
   3   2p1/2 -1/2   1   5     -36.12048644       -53013.344     0.332
   3   2p3/2  1/2  -2   6     -35.60019505        10091.955     0.333
   3   2p1/2  1/2   1   2     -36.12048775        53013.470    -0.332
   3   2p3/2  3/2  -2   2     -35.60019371        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164001       -25397.220    -1.000
   3   3s1/2  1/2  -1   3      -3.94162673        25397.210     1.000
                                                     -0.009     0.000

   3   3p3/2 -3/2  -2  14      -2.02360294        -3601.476    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359861        -1200.705    -0.333
   3   3p1/2 -1/2   1   5      -2.08507048        -6325.722     0.333
   3   3p3/2  1/2  -2   3      -2.02359428         1200.278     0.333
   3   3p1/2  1/2   1   3      -2.08507483         6326.152    -0.333
   3   3p3/2  3/2  -2   3      -2.02358996         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.020
  *********************************************************


          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    -430.20992868     -2312160.523    -0.990
   4   1s1/2  1/2  -1   1    -430.20992867      2312160.523     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490217      -209109.594    -0.998
   4   2s1/2  1/2  -1   2     -48.05490178       209109.596     0.998
                                                      0.002    -0.000

   4   2p3/2 -3/2  -2   9     -40.10955907       -35186.651    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955897       -11728.888    -0.333
   4   2p1/2 -1/2   1   5     -40.74315408       -61883.302     0.332
   4   2p3/2  1/2  -2   2     -40.10955887        11728.879     0.333
   4   2p1/2  1/2   1   2     -40.74315419        61883.311    -0.332
   4   2p3/2  3/2  -2   1     -40.10955876        35186.651     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394162       -29944.332    -1.000
   4   3s1/2  1/2  -1   2      -4.49394059        29944.333     1.000
                                                      0.000    -0.000

   4   3p3/2 -3/2  -2  14      -2.38670432        -4285.607    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670397        -1428.552    -0.333
   4   3p1/2 -1/2   1   5      -2.46343837        -7564.329     0.333
   4   3p3/2  1/2  -2   2      -2.38670363         1428.520     0.333
   4   3p1/2  1/2   1   2      -2.46343872         7564.361    -0.333
   4   3p3/2  3/2  -2   2      -2.38670328         4285.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094378      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094376       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066346       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066342        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152930        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152929        -1181.961    -0.333
   5   2p1/2 -1/2   1   6      -4.00387122        -6008.544     0.333
   5   2p3/2  1/2  -2   2      -3.97152927         1181.958     0.333
   5   2p1/2  1/2   1   2      -4.00387123         6008.546    -0.333
   5   2p3/2  3/2  -2   1      -3.97152926         3545.879     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    -355.63965056     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965053      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153341      -154129.158    -0.999
   6   2s1/2  1/2  -1   1     -38.15153314       154129.159     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424892       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424885        -8615.373    -0.333
   6   2p1/2 -1/2   1   6     -31.70724239       -45067.455     0.332
   6   2p3/2  1/2  -2   2     -31.28424877         8615.365     0.333
   6   2p1/2  1/2   1   2     -31.70724246        45067.463    -0.332
   6   2p3/2  3/2  -2   1     -31.28424870        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502330       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502249        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188135        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188108         -990.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70008471        -5196.032     0.333
   6   3p3/2  1/2  -2   2      -1.65188080          990.521     0.333
   6   3p1/2  1/2   1   2      -1.70008499         5196.060    -0.333
   6   3p3/2  3/2  -2   2      -1.65188053         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698754     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698751      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270292      -180158.012    -0.998
   7   2s1/2  1/2  -1   2     -43.00270454       180158.003     0.998
                                                     -0.009     0.000

   7   2p3/2 -3/2  -2   9     -35.60672108       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672150       -10091.987    -0.333
   7   2p1/2 -1/2   1   5     -36.12701243       -53013.356     0.332
   7   2p3/2  1/2  -2   2     -35.60672192        10092.028     0.333
   7   2p1/2  1/2   1   2     -36.12701202        53013.317    -0.332
   7   2p3/2  3/2  -2   2     -35.60672234        30276.021     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700214       -25404.617    -1.000
   7   3s1/2  1/2  -1   2      -3.94700634        25404.621     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861415        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861551        -1201.023    -0.333
   7   3p1/2 -1/2   1   5      -2.09012988        -6329.060     0.333
   7   3p3/2  1/2  -2   2      -2.02861687         1201.158     0.333
   7   3p1/2  1/2   1   2      -2.09012851         6328.925    -0.333
   7   3p3/2  3/2  -2   2      -2.02861823         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415293     -2312161.255    -0.990
   8   1s1/2  1/2  -1   1    -430.21415298      2312161.254     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888638      -209109.967    -0.998
   8   2s1/2  1/2  -1   2     -48.05889764       209109.905     0.998
                                                     -0.063     0.000

   8   2p3/2 -3/2  -2   9     -40.11356057       -35186.739    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356351       -11728.774    -0.333
   8   2p1/2 -1/2   1   5     -40.74716336       -61883.583     0.332
   8   2p3/2  1/2  -2   3     -40.11356645        11729.048     0.333
   8   2p1/2  1/2   1   2     -40.74716048        61883.320    -0.332
   8   2p3/2  3/2  -2   2     -40.11356938        35186.728     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743085       -29948.305    -1.000
   8   3s1/2  1/2  -1   3      -4.49745714        29948.334     1.000
                                                      0.028    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999453        -4286.659    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000303        -1428.487    -0.333
   8   3p1/2 -1/2   1   5      -2.46676920        -7566.532     0.333
   8   3p3/2  1/2  -2   3      -2.39001154         1429.289     0.333
   8   3p1/2  1/2   1   3      -2.46676066         7565.724    -0.333
   8   3p3/2  3/2  -2   3      -2.39002004         4286.665     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.036
                                      (S)            -0.036
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874622
                  INT       -0.0317874622     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002209
                  INT       -0.0000002209     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000034
                  INT        0.0000000034     RAT   1.0000000142
 IT   2  charge   DNS       -0.0376988045
                  INT       -0.0376988045     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001368
                  INT        0.0000001368     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001670
                  INT       -0.0000001670     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419917
                  INT       -0.0169419917     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000058789
                  INT       -0.0000058789     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001616
                  INT        0.0000001616     RAT   1.0000000005
 IT   4  charge   DNS        0.0039483876
                  INT        0.0039483876     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048234
                  INT       -0.0000048234     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000665
                  INT        0.0000000665     RAT   1.0000000002
 IT   5  charge   DNS       -0.0321088824
                  INT       -0.0321088824     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001406
                  INT       -0.0000001406     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000063
                  INT       -0.0000000063     RAT   1.0000000087
 IT   6  charge   DNS       -0.0432201145
                  INT       -0.0432201145     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000015772
                  INT       -0.0000015772     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000236
                  INT        0.0000000236     RAT   1.0000000004
 IT   7  charge   DNS       -0.0277929112
                  INT       -0.0277929112     RAT   1.0000000000
 IT   7  spin     DNS        0.0000006950
                  INT        0.0000006950     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001217
                  INT       -0.0000001217     RAT   1.0000000001
 IT   8  charge   DNS       -0.0068590704
                  INT       -0.0068590704     RAT   1.0000000000
 IT   8  spin     DNS        0.0000082302
                  INT        0.0000082302     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002204
                  INT       -0.0000002204     RAT   1.0000000004

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998614
 <SCF>:     TOTDOSEF    33.5475806764  TOTDOSEFX   33.5475806764

 <CHRDNS>:  TOTNOS       8.9999998614  DQ          -0.0000001386
 <CHRDNS>:  TOTDOS      33.5475806764  TOTDOSX     33.5475806764


 *******************************************************************************

 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    0.69790440


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329833 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0005  -0.0002   0.00000  0.00000     0.00 cor    0.02
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0005  -0.0002   0.00000  0.00000    -0.02 v+c    0.00
 E_band         2.84360513 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030   -0.0003  -0.0001   0.00001  0.00000     0.00 cor    0.00
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0003  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         3.48726408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711814 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007800 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0005   0.0000   0.00000 -0.00000    -0.00 cor   -0.01
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0005   0.0000   0.00000 -0.00000     0.00 v+c   -0.00
 E_band         2.82658148 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0003   0.00014 -0.00000    -0.00 cor   -0.04
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0003   0.00014 -0.00000     0.02 v+c   -0.02
 E_band         3.47446583 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134378 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232173442034     
 <SCF>:   QEL    21.908025199726119     
 <SCF>:   QEL    23.001413704778486     
 <SCF>:   QEL    24.081829121097069     
 <SCF>:   QEL    12.997751108018045     
 <SCF>:   QEL    21.920063430507064     
 <SCF>:   QEL    23.012570252785416     
 <SCF>:   QEL    24.093235218361844     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  9.4739D-07     B =  6.6728D-07
     rms-error for type  2:  V =  7.7240D-07     B =  2.0969D-06
     rms-error for type  3:  V =  2.7074D-06     B =  9.0527D-06
     rms-error for type  4:  V =  1.9604D-06     B =  3.5494D-06
     rms-error for type  5:  V =  3.4420D-07     B =  1.1405D-06
     rms-error for type  6:  V =  2.3371D-06     B =  6.6378D-07
     rms-error for type  7:  V =  4.2626D-07     B =  3.3693D-06
     rms-error for type  8:  V =  3.4976D-06     B =  3.0102D-06
     iter.  86     average:  V =  3.4976D-06     B =  9.0527D-06

     execution time for last iteration        11.190 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  86 ERR 0.350E-05 0.905E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040618     2     2    core     -
          V      3  23   2  s  1/2     -42.996156     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600196     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639650     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214153     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747162
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443517      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443510       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583636       -23341.911    -1.000
   1   2s1/2  1/2  -1   2      -6.75583629        23341.911     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665447        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665444        -1181.679    -0.333
   1   2p1/2 -1/2   1   6      -3.99898802        -6007.117     0.333
   1   2p3/2  1/2  -2   6      -3.96665441         1181.673     0.333
   1   2p1/2  1/2   1   2      -3.99898805         6007.122    -0.333
   1   2p3/2  3/2  -2   1      -3.96665438         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309478     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309477      1761354.896     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439227      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439218       154129.450     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716896       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716894        -8615.421    -0.333
   2   2p1/2 -1/2   1   6     -31.70016560       -45067.732     0.332
   2   2p3/2  1/2  -2   2     -31.27716891         8615.419     0.333
   2   2p1/2  1/2   1   2     -31.70016562        45067.734    -0.332
   2   2p3/2  3/2  -2   1     -31.27716889        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964415       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964395        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700257        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700251         -989.796    -0.333
   2   3p1/2 -1/2   1   5      -1.69516102        -5192.248     0.333
   2   3p3/2  1/2  -2   6      -1.64700245          989.790     0.333
   2   3p1/2  1/2   1   2      -1.69516108         5192.254    -0.333
   2   3p3/2  3/2  -2   2      -1.64700239         2969.379     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    -392.04061754     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061754      2023733.428     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615811      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99615295       180157.986     0.998
                                                      0.029    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019761       -30276.057    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019626       -10092.086    -0.333
   3   2p1/2 -1/2   1   5     -36.12048629       -53013.344     0.332
   3   2p3/2  1/2  -2   6     -35.60019490        10091.954     0.333
   3   2p1/2  1/2   1   2     -36.12048761        53013.471    -0.332
   3   2p3/2  3/2  -2   2     -35.60019355        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164006       -25397.219    -1.000
   3   3s1/2  1/2  -1   3      -3.94162665        25397.210     1.000
                                                     -0.009     0.000

   3   3p3/2 -3/2  -2  14      -2.02360298        -3601.476    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359862        -1200.707    -0.333
   3   3p1/2 -1/2   1   5      -2.08507045        -6325.720     0.333
   3   3p3/2  1/2  -2   3      -2.02359425         1200.276     0.333
   3   3p1/2  1/2   1   3      -2.08507483         6326.154    -0.333
   3   3p3/2  3/2  -2   3      -2.02358988         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.020
  *********************************************************


          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    -430.20992838     -2312160.523    -0.990
   4   1s1/2  1/2  -1   1    -430.20992837      2312160.523     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490199      -209109.594    -0.998
   4   2s1/2  1/2  -1   2     -48.05490165       209109.596     0.998
                                                      0.002    -0.000

   4   2p3/2 -3/2  -2   9     -40.10955888       -35186.651    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955879       -11728.888    -0.333
   4   2p1/2 -1/2   1   5     -40.74315391       -61883.302     0.332
   4   2p3/2  1/2  -2   2     -40.10955870        11728.880     0.333
   4   2p1/2  1/2   1   2     -40.74315400        61883.310    -0.332
   4   2p3/2  3/2  -2   1     -40.10955861        35186.651     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394154       -29944.332    -1.000
   4   3s1/2  1/2  -1   2      -4.49394062        29944.333     1.000
                                                      0.001    -0.000

   4   3p3/2 -3/2  -2  14      -2.38670425        -4285.607    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670393        -1428.550    -0.333
   4   3p1/2 -1/2   1   5      -2.46343836        -7564.330     0.333
   4   3p3/2  1/2  -2   2      -2.38670362         1428.521     0.333
   4   3p1/2  1/2   1   2      -2.46343868         7564.360    -0.333
   4   3p3/2  3/2  -2   2      -2.38670331         4285.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094375      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094372       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066345       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066342        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152929        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152928        -1181.961    -0.333
   5   2p1/2 -1/2   1   6      -4.00387121        -6008.544     0.333
   5   2p3/2  1/2  -2   2      -3.97152926         1181.958     0.333
   5   2p1/2  1/2   1   2      -4.00387123         6008.546    -0.333
   5   2p3/2  3/2  -2   1      -3.97152925         3545.879     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    -355.63965045     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965043      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153337      -154129.158    -0.999
   6   2s1/2  1/2  -1   1     -38.15153311       154129.159     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424887       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424880        -8615.373    -0.333
   6   2p1/2 -1/2   1   6     -31.70724234       -45067.455     0.332
   6   2p3/2  1/2  -2   2     -31.28424873         8615.365     0.333
   6   2p1/2  1/2   1   2     -31.70724242        45067.463    -0.332
   6   2p3/2  3/2  -2   1     -31.28424865        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502330       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502249        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188134        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188107         -990.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70008471        -5196.032     0.333
   6   3p3/2  1/2  -2   2      -1.65188080          990.521     0.333
   6   3p1/2  1/2   1   2      -1.70008498         5196.060    -0.333
   6   3p3/2  3/2  -2   2      -1.65188053         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698736     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698733      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270281      -180158.012    -0.998
   7   2s1/2  1/2  -1   2     -43.00270446       180158.003     0.998
                                                     -0.009     0.000

   7   2p3/2 -3/2  -2   9     -35.60672096       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672139       -10091.986    -0.333
   7   2p1/2 -1/2   1   5     -36.12701233       -53013.357     0.332
   7   2p3/2  1/2  -2   2     -35.60672182        10092.028     0.333
   7   2p1/2  1/2   1   2     -36.12701191        53013.316    -0.332
   7   2p3/2  3/2  -2   2     -35.60672225        30276.021     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700210       -25404.617    -1.000
   7   3s1/2  1/2  -1   2      -3.94700636        25404.621     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861411        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861549        -1201.022    -0.333
   7   3p1/2 -1/2   1   5      -2.09012988        -6329.061     0.333
   7   3p3/2  1/2  -2   2      -2.02861687         1201.159     0.333
   7   3p1/2  1/2   1   2      -2.09012849         6328.924    -0.333
   7   3p3/2  3/2  -2   2      -2.02861825         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415257     -2312161.255    -0.990
   8   1s1/2  1/2  -1   1    -430.21415262      2312161.253     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888619      -209109.967    -0.998
   8   2s1/2  1/2  -1   2     -48.05889748       209109.904     0.998
                                                     -0.063     0.000

   8   2p3/2 -3/2  -2   9     -40.11356035       -35186.739    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356330       -11728.774    -0.333
   8   2p1/2 -1/2   1   5     -40.74716316       -61883.583     0.332
   8   2p3/2  1/2  -2   3     -40.11356625        11729.048     0.333
   8   2p1/2  1/2   1   2     -40.74716027        61883.320    -0.332
   8   2p3/2  3/2  -2   2     -40.11356920        35186.728     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743079       -29948.305    -1.000
   8   3s1/2  1/2  -1   3      -4.49745716        29948.334     1.000
                                                      0.029    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999448        -4286.659    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000300        -1428.485    -0.333
   8   3p1/2 -1/2   1   5      -2.46676920        -7566.533     0.333
   8   3p3/2  1/2  -2   3      -2.39001153         1429.290     0.333
   8   3p1/2  1/2   1   3      -2.46676063         7565.722    -0.333
   8   3p3/2  3/2  -2   3      -2.39002007         4286.665     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.036
                                      (S)            -0.036
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874622
                  INT       -0.0317874622     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002222
                  INT       -0.0000002222     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000035
                  INT        0.0000000035     RAT   1.0000000126
 IT   2  charge   DNS       -0.0376988054
                  INT       -0.0376988054     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001450
                  INT        0.0000001450     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001681
                  INT       -0.0000001681     RAT   1.0000000001
 IT   3  charge   DNS       -0.0169419903
                  INT       -0.0169419903     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000059158
                  INT       -0.0000059158     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001628
                  INT        0.0000001628     RAT   1.0000000000
 IT   4  charge   DNS        0.0039483818
                  INT        0.0039483818     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048204
                  INT       -0.0000048204     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000666
                  INT        0.0000000666     RAT   0.9999999996
 IT   5  charge   DNS       -0.0321088825
                  INT       -0.0321088825     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001412
                  INT       -0.0000001412     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000063
                  INT       -0.0000000063     RAT   1.0000000030
 IT   6  charge   DNS       -0.0432201149
                  INT       -0.0432201149     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000015857
                  INT       -0.0000015857     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000235
                  INT        0.0000000235     RAT   0.9999999989
 IT   7  charge   DNS       -0.0277929083
                  INT       -0.0277929083     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007002
                  INT        0.0000007002     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001226
                  INT       -0.0000001226     RAT   0.9999999999
 IT   8  charge   DNS       -0.0068590669
                  INT       -0.0068590669     RAT   1.0000000000
 IT   8  spin     DNS        0.0000082437
                  INT        0.0000082437     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002211
                  INT       -0.0000002211     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998426
 <SCF>:     TOTDOSEF    33.5475803287  TOTDOSEFX   33.5475803287

 <CHRDNS>:  TOTNOS       8.9999998426  DQ          -0.0000001574
 <CHRDNS>:  TOTDOS      33.5475803287  TOTDOSX     33.5475803287


 *******************************************************************************

 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    0.69790441


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329834 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0005  -0.0002   0.00000  0.00000     0.00 cor    0.02
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0005  -0.0002   0.00000  0.00000    -0.02 v+c    0.00
 E_band         2.84360521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030   -0.0003  -0.0001   0.00001  0.00000     0.00 cor    0.00
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0003  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         3.48726395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711816 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007800 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0005   0.0000   0.00000 -0.00000    -0.00 cor   -0.01
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0005   0.0000   0.00000 -0.00000     0.00 v+c   -0.00
 E_band         2.82658153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0003   0.00014 -0.00000    -0.00 cor   -0.04
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0003   0.00014 -0.00000     0.02 v+c   -0.02
 E_band         3.47446590 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134381 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232162819305     
 <SCF>:   QEL    21.908025195419281     
 <SCF>:   QEL    23.001413826491589     
 <SCF>:   QEL    24.081828852291217     
 <SCF>:   QEL    12.997751138359160     
 <SCF>:   QEL    21.920063408437269     
 <SCF>:   QEL    23.012570322978032     
 <SCF>:   QEL    24.093235323368358     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.1565D-06     B =  7.0904D-07
     rms-error for type  2:  V =  1.0588D-06     B =  2.2103D-06
     rms-error for type  3:  V =  6.1829D-07     B =  9.1358D-06
     rms-error for type  4:  V =  1.0174D-06     B =  3.4892D-06
     rms-error for type  5:  V =  4.0352D-07     B =  1.1872D-06
     rms-error for type  6:  V =  1.4819D-06     B =  5.9657D-07
     rms-error for type  7:  V =  8.4436D-07     B =  3.4605D-06
     rms-error for type  8:  V =  2.5875D-06     B =  2.9645D-06
     iter.  87     average:  V =  2.5875D-06     B =  9.1358D-06

     execution time for last iteration        11.205 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  87 ERR 0.259E-05 0.914E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040618     2     2    core     -
          V      3  23   2  s  1/2     -42.996156     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600196     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463439
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639650     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214153     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747162
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443517      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443511       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583636       -23341.911    -1.000
   1   2s1/2  1/2  -1   2      -6.75583628        23341.911     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665447        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665443        -1181.679    -0.333
   1   2p1/2 -1/2   1   6      -3.99898801        -6007.117     0.333
   1   2p3/2  1/2  -2   6      -3.96665440         1181.673     0.333
   1   2p1/2  1/2   1   2      -3.99898804         6007.122    -0.333
   1   2p3/2  3/2  -2   1      -3.96665437         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309480     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309479      1761354.897     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439227      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439218       154129.450     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716896       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716894        -8615.421    -0.333
   2   2p1/2 -1/2   1   6     -31.70016560       -45067.732     0.332
   2   2p3/2  1/2  -2   2     -31.27716892         8615.419     0.333
   2   2p1/2  1/2   1   2     -31.70016562        45067.734    -0.332
   2   2p3/2  3/2  -2   1     -31.27716889        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964415       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964393        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700258        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700251         -989.797    -0.333
   2   3p1/2 -1/2   1   5      -1.69516101        -5192.248     0.333
   2   3p3/2  1/2  -2   6      -1.64700244          989.790     0.333
   2   3p1/2  1/2   1   2      -1.69516108         5192.255    -0.333
   2   3p3/2  3/2  -2   2      -1.64700237         2969.379     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    -392.04061756     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061756      2023733.428     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615807      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99615300       180157.986     0.998
                                                      0.028    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019758       -30276.057    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019625       -10092.085    -0.333
   3   2p1/2 -1/2   1   5     -36.12048631       -53013.345     0.332
   3   2p3/2  1/2  -2   6     -35.60019493        10091.955     0.333
   3   2p1/2  1/2   1   2     -36.12048761        53013.470    -0.332
   3   2p3/2  3/2  -2   2     -35.60019360        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163992       -25397.219    -1.000
   3   3s1/2  1/2  -1   3      -3.94162676        25397.210     1.000
                                                     -0.009     0.000

   3   3p3/2 -3/2  -2  14      -2.02360285        -3601.476    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359857        -1200.703    -0.333
   3   3p1/2 -1/2   1   5      -2.08507048        -6325.724     0.333
   3   3p3/2  1/2  -2   3      -2.02359428         1200.280     0.333
   3   3p1/2  1/2   1   3      -2.08507478         6326.150    -0.333
   3   3p3/2  3/2  -2   3      -2.02358999         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.020
  *********************************************************


          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    -430.20992846     -2312160.523    -0.990
   4   1s1/2  1/2  -1   1    -430.20992845      2312160.523     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490207      -209109.594    -0.998
   4   2s1/2  1/2  -1   2     -48.05490164       209109.596     0.998
                                                      0.002    -0.000

   4   2p3/2 -3/2  -2   9     -40.10955895       -35186.651    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955884       -11728.889    -0.333
   4   2p1/2 -1/2   1   5     -40.74315395       -61883.301     0.332
   4   2p3/2  1/2  -2   2     -40.10955873        11728.878     0.333
   4   2p1/2  1/2   1   2     -40.74315406        61883.311    -0.332
   4   2p3/2  3/2  -2   1     -40.10955861        35186.651     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394164       -29944.332    -1.000
   4   3s1/2  1/2  -1   2      -4.49394051        29944.333     1.000
                                                      0.000    -0.000

   4   3p3/2 -3/2  -2  14      -2.38670434        -4285.607    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670396        -1428.554    -0.333
   4   3p1/2 -1/2   1   5      -2.46343833        -7564.327     0.333
   4   3p3/2  1/2  -2   2      -2.38670358         1428.518     0.333
   4   3p1/2  1/2   1   2      -2.46343870         7564.363    -0.333
   4   3p3/2  3/2  -2   2      -2.38670321         4285.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094376      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094374       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066345       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066342        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152929        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152928        -1181.961    -0.333
   5   2p1/2 -1/2   1   6      -4.00387122        -6008.544     0.333
   5   2p3/2  1/2  -2   2      -3.97152927         1181.958     0.333
   5   2p1/2  1/2   1   2      -4.00387123         6008.546    -0.333
   5   2p3/2  3/2  -2   1      -3.97152925         3545.879     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    -355.63965049     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965046      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153338      -154129.158    -0.999
   6   2s1/2  1/2  -1   1     -38.15153311       154129.159     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424888       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424881        -8615.373    -0.333
   6   2p1/2 -1/2   1   6     -31.70724235       -45067.455     0.332
   6   2p3/2  1/2  -2   2     -31.28424874         8615.365     0.333
   6   2p1/2  1/2   1   2     -31.70724243        45067.463    -0.332
   6   2p3/2  3/2  -2   1     -31.28424866        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502329       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502248        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188133        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188106         -990.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70008470        -5196.032     0.333
   6   3p3/2  1/2  -2   2      -1.65188079          990.521     0.333
   6   3p1/2  1/2   1   2      -1.70008497         5196.060    -0.333
   6   3p3/2  3/2  -2   2      -1.65188052         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698739     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698737      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270284      -180158.012    -0.998
   7   2s1/2  1/2  -1   2     -43.00270445       180158.003     0.998
                                                     -0.009     0.000

   7   2p3/2 -3/2  -2   9     -35.60672099       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672141       -10091.987    -0.333
   7   2p1/2 -1/2   1   5     -36.12701234       -53013.356     0.332
   7   2p3/2  1/2  -2   2     -35.60672183        10092.028     0.333
   7   2p1/2  1/2   1   2     -36.12701193        53013.317    -0.332
   7   2p3/2  3/2  -2   2     -35.60672225        30276.021     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700215       -25404.617    -1.000
   7   3s1/2  1/2  -1   2      -3.94700630        25404.621     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861415        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861550        -1201.024    -0.333
   7   3p1/2 -1/2   1   5      -2.09012985        -6329.060     0.333
   7   3p3/2  1/2  -2   2      -2.02861684         1201.157     0.333
   7   3p1/2  1/2   1   2      -2.09012850         6328.926    -0.333
   7   3p3/2  3/2  -2   2      -2.02861819         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415267     -2312161.255    -0.990
   8   1s1/2  1/2  -1   1    -430.21415272      2312161.253     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888626      -209109.967    -0.998
   8   2s1/2  1/2  -1   2     -48.05889748       209109.904     0.998
                                                     -0.063     0.000

   8   2p3/2 -3/2  -2   9     -40.11356043       -35186.739    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356336       -11728.775    -0.333
   8   2p1/2 -1/2   1   5     -40.74716319       -61883.582     0.332
   8   2p3/2  1/2  -2   3     -40.11356628        11729.048     0.333
   8   2p1/2  1/2   1   2     -40.74716033        61883.321    -0.332
   8   2p3/2  3/2  -2   2     -40.11356921        35186.728     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743087       -29948.305    -1.000
   8   3s1/2  1/2  -1   3      -4.49745707        29948.333     1.000
                                                      0.028    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999456        -4286.659    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000303        -1428.488    -0.333
   8   3p1/2 -1/2   1   5      -2.46676917        -7566.530     0.333
   8   3p3/2  1/2  -2   3      -2.39001150         1429.287     0.333
   8   3p1/2  1/2   1   3      -2.46676065         7565.725    -0.333
   8   3p3/2  3/2  -2   3      -2.39001997         4286.665     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.036
                                      (S)            -0.036
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874623
                  INT       -0.0317874623     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002192
                  INT       -0.0000002192     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000034
                  INT        0.0000000034     RAT   0.9999999990
 IT   2  charge   DNS       -0.0376988061
                  INT       -0.0376988061     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001344
                  INT        0.0000001344     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001659
                  INT       -0.0000001659     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419913
                  INT       -0.0169419913     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000058399
                  INT       -0.0000058399     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001605
                  INT        0.0000001605     RAT   1.0000000000
 IT   4  charge   DNS        0.0039483823
                  INT        0.0039483823     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048235
                  INT       -0.0000048235     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000661
                  INT        0.0000000661     RAT   0.9999999997
 IT   5  charge   DNS       -0.0321088827
                  INT       -0.0321088827     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001396
                  INT       -0.0000001396     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000062
                  INT       -0.0000000062     RAT   0.9999999984
 IT   6  charge   DNS       -0.0432201153
                  INT       -0.0432201153     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000015654
                  INT       -0.0000015654     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000237
                  INT        0.0000000237     RAT   1.0000000001
 IT   7  charge   DNS       -0.0277929092
                  INT       -0.0277929092     RAT   1.0000000000
 IT   7  spin     DNS        0.0000006957
                  INT        0.0000006957     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001210
                  INT       -0.0000001210     RAT   1.0000000002
 IT   8  charge   DNS       -0.0068590671
                  INT       -0.0068590671     RAT   1.0000000000
 IT   8  spin     DNS        0.0000082084
                  INT        0.0000082084     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002196
                  INT       -0.0000002196     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998249
 <SCF>:     TOTDOSEF    33.5475801033  TOTDOSEFX   33.5475801033

 <CHRDNS>:  TOTNOS       8.9999998249  DQ          -0.0000001751
 <CHRDNS>:  TOTDOS      33.5475801033  TOTDOSX     33.5475801033


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000018 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69790441


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329836 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481316 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0005  -0.0002   0.00000  0.00000     0.00 cor    0.02
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0005  -0.0002   0.00000  0.00000    -0.02 v+c    0.00
 E_band         2.84360521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.5798   0.7836   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030   -0.0003  -0.0001   0.00001  0.00000     0.00 cor    0.00
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0003  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         3.48726399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0005   0.0000   0.00000 -0.00000    -0.00 cor   -0.01
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0005   0.0000   0.00000 -0.00000     0.00 v+c   -0.00
 E_band         2.82658154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0003   0.00014 -0.00000    -0.00 cor   -0.04
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0003   0.00014 -0.00000     0.02 v+c   -0.02
 E_band         3.47446594 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134384 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232168343313     
 <SCF>:   QEL    21.908025182015098     
 <SCF>:   QEL    23.001413795467204     
 <SCF>:   QEL    24.081828894728929     
 <SCF>:   QEL    12.997751161014399     
 <SCF>:   QEL    21.920063396983537     
 <SCF>:   QEL    23.012570294651741     
 <SCF>:   QEL    24.093235339364750     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.1493D-06     B =  6.6879D-07
     rms-error for type  2:  V =  8.3560D-07     B =  2.0800D-06
     rms-error for type  3:  V =  9.8386D-07     B =  8.9395D-06
     rms-error for type  4:  V =  5.4195D-07     B =  3.4802D-06
     rms-error for type  5:  V =  5.0032D-07     B =  1.1352D-06
     rms-error for type  6:  V =  1.3239D-06     B =  6.4648D-07
     rms-error for type  7:  V =  4.9416D-07     B =  3.3243D-06
     rms-error for type  8:  V =  2.3374D-06     B =  2.9782D-06
     iter.  88     average:  V =  2.3374D-06     B =  8.9395D-06

     execution time for last iteration        11.195 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  88 ERR 0.234E-05 0.894E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040618     2     2    core     -
          V      3  23   2  s  1/2     -42.996156     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600196     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209929     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639651     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046988     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214153     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747162
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443521      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443515       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583630       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583624        23341.911     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665441        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665438        -1181.679    -0.333
   1   2p1/2 -1/2   1   6      -3.99898797        -6007.117     0.333
   1   2p3/2  1/2  -2   6      -3.96665436         1181.674     0.333
   1   2p1/2  1/2   1   2      -3.99898799         6007.122    -0.333
   1   2p3/2  3/2  -2   1      -3.96665433         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309497     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309496      1761354.897     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439233      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439218       154129.451     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716903       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716899        -8615.422    -0.333
   2   2p1/2 -1/2   1   6     -31.70016564       -45067.731     0.332
   2   2p3/2  1/2  -2   2     -31.27716896         8615.418     0.333
   2   2p1/2  1/2   1   2     -31.70016568        45067.735    -0.332
   2   2p3/2  3/2  -2   1     -31.27716892        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964418       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964379        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700260        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700248         -989.800    -0.333
   2   3p1/2 -1/2   1   5      -1.69516093        -5192.245     0.333
   2   3p3/2  1/2  -2   2      -1.64700236          989.787     0.333
   2   3p1/2  1/2   1   2      -1.69516105         5192.258    -0.333
   2   3p3/2  3/2  -2   2      -1.64700223         2969.379     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    -392.04061782     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061782      2023733.428     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615785      -180157.960    -0.998
   3   2s1/2  1/2  -1   2     -42.99615347       180157.984     0.998
                                                      0.024    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019745       -30276.058    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019630       -10092.076    -0.333
   3   2p1/2 -1/2   1   5     -36.12048654       -53013.354     0.332
   3   2p3/2  1/2  -2   6     -35.60019516        10091.964     0.333
   3   2p1/2  1/2   1   2     -36.12048766        53013.461    -0.332
   3   2p3/2  3/2  -2   2     -35.60019401        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163898       -25397.219    -1.000
   3   3s1/2  1/2  -1   3      -3.94162762        25397.211     1.000
                                                     -0.008     0.000

   3   3p3/2 -3/2  -2  14      -2.02360194        -3601.476    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359823        -1200.674    -0.333
   3   3p1/2 -1/2   1   5      -2.08507073        -6325.753     0.333
   3   3p3/2  1/2  -2   3      -2.02359453         1200.309     0.333
   3   3p1/2  1/2   1   3      -2.08507445         6326.121    -0.333
   3   3p3/2  3/2  -2   3      -2.02359083         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992916     -2312160.523    -0.990
   4   1s1/2  1/2  -1   1    -430.20992914      2312160.523     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490269      -209109.593    -0.998
   4   2s1/2  1/2  -1   2     -48.05490160       209109.599     0.998
                                                      0.006    -0.000

   4   2p3/2 -3/2  -2   9     -40.10955956       -35186.651    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955927       -11728.897    -0.333
   4   2p1/2 -1/2   1   5     -40.74315421       -61883.294     0.332
   4   2p3/2  1/2  -2   2     -40.10955899        11728.870     0.333
   4   2p1/2  1/2   1   2     -40.74315449        61883.319    -0.332
   4   2p3/2  3/2  -2   1     -40.10955870        35186.652     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394234       -29944.334    -1.000
   4   3s1/2  1/2  -1   2      -4.49393973        29944.332     1.000
                                                     -0.002     0.000

   4   3p3/2 -3/2  -2  14      -2.38670501        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670416        -1428.576    -0.333
   4   3p1/2 -1/2   1   5      -2.46343805        -7564.305     0.333
   4   3p3/2  1/2  -2   2      -2.38670330         1428.496     0.333
   4   3p1/2  1/2   1   2      -2.46343890         7564.385    -0.333
   4   3p3/2  3/2  -2   2      -2.38670245         4285.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094387      -345273.804    -0.997
   5   1s1/2  1/2  -1   1    -109.40094386       345273.804     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066345       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066343        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152929        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152929        -1181.960    -0.333
   5   2p1/2 -1/2   1   6      -4.00387122        -6008.544     0.333
   5   2p3/2  1/2  -2   2      -3.97152928         1181.959     0.333
   5   2p1/2  1/2   1   2      -4.00387123         6008.546    -0.333
   5   2p3/2  3/2  -2   1      -3.97152927         3545.879     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    -355.63965078     -1761354.423    -0.992
   6   1s1/2  1/2  -1   1    -355.63965075      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153344      -154129.158    -0.999
   6   2s1/2  1/2  -1   1     -38.15153318       154129.160     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424897       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424890        -8615.373    -0.333
   6   2p1/2 -1/2   1   6     -31.70724245       -45067.456     0.332
   6   2p3/2  1/2  -2   2     -31.28424883         8615.365     0.333
   6   2p1/2  1/2   1   2     -31.70724252        45067.463    -0.332
   6   2p3/2  3/2  -2   1     -31.28424876        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502322       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502244        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188127        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188101         -990.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70008466        -5196.032     0.333
   6   3p3/2  1/2  -2   2      -1.65188075          990.521     0.333
   6   3p1/2  1/2   1   2      -1.70008492         5196.060    -0.333
   6   3p3/2  3/2  -2   2      -1.65188048         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698774     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698772      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270313      -180158.012    -0.998
   7   2s1/2  1/2  -1   2     -43.00270445       180158.004     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.60672127       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672161       -10091.991    -0.333
   7   2p1/2 -1/2   1   5     -36.12701247       -53013.353     0.332
   7   2p3/2  1/2  -2   2     -35.60672196        10092.024     0.333
   7   2p1/2  1/2   1   2     -36.12701213        53013.321    -0.332
   7   2p3/2  3/2  -2   1     -35.60672230        30276.021     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700248       -25404.618    -1.000
   7   3s1/2  1/2  -1   2      -3.94700588        25404.620     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861448        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861558        -1201.036    -0.333
   7   3p1/2 -1/2   1   5      -2.09012969        -6329.048     0.333
   7   3p3/2  1/2  -2   2      -2.02861668         1201.145     0.333
   7   3p1/2  1/2   1   2      -2.09012858         6328.938    -0.333
   7   3p3/2  3/2  -2   2      -2.02861779         3603.271     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    -430.21415348     -2312161.256    -0.990
   8   1s1/2  1/2  -1   1    -430.21415352      2312161.254     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888689      -209109.966    -0.998
   8   2s1/2  1/2  -1   2     -48.05889751       209109.907     0.998
                                                     -0.059     0.000

   8   2p3/2 -3/2  -2   9     -40.11356106       -35186.739    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356383       -11728.782    -0.333
   8   2p1/2 -1/2   1   5     -40.74716351       -61883.576     0.332
   8   2p3/2  1/2  -2   3     -40.11356660        11729.040     0.333
   8   2p1/2  1/2   1   2     -40.74716080        61883.328    -0.332
   8   2p3/2  3/2  -2   2     -40.11356937        35186.729     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743150       -29948.306    -1.000
   8   3s1/2  1/2  -1   3      -4.49745636        29948.333     1.000
                                                      0.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999516        -4286.659    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000320        -1428.508    -0.333
   8   3p1/2 -1/2   1   5      -2.46676892        -7566.510     0.333
   8   3p3/2  1/2  -2   3      -2.39001125         1429.267     0.333
   8   3p1/2  1/2   1   3      -2.46676083         7565.746    -0.333
   8   3p3/2  3/2  -2   3      -2.39001930         4286.665     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       -0.0317874608
                  INT       -0.0317874608     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001979
                  INT       -0.0000001979     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000030
                  INT        0.0000000030     RAT   1.0000000167
 IT   2  charge   DNS       -0.0376988233
                  INT       -0.0376988233     RAT   1.0000000000
 IT   2  spin     DNS        0.0000000576
                  INT        0.0000000576     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001495
                  INT       -0.0000001495     RAT   1.0000000001
 IT   3  charge   DNS       -0.0169420015
                  INT       -0.0169420015     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000052860
                  INT       -0.0000052860     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001435
                  INT        0.0000001435     RAT   1.0000000003
 IT   4  charge   DNS        0.0039483842
                  INT        0.0039483842     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048457
                  INT       -0.0000048457     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000627
                  INT        0.0000000627     RAT   0.9999999993
 IT   5  charge   DNS       -0.0321088821
                  INT       -0.0321088821     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001281
                  INT       -0.0000001281     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000054
                  INT       -0.0000000054     RAT   0.9999999963
 IT   6  charge   DNS       -0.0432201238
                  INT       -0.0432201238     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014168
                  INT       -0.0000014168     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000247
                  INT        0.0000000247     RAT   1.0000000008
 IT   7  charge   DNS       -0.0277929131
                  INT       -0.0277929131     RAT   1.0000000000
 IT   7  spin     DNS        0.0000006631
                  INT        0.0000006631     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001090
                  INT       -0.0000001090     RAT   0.9999999999
 IT   8  charge   DNS       -0.0068590633
                  INT       -0.0068590633     RAT   1.0000000000
 IT   8  spin     DNS        0.0000079501
                  INT        0.0000079501     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002084
                  INT       -0.0000002084     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999989631
 <SCF>:     TOTDOSEF    33.5475860461  TOTDOSEFX   33.5475860461

 <CHRDNS>:  TOTNOS       8.9999989631  DQ          -0.0000010369
 <CHRDNS>:  TOTDOS      33.5475860461  TOTDOSX     33.5475860461


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000104 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69790444


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329845 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0005  -0.0001   0.00001  0.00000     0.00 cor    0.02
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.84360532 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030   -0.0002  -0.0001   0.00000  0.00000     0.00 cor    0.00
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0002  -0.0001   0.00000  0.00000    -0.01 v+c   -0.00
 E_band         3.48726412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711829 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0005   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0005   0.0000  -0.00000 -0.00000     0.00 v+c   -0.00
 E_band         2.82658165 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0002   0.0003   0.00014 -0.00000    -0.00 cor   -0.03
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0003   0.00014 -0.00000     0.02 v+c   -0.02
 E_band         3.47446609 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134405 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232194549383     
 <SCF>:   QEL    21.908025134177272     
 <SCF>:   QEL    23.001413770490707     
 <SCF>:   QEL    24.081828888553492     
 <SCF>:   QEL    12.997751267155992     
 <SCF>:   QEL    21.920063346113668     
 <SCF>:   QEL    23.012570275611516     
 <SCF>:   QEL    24.093235373035448     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.2958D-06     B =  3.7581D-07
     rms-error for type  2:  V =  2.1477D-07     B =  1.1274D-06
     rms-error for type  3:  V =  1.4030D-06     B =  7.5129D-06
     rms-error for type  4:  V =  2.9145D-07     B =  3.4969D-06
     rms-error for type  5:  V =  1.5197D-06     B =  7.5651D-07
     rms-error for type  6:  V =  4.1020D-07     B =  1.0281D-06
     rms-error for type  7:  V =  1.0414D-07     B =  2.3334D-06
     rms-error for type  8:  V =  1.8745D-06     B =  3.3036D-06
     iter.  89     average:  V =  1.8745D-06     B =  7.5129D-06

     execution time for last iteration        11.194 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  89 ERR 0.187E-05 0.751E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040618     2     2    core     -
          V      3  23   2  s  1/2     -42.996156     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600196     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209930     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743155
          Cr     4  24   2  p  3/2     -40.109560     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639651     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707243
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046988     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214154     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058893     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747163
          Cr     8  24   2  p  3/2     -40.113566     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443523      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443519       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583622       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583617        23341.911     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665432        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665430        -1181.678    -0.333
   1   2p1/2 -1/2   1   6      -3.99898789        -6007.118     0.333
   1   2p3/2  1/2  -2   2      -3.96665428         1181.674     0.333
   1   2p1/2  1/2   1   2      -3.99898791         6007.121    -0.333
   1   2p3/2  3/2  -2   1      -3.96665427         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309518     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309518      1761354.897     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14439241      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439220       154129.451     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716913       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716907        -8615.423    -0.333
   2   2p1/2 -1/2   1   6     -31.70016570       -45067.730     0.332
   2   2p3/2  1/2  -2   2     -31.27716902         8615.417     0.333
   2   2p1/2  1/2   1   2     -31.70016576        45067.736    -0.332
   2   2p3/2  3/2  -2   1     -31.27716896        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964422       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964361        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700266        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700246         -989.803    -0.333
   2   3p1/2 -1/2   1   5      -1.69516083        -5192.241     0.333
   2   3p3/2  1/2  -2   2      -1.64700226          989.783     0.333
   2   3p1/2  1/2   1   2      -1.69516103         5192.261    -0.333
   2   3p3/2  3/2  -2   2      -1.64700206         2969.379     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    -392.04061807     -2023733.428    -0.991
   3   1s1/2  1/2  -1   1    -392.04061806      2023733.428     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615747      -180157.963    -0.998
   3   2s1/2  1/2  -1   2     -42.99615407       180157.982     0.998
                                                      0.019    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019720       -30276.058    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019631       -10092.063    -0.333
   3   2p1/2 -1/2   1   5     -36.12048680       -53013.366     0.332
   3   2p3/2  1/2  -2   6     -35.60019542        10091.977     0.333
   3   2p1/2  1/2   1   2     -36.12048767        53013.449    -0.332
   3   2p3/2  3/2  -2   2     -35.60019453        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163765       -25397.218    -1.000
   3   3s1/2  1/2  -1   3      -3.94162884        25397.212     1.000
                                                     -0.006     0.000

   3   3p3/2 -3/2  -2  14      -2.02360064        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359776        -1200.633    -0.333
   3   3p1/2 -1/2   1   5      -2.08507109        -6325.794     0.333
   3   3p3/2  1/2  -2   3      -2.02359489         1200.350     0.333
   3   3p1/2  1/2   1   3      -2.08507398         6326.079    -0.333
   3   3p3/2  3/2  -2   3      -2.02359202         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992996     -2312160.523    -0.990
   4   1s1/2  1/2  -1   1    -430.20992993      2312160.524     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490350      -209109.592    -0.998
   4   2s1/2  1/2  -1   2     -48.05490148       209109.603     0.998
                                                      0.011    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956033       -35186.651    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955980       -11728.909    -0.333
   4   2p1/2 -1/2   1   5     -40.74315451       -61883.283     0.332
   4   2p3/2  1/2  -2   2     -40.10955927        11728.859     0.333
   4   2p1/2  1/2   1   2     -40.74315502        61883.331    -0.332
   4   2p3/2  3/2  -2   2     -40.10955874        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394334       -29944.335    -1.000
   4   3s1/2  1/2  -1   2      -4.49393863        29944.330     1.000
                                                     -0.005     0.000

   4   3p3/2 -3/2  -2  14      -2.38670598        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670445        -1428.608    -0.333
   4   3p1/2 -1/2   1   5      -2.46343767        -7564.273     0.333
   4   3p3/2  1/2  -2   2      -2.38670292         1428.464     0.333
   4   3p1/2  1/2   1   2      -2.46343920         7564.418    -0.333
   4   3p3/2  3/2  -2   2      -2.38670140         4285.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094398      -345273.804    -0.997
   5   1s1/2  1/2  -1   1    -109.40094398       345273.804     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066344       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066343        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152927        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152927        -1181.960    -0.333
   5   2p1/2 -1/2   1   6      -4.00387122        -6008.545     0.333
   5   2p3/2  1/2  -2   2      -3.97152927         1181.959     0.333
   5   2p1/2  1/2   1   2      -4.00387122         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152926         3545.879     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    -355.63965113     -1761354.423    -0.992
   6   1s1/2  1/2  -1   1    -355.63965111      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153352      -154129.159    -0.999
   6   2s1/2  1/2  -1   1     -38.15153328       154129.160     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424908       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424902        -8615.372    -0.333
   6   2p1/2 -1/2   1   6     -31.70724257       -45067.456     0.332
   6   2p3/2  1/2  -2   2     -31.28424895         8615.366     0.333
   6   2p1/2  1/2   1   2     -31.70724264        45067.463    -0.332
   6   2p3/2  3/2  -2   1     -31.28424889        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502314       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502241        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188120        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188095         -990.548    -0.333
   6   3p1/2 -1/2   1   5      -1.70008461        -5196.033     0.333
   6   3p3/2  1/2  -2   2      -1.65188070          990.522     0.333
   6   3p1/2  1/2   1   2      -1.70008486         5196.059    -0.333
   6   3p3/2  3/2  -2   2      -1.65188045         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698813     -2023733.493    -0.991
   7   1s1/2  1/2  -1   1    -392.04698811      2023733.493     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270348      -180158.011    -0.998
   7   2s1/2  1/2  -1   2     -43.00270439       180158.006     0.998
                                                     -0.005     0.000

   7   2p3/2 -3/2  -2   9     -35.60672161       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672185       -10091.996    -0.333
   7   2p1/2 -1/2   1   5     -36.12701260       -53013.348     0.332
   7   2p3/2  1/2  -2   2     -35.60672209        10092.019     0.333
   7   2p1/2  1/2   1   2     -36.12701237        53013.326    -0.332
   7   2p3/2  3/2  -2   1     -35.60672232        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700295       -25404.618    -1.000
   7   3s1/2  1/2  -1   2      -3.94700531        25404.620     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861494        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861570        -1201.053    -0.333
   7   3p1/2 -1/2   1   5      -2.09012947        -6329.031     0.333
   7   3p3/2  1/2  -2   2      -2.02861647         1201.128     0.333
   7   3p1/2  1/2   1   2      -2.09012871         6328.955    -0.333
   7   3p3/2  3/2  -2   2      -2.02861723         3603.271     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    -430.21415440     -2312161.256    -0.990
   8   1s1/2  1/2  -1   1    -430.21415443      2312161.255     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888769      -209109.965    -0.998
   8   2s1/2  1/2  -1   2     -48.05889746       209109.911     0.998
                                                     -0.054     0.000

   8   2p3/2 -3/2  -2   9     -40.11356184       -35186.739    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356439       -11728.793    -0.333
   8   2p1/2 -1/2   1   5     -40.74716386       -61883.566     0.332
   8   2p3/2  1/2  -2   2     -40.11356694        11729.030     0.333
   8   2p1/2  1/2   1   2     -40.74716137        61883.338    -0.332
   8   2p3/2  3/2  -2   2     -40.11356949        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743241       -29948.308    -1.000
   8   3s1/2  1/2  -1   3      -4.49745536        29948.332     1.000
                                                      0.024    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999604        -4286.659    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000347        -1428.537    -0.333
   8   3p1/2 -1/2   1   5      -2.46676857        -7566.481     0.333
   8   3p3/2  1/2  -2   3      -2.39001090         1429.238     0.333
   8   3p1/2  1/2   1   3      -2.46676110         7565.775    -0.333
   8   3p3/2  3/2  -2   3      -2.39001834         4286.665     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       -0.0317874612
                  INT       -0.0317874612     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001673
                  INT       -0.0000001673     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000024
                  INT        0.0000000024     RAT   0.9999999966
 IT   2  charge   DNS       -0.0376988266
                  INT       -0.0376988266     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000466
                  INT       -0.0000000466     RAT   0.9999999999
 IT   2  orbital  DNS       -0.0000001263
                  INT       -0.0000001263     RAT   1.0000000001
 IT   3  charge   DNS       -0.0169420055
                  INT       -0.0169420055     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000044981
                  INT       -0.0000044981     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001195
                  INT        0.0000001195     RAT   1.0000000001
 IT   4  charge   DNS        0.0039483851
                  INT        0.0039483851     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048744
                  INT       -0.0000048744     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000577
                  INT        0.0000000577     RAT   1.0000000008
 IT   5  charge   DNS       -0.0321088829
                  INT       -0.0321088829     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001114
                  INT       -0.0000001114     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000042
                  INT       -0.0000000042     RAT   1.0000000046
 IT   6  charge   DNS       -0.0432201252
                  INT       -0.0432201252     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012033
                  INT       -0.0000012033     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000262
                  INT        0.0000000262     RAT   0.9999999995
 IT   7  charge   DNS       -0.0277929162
                  INT       -0.0277929162     RAT   1.0000000000
 IT   7  spin     DNS        0.0000006219
                  INT        0.0000006219     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000921
                  INT       -0.0000000921     RAT   0.9999999997
 IT   8  charge   DNS       -0.0068590636
                  INT       -0.0068590636     RAT   1.0000000000
 IT   8  spin     DNS        0.0000075755
                  INT        0.0000075755     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001924
                  INT       -0.0000001924     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988170
 <SCF>:     TOTDOSEF    33.5475846351  TOTDOSEFX   33.5475846351

 <CHRDNS>:  TOTNOS       8.9999988170  DQ          -0.0000011830
 <CHRDNS>:  TOTDOS      33.5475846351  TOTDOSX     33.5475846351


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000118 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69790448


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329853 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0005  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.84360540 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6012   4.6030   -0.0001  -0.0001  -0.00001  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0001  -0.0001  -0.00001  0.00000    -0.01 v+c    0.00
 E_band         3.48726435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711840 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007817 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0005   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0005   0.0000  -0.00000 -0.00000     0.00 v+c   -0.00
 E_band         2.82658174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0002   0.0003   0.00013 -0.00000    -0.00 cor   -0.03
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0003   0.00013 -0.00000     0.02 v+c   -0.02
 E_band         3.47446629 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134429 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232165859358     
 <SCF>:   QEL    21.908025093112094     
 <SCF>:   QEL    23.001413669025606     
 <SCF>:   QEL    24.081829042894110     
 <SCF>:   QEL    12.997751335108994     
 <SCF>:   QEL    21.920063307630489     
 <SCF>:   QEL    23.012570175758515     
 <SCF>:   QEL    24.093235478055476     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  6.9831D-07     B =  9.6801D-08
     rms-error for type  2:  V =  6.2644D-07     B =  1.6953D-07
     rms-error for type  3:  V =  2.8085D-06     B =  5.4768D-06
     rms-error for type  4:  V =  1.8809D-06     B =  3.6168D-06
     rms-error for type  5:  V =  2.2204D-06     B =  2.7095D-07
     rms-error for type  6:  V =  4.9257D-07     B =  1.5260D-06
     rms-error for type  7:  V =  1.5806D-06     B =  9.9342D-07
     rms-error for type  8:  V =  5.8744D-07     B =  4.1254D-06
     iter.  90     average:  V =  2.8085D-06     B =  5.4768D-06

     execution time for last iteration        11.202 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  90 ERR 0.281E-05 0.548E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040618     2     2    core     -
          V      3  23   2  s  1/2     -42.996156     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600196     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209930     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743155
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639651     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707243
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046988     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214154     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058893     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747163
          Cr     8  24   2  p  3/2     -40.113566     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443522      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443518       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583622       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583617        23341.911     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665432        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665430        -1181.678    -0.333
   1   2p1/2 -1/2   1   6      -3.99898789        -6007.118     0.333
   1   2p3/2  1/2  -2   2      -3.96665429         1181.674     0.333
   1   2p1/2  1/2   1   2      -3.99898791         6007.121    -0.333
   1   2p3/2  3/2  -2   1      -3.96665427         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309516     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309515      1761354.897     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14439242      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439221       154129.451     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716913       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716908        -8615.423    -0.333
   2   2p1/2 -1/2   1   6     -31.70016571       -45067.730     0.332
   2   2p3/2  1/2  -2   2     -31.27716902         8615.417     0.333
   2   2p1/2  1/2   1   2     -31.70016576        45067.736    -0.332
   2   2p3/2  3/2  -2   1     -31.27716897        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964424       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964364        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700267        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700247         -989.803    -0.333
   2   3p1/2 -1/2   1   5      -1.69516085        -5192.241     0.333
   2   3p3/2  1/2  -2   2      -1.64700228          989.783     0.333
   2   3p1/2  1/2   1   2      -1.69516104         5192.261    -0.333
   2   3p3/2  3/2  -2   2      -1.64700208         2969.379     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    -392.04061799     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061799      2023733.428     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615744      -180157.963    -0.998
   3   2s1/2  1/2  -1   2     -42.99615403       180157.982     0.998
                                                      0.019    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019716       -30276.058    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019627       -10092.064    -0.333
   3   2p1/2 -1/2   1   5     -36.12048676       -53013.366     0.332
   3   2p3/2  1/2  -2   6     -35.60019538        10091.976     0.333
   3   2p1/2  1/2   1   2     -36.12048763        53013.449    -0.332
   3   2p3/2  3/2  -2   2     -35.60019448        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163769       -25397.218    -1.000
   3   3s1/2  1/2  -1   3      -3.94162883        25397.212     1.000
                                                     -0.006     0.000

   3   3p3/2 -3/2  -2  14      -2.02360067        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359778        -1200.634    -0.333
   3   3p1/2 -1/2   1   5      -2.08507110        -6325.794     0.333
   3   3p3/2  1/2  -2   3      -2.02359490         1200.349     0.333
   3   3p1/2  1/2   1   3      -2.08507400         6326.080    -0.333
   3   3p3/2  3/2  -2   3      -2.02359201         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992980     -2312160.523    -0.990
   4   1s1/2  1/2  -1   1    -430.20992977      2312160.524     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490343      -209109.591    -0.998
   4   2s1/2  1/2  -1   2     -48.05490143       209109.602     0.998
                                                      0.011    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956025       -35186.651    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955973       -11728.908    -0.333
   4   2p1/2 -1/2   1   5     -40.74315443       -61883.283     0.332
   4   2p3/2  1/2  -2   2     -40.10955920        11728.859     0.333
   4   2p1/2  1/2   1   2     -40.74315494        61883.330    -0.332
   4   2p3/2  3/2  -2   2     -40.10955868        35186.652     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394334       -29944.335    -1.000
   4   3s1/2  1/2  -1   2      -4.49393866        29944.330     1.000
                                                     -0.005     0.000

   4   3p3/2 -3/2  -2  14      -2.38670597        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670446        -1428.607    -0.333
   4   3p1/2 -1/2   1   5      -2.46343768        -7564.273     0.333
   4   3p3/2  1/2  -2   2      -2.38670294         1428.464     0.333
   4   3p1/2  1/2   1   2      -2.46343920         7564.417    -0.333
   4   3p3/2  3/2  -2   2      -2.38670142         4285.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094394      -345273.804    -0.997
   5   1s1/2  1/2  -1   1    -109.40094394       345273.804     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066342       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066341        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152926        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152926        -1181.960    -0.333
   5   2p1/2 -1/2   1   6      -4.00387120        -6008.545     0.333
   5   2p3/2  1/2  -2   2      -3.97152925         1181.959     0.333
   5   2p1/2  1/2   1   2      -4.00387120         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152925         3545.879     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    -355.63965108     -1761354.423    -0.992
   6   1s1/2  1/2  -1   1    -355.63965106      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153352      -154129.159    -0.999
   6   2s1/2  1/2  -1   1     -38.15153328       154129.160     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424908       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424901        -8615.372    -0.333
   6   2p1/2 -1/2   1   6     -31.70724257       -45067.456     0.332
   6   2p3/2  1/2  -2   2     -31.28424895         8615.366     0.333
   6   2p1/2  1/2   1   2     -31.70724263        45067.463    -0.332
   6   2p3/2  3/2  -2   1     -31.28424888        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502316       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502243        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188121        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188097         -990.548    -0.333
   6   3p1/2 -1/2   1   5      -1.70008463        -5196.033     0.333
   6   3p3/2  1/2  -2   2      -1.65188072          990.522     0.333
   6   3p1/2  1/2   1   2      -1.70008488         5196.059    -0.333
   6   3p3/2  3/2  -2   2      -1.65188047         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698805     -2023733.493    -0.991
   7   1s1/2  1/2  -1   1    -392.04698803      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270344      -180158.011    -0.998
   7   2s1/2  1/2  -1   2     -43.00270437       180158.006     0.998
                                                     -0.005     0.000

   7   2p3/2 -3/2  -2   9     -35.60672157       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672181       -10091.996    -0.333
   7   2p1/2 -1/2   1   5     -36.12701257       -53013.348     0.332
   7   2p3/2  1/2  -2   2     -35.60672205        10092.019     0.333
   7   2p1/2  1/2   1   2     -36.12701233        53013.326    -0.332
   7   2p3/2  3/2  -2   1     -35.60672230        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700295       -25404.618    -1.000
   7   3s1/2  1/2  -1   2      -3.94700534        25404.620     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861493        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861571        -1201.052    -0.333
   7   3p1/2 -1/2   1   5      -2.09012949        -6329.031     0.333
   7   3p3/2  1/2  -2   2      -2.02861649         1201.129     0.333
   7   3p1/2  1/2   1   2      -2.09012871         6328.954    -0.333
   7   3p3/2  3/2  -2   2      -2.02861726         3603.271     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    -430.21415420     -2312161.256    -0.990
   8   1s1/2  1/2  -1   1    -430.21415423      2312161.255     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05888761      -209109.965    -0.998
   8   2s1/2  1/2  -1   2     -48.05889739       209109.911     0.998
                                                     -0.055     0.000

   8   2p3/2 -3/2  -2   9     -40.11356175       -35186.739    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356430       -11728.793    -0.333
   8   2p1/2 -1/2   1   5     -40.74716377       -61883.566     0.332
   8   2p3/2  1/2  -2   2     -40.11356685        11729.030     0.333
   8   2p1/2  1/2   1   2     -40.74716127        61883.338    -0.332
   8   2p3/2  3/2  -2   2     -40.11356940        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743242       -29948.308    -1.000
   8   3s1/2  1/2  -1   3      -4.49745537        29948.332     1.000
                                                      0.024    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999605        -4286.659    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000348        -1428.537    -0.333
   8   3p1/2 -1/2   1   5      -2.46676858        -7566.481     0.333
   8   3p3/2  1/2  -2   3      -2.39001091         1429.238     0.333
   8   3p1/2  1/2   1   3      -2.46676111         7565.775    -0.333
   8   3p3/2  3/2  -2   3      -2.39001835         4286.665     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       -0.0317874651
                  INT       -0.0317874651     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001675
                  INT       -0.0000001675     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000024
                  INT        0.0000000024     RAT   0.9999999964
 IT   2  charge   DNS       -0.0376987962
                  INT       -0.0376987962     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000402
                  INT       -0.0000000402     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000001267
                  INT       -0.0000001267     RAT   1.0000000001
 IT   3  charge   DNS       -0.0169419873
                  INT       -0.0169419873     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000045073
                  INT       -0.0000045073     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001199
                  INT        0.0000001199     RAT   0.9999999996
 IT   4  charge   DNS        0.0039483775
                  INT        0.0039483775     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048708
                  INT       -0.0000048708     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000577
                  INT        0.0000000577     RAT   0.9999999986
 IT   5  charge   DNS       -0.0321088853
                  INT       -0.0321088853     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001113
                  INT       -0.0000001113     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000042
                  INT       -0.0000000042     RAT   1.0000000003
 IT   6  charge   DNS       -0.0432201096
                  INT       -0.0432201096     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012037
                  INT       -0.0000012037     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000261
                  INT        0.0000000261     RAT   0.9999999995
 IT   7  charge   DNS       -0.0277929082
                  INT       -0.0277929082     RAT   1.0000000000
 IT   7  spin     DNS        0.0000006276
                  INT        0.0000006276     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000925
                  INT       -0.0000000925     RAT   0.9999999999
 IT   8  charge   DNS       -0.0068590713
                  INT       -0.0068590713     RAT   1.0000000000
 IT   8  spin     DNS        0.0000075722
                  INT        0.0000075722     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001925
                  INT       -0.0000001925     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003422
 <SCF>:     TOTDOSEF    33.5475708950  TOTDOSEFX   33.5475708950

 <CHRDNS>:  TOTNOS       9.0000003422  DQ           0.0000003422
 <CHRDNS>:  TOTDOS      33.5475708950  TOTDOSX     33.5475708950


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000034 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69790447


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329849 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6836   3.5886   -0.0005  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.84360539 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6011   4.6030   -0.0001  -0.0001  -0.00001  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0001  -0.0001  -0.00001  0.00000    -0.01 v+c    0.00
 E_band         3.48726428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007816 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0005   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0005   0.0000  -0.00000 -0.00000     0.00 v+c   -0.00
 E_band         2.82658173 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0002   0.0003   0.00013 -0.00000    -0.00 cor   -0.03
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0003   0.00013 -0.00000     0.02 v+c   -0.02
 E_band         3.47446625 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134423 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232116987245     
 <SCF>:   QEL    21.908025124739055     
 <SCF>:   QEL    23.001413727865589     
 <SCF>:   QEL    24.081828991354236     
 <SCF>:   QEL    12.997751254178766     
 <SCF>:   QEL    21.920063337217631     
 <SCF>:   QEL    23.012570231119728     
 <SCF>:   QEL    24.093235479195503     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  3.0477D-07     B =  9.0475D-08
     rms-error for type  2:  V =  2.5716D-07     B =  9.3336D-08
     rms-error for type  3:  V =  1.8914D-06     B =  5.4901D-06
     rms-error for type  4:  V =  1.3189D-06     B =  3.4937D-06
     rms-error for type  5:  V =  1.0984D-06     B =  2.9968D-07
     rms-error for type  6:  V =  2.4160D-07     B =  1.4599D-06
     rms-error for type  7:  V =  8.8986D-07     B =  1.0409D-06
     rms-error for type  8:  V =  5.4811D-07     B =  3.9837D-06
     iter.  91     average:  V =  1.8914D-06     B =  5.4901D-06

     execution time for last iteration        11.203 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  91 ERR 0.189E-05 0.549E-05 EF  0.69790 -0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040618     2     2    core     -
          V      3  23   2  s  1/2     -42.996156     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600196     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209930     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054903     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743155
          Cr     4  24   2  p  3/2     -40.109560     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639651     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707243
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046988     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214154     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058893     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747163
          Cr     8  24   2  p  3/2     -40.113566     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443521      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443517       345272.815     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583618       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583614        23341.911     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665428        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665426        -1181.678    -0.333
   1   2p1/2 -1/2   1   6      -3.99898786        -6007.118     0.333
   1   2p3/2  1/2  -2   2      -3.96665425         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898787         6007.121    -0.333
   1   2p3/2  3/2  -2   1      -3.96665423         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309524     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309523      1761354.897     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14439248      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439223       154129.451     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716920       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716913        -8615.423    -0.333
   2   2p1/2 -1/2   1   6     -31.70016575       -45067.730     0.332
   2   2p3/2  1/2  -2   2     -31.27716907         8615.417     0.333
   2   2p1/2  1/2   1   2     -31.70016582        45067.736    -0.332
   2   2p3/2  3/2  -2   1     -31.27716900        25846.261     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964429       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964358        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700272        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700249         -989.805    -0.333
   2   3p1/2 -1/2   1   5      -1.69516083        -5192.239     0.333
   2   3p3/2  1/2  -2   2      -1.64700226          989.781     0.333
   2   3p1/2  1/2   1   2      -1.69516106         5192.263    -0.333
   2   3p3/2  3/2  -2   2      -1.64700202         2969.379     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    -392.04061798     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061797      2023733.428     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615713      -180157.965    -0.998
   3   2s1/2  1/2  -1   2     -42.99615433       180157.980     0.998
                                                      0.015    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019692       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019618       -10092.056    -0.333
   3   2p1/2 -1/2   1   5     -36.12048683       -53013.373     0.332
   3   2p3/2  1/2  -2   6     -35.60019545        10091.984     0.333
   3   2p1/2  1/2   1   2     -36.12048755        53013.442    -0.332
   3   2p3/2  3/2  -2   2     -35.60019471        30276.061     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163688       -25397.217    -1.000
   3   3s1/2  1/2  -1   3      -3.94162961        25397.212     1.000
                                                     -0.005     0.000

   3   3p3/2 -3/2  -2  14      -2.02359988        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359751        -1200.609    -0.333
   3   3p1/2 -1/2   1   5      -2.08507135        -6325.819     0.333
   3   3p3/2  1/2  -2   3      -2.02359514         1200.375     0.333
   3   3p1/2  1/2   1   2      -2.08507372         6326.054    -0.333
   3   3p3/2  3/2  -2   3      -2.02359277         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992996     -2312160.523    -0.990
   4   1s1/2  1/2  -1   1    -430.20992992      2312160.524     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490380      -209109.590    -0.998
   4   2s1/2  1/2  -1   2     -48.05490123       209109.604     0.998
                                                      0.014    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956057       -35186.650    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955989       -11728.915    -0.333
   4   2p1/2 -1/2   1   5     -40.74315445       -61883.277     0.332
   4   2p3/2  1/2  -2   7     -40.10955922        11728.852     0.333
   4   2p1/2  1/2   1   2     -40.74315511        61883.337    -0.332
   4   2p3/2  3/2  -2   2     -40.10955854        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394399       -29944.336    -1.000
   4   3s1/2  1/2  -1   3      -4.49393800        29944.330     1.000
                                                     -0.006     0.000

   4   3p3/2 -3/2  -2  14      -2.38670660        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670466        -1428.627    -0.333
   4   3p1/2 -1/2   1   5      -2.46343746        -7564.253     0.333
   4   3p3/2  1/2  -2   2      -2.38670272         1428.444     0.333
   4   3p1/2  1/2   1   2      -2.46343941         7564.437    -0.333
   4   3p3/2  3/2  -2   2      -2.38670079         4285.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094394      -345273.804    -0.997
   5   1s1/2  1/2  -1   1    -109.40094394       345273.804     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066339       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066339        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152922        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152922        -1181.960    -0.333
   5   2p1/2 -1/2   1   6      -4.00387117        -6008.545     0.333
   5   2p3/2  1/2  -2   2      -3.97152922         1181.959     0.333
   5   2p1/2  1/2   1   2      -4.00387117         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152922         3545.879     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    -355.63965119     -1761354.423    -0.992
   6   1s1/2  1/2  -1   1    -355.63965117      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153356      -154129.159    -0.999
   6   2s1/2  1/2  -1   1     -38.15153333       154129.160     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424913       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424906        -8615.372    -0.333
   6   2p1/2 -1/2   1   6     -31.70724262       -45067.456     0.332
   6   2p3/2  1/2  -2   2     -31.28424900         8615.366     0.333
   6   2p1/2  1/2   1   2     -31.70724268        45067.462    -0.332
   6   2p3/2  3/2  -2   1     -31.28424894        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502313       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502246        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188118        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188096         -990.547    -0.333
   6   3p1/2 -1/2   1   5      -1.70008464        -5196.034     0.333
   6   3p3/2  1/2  -2   2      -1.65188073          990.523     0.333
   6   3p1/2  1/2   1   2      -1.70008487         5196.058    -0.333
   6   3p3/2  3/2  -2   2      -1.65188050         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698810     -2023733.493    -0.991
   7   1s1/2  1/2  -1   1    -392.04698809      2023733.493     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270359      -180158.011    -0.998
   7   2s1/2  1/2  -1   2     -43.00270428       180158.007     0.998
                                                     -0.004     0.000

   7   2p3/2 -3/2  -2   9     -35.60672170       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672188       -10091.999    -0.333
   7   2p1/2 -1/2   1   5     -36.12701257       -53013.345     0.332
   7   2p3/2  1/2  -2   2     -35.60672206        10092.016     0.333
   7   2p1/2  1/2   1   2     -36.12701240        53013.329    -0.332
   7   2p3/2  3/2  -2   1     -35.60672224        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700325       -25404.618    -1.000
   7   3s1/2  1/2  -1   2      -3.94700503        25404.620     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861523        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861580        -1201.062    -0.333
   7   3p1/2 -1/2   1   5      -2.09012939        -6329.022     0.333
   7   3p3/2  1/2  -2   2      -2.02861638         1201.119     0.333
   7   3p1/2  1/2   1   2      -2.09012881         6328.964    -0.333
   7   3p3/2  3/2  -2   2      -2.02861695         3603.271     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    -430.21415435     -2312161.256    -0.990
   8   1s1/2  1/2  -1   1    -430.21415438      2312161.255     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888796      -209109.964    -0.998
   8   2s1/2  1/2  -1   2     -48.05889718       209109.912     0.998
                                                     -0.051     0.000

   8   2p3/2 -3/2  -2   9     -40.11356204       -35186.739    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356445       -11728.799    -0.333
   8   2p1/2 -1/2   1   5     -40.74716378       -61883.560     0.332
   8   2p3/2  1/2  -2   2     -40.11356685        11729.023     0.333
   8   2p1/2  1/2   1   2     -40.74716143        61883.345    -0.332
   8   2p3/2  3/2  -2   2     -40.11356926        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743305       -29948.309    -1.000
   8   3s1/2  1/2  -1   3      -4.49745473        29948.331     1.000
                                                      0.022    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999665        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000368        -1428.556    -0.333
   8   3p1/2 -1/2   1   5      -2.46676837        -7566.462     0.333
   8   3p3/2  1/2  -2   3      -2.39001070         1429.219     0.333
   8   3p1/2  1/2   1   3      -2.46676131         7565.794    -0.333
   8   3p3/2  3/2  -2   3      -2.39001773         4286.665     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       -0.0317874633
                  INT       -0.0317874633     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001475
                  INT       -0.0000001475     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000020
                  INT        0.0000000020     RAT   0.9999999835
 IT   2  charge   DNS       -0.0376988052
                  INT       -0.0376988052     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000940
                  INT       -0.0000000940     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001121
                  INT       -0.0000001121     RAT   1.0000000001
 IT   3  charge   DNS       -0.0169419919
                  INT       -0.0169419919     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000040047
                  INT       -0.0000040047     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001049
                  INT        0.0000001049     RAT   1.0000000002
 IT   4  charge   DNS        0.0039483789
                  INT        0.0039483789     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048810
                  INT       -0.0000048810     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000542
                  INT        0.0000000542     RAT   0.9999999992
 IT   5  charge   DNS       -0.0321088841
                  INT       -0.0321088841     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000999
                  INT       -0.0000000999     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000034
                  INT       -0.0000000034     RAT   0.9999999800
 IT   6  charge   DNS       -0.0432201138
                  INT       -0.0432201138     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010623
                  INT       -0.0000010623     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000271
                  INT        0.0000000271     RAT   1.0000000005
 IT   7  charge   DNS       -0.0277929094
                  INT       -0.0277929094     RAT   1.0000000000
 IT   7  spin     DNS        0.0000006143
                  INT        0.0000006143     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000822
                  INT       -0.0000000822     RAT   1.0000000005
 IT   8  charge   DNS       -0.0068590677
                  INT       -0.0068590677     RAT   1.0000000000
 IT   8  spin     DNS        0.0000073142
                  INT        0.0000073142     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001822
                  INT       -0.0000001822     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998803
 <SCF>:     TOTDOSEF    33.5475745029  TOTDOSEFX   33.5475745029

 <CHRDNS>:  TOTNOS       8.9999998803  DQ          -0.0000001197
 <CHRDNS>:  TOTDOS      33.5475745029  TOTDOSX     33.5475745029


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000012 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69790447


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329848 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0005  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.84360541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6011   4.6030    0.0000  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818   -0.0000  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.48726430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0005   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0002   0.0003   0.00012 -0.00000    -0.00 cor   -0.03
  f    0.3800   0.0616   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0003   0.00012 -0.00000     0.02 v+c   -0.02
 E_band         3.47446631 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134426 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232026500050     
 <SCF>:   QEL    21.908025113072526     
 <SCF>:   QEL    23.001413760989905     
 <SCF>:   QEL    24.081829011746745     
 <SCF>:   QEL    12.997751165306124     
 <SCF>:   QEL    21.920063348421042     
 <SCF>:   QEL    23.012570256512586     
 <SCF>:   QEL    24.093235578336575     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.1277D-06     B =  1.9536D-07
     rms-error for type  2:  V =  3.0016D-07     B =  7.2874D-07
     rms-error for type  3:  V =  1.2019D-06     B =  4.1724D-06
     rms-error for type  4:  V =  1.8245D-06     B =  3.3616D-06
     rms-error for type  5:  V =  6.0753D-07     B =  1.3364D-07
     rms-error for type  6:  V =  2.9702D-07     B =  1.6360D-06
     rms-error for type  7:  V =  7.4128D-07     B =  3.9344D-07
     rms-error for type  8:  V =  9.6134D-07     B =  4.3194D-06
     iter.  92     average:  V =  1.8245D-06     B =  4.3194D-06

     execution time for last iteration        11.204 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  92 ERR 0.182E-05 0.432E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040618     2     2    core     -
          V      3  23   2  s  1/2     -42.996156     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600196     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209930     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054903     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743155
          Cr     4  24   2  p  3/2     -40.109560     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639651     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707243
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046988     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127013
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214154     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058893     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747163
          Cr     8  24   2  p  3/2     -40.113566     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443522      -345272.815    -0.997
   1   1s1/2  1/2  -1   1    -109.39443519       345272.815     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583616       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583613        23341.911     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665426        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665425        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898785        -6007.118     0.333
   1   2p3/2  1/2  -2   2      -3.96665424         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898786         6007.121    -0.333
   1   2p3/2  3/2  -2   1      -3.96665423         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309529     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309528      1761354.897     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14439253      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439226       154129.451     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716925       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716918        -8615.424    -0.333
   2   2p1/2 -1/2   1   6     -31.70016579       -45067.730     0.332
   2   2p3/2  1/2  -2   2     -31.27716910         8615.416     0.333
   2   2p1/2  1/2   1   2     -31.70016586        45067.737    -0.332
   2   2p3/2  3/2  -2   1     -31.27716903        25846.261     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964434       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964355        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700277        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700251         -989.807    -0.333
   2   3p1/2 -1/2   1   5      -1.69516082        -5192.238     0.333
   2   3p3/2  1/2  -2   2      -1.64700225          989.780     0.333
   2   3p1/2  1/2   1   2      -1.69516108         5192.265    -0.333
   2   3p3/2  3/2  -2   2      -1.64700199         2969.379     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04061799     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061798      2023733.428     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615691      -180157.966    -0.998
   3   2s1/2  1/2  -1   2     -42.99615456       180157.979     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019675       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019613       -10092.050    -0.333
   3   2p1/2 -1/2   1   5     -36.12048690       -53013.379     0.332
   3   2p3/2  1/2  -2   7     -35.60019552        10091.990     0.333
   3   2p1/2  1/2   1   2     -36.12048750        53013.436    -0.332
   3   2p3/2  3/2  -2   2     -35.60019490        30276.061     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163630       -25397.217    -1.000
   3   3s1/2  1/2  -1   3      -3.94163019        25397.213     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02359931        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359733        -1200.590    -0.333
   3   3p1/2 -1/2   1   5      -2.08507154        -6325.838     0.333
   3   3p3/2  1/2  -2   2      -2.02359534         1200.393     0.333
   3   3p1/2  1/2   1   2      -2.08507353         6326.036    -0.333
   3   3p3/2  3/2  -2   2      -2.02359335         3601.474     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    -430.20993003     -2312160.523    -0.990
   4   1s1/2  1/2  -1   1    -430.20992999      2312160.524     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490405      -209109.589    -0.998
   4   2s1/2  1/2  -1   2     -48.05490107       209109.605     0.998
                                                      0.017    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956079       -35186.650    -0.998
   4   2p3/2 -1/2  -2   3     -40.10956000       -11728.920    -0.333
   4   2p1/2 -1/2   1   5     -40.74315445       -61883.272     0.332
   4   2p3/2  1/2  -2   7     -40.10955922        11728.847     0.333
   4   2p1/2  1/2   1   2     -40.74315522        61883.342    -0.332
   4   2p3/2  3/2  -2   2     -40.10955843        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394447       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393752        29944.329     1.000
                                                     -0.008     0.000

   4   3p3/2 -3/2  -2  14      -2.38670707        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670482        -1428.642    -0.333
   4   3p1/2 -1/2   1   5      -2.46343731        -7564.238     0.333
   4   3p3/2  1/2  -2   2      -2.38670257         1428.430     0.333
   4   3p1/2  1/2   1   2      -2.46343957         7564.452    -0.333
   4   3p3/2  3/2  -2   2      -2.38670032         4285.607     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40094394      -345273.804    -0.997
   5   1s1/2  1/2  -1   1    -109.40094394       345273.804     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066337       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066337        23345.462     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97152920        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152920        -1181.959    -0.333
   5   2p1/2 -1/2   1   6      -4.00387115        -6008.545     0.333
   5   2p3/2  1/2  -2   2      -3.97152921         1181.960     0.333
   5   2p1/2  1/2   1   2      -4.00387115         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152921         3545.879     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    -355.63965124     -1761354.423    -0.992
   6   1s1/2  1/2  -1   1    -355.63965122      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153358      -154129.159    -0.999
   6   2s1/2  1/2  -1   1     -38.15153338       154129.160     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424916       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424910        -8615.372    -0.333
   6   2p1/2 -1/2   1   6     -31.70724266       -45067.457     0.332
   6   2p3/2  1/2  -2   2     -31.28424904         8615.366     0.333
   6   2p1/2  1/2   1   2     -31.70724272        45067.462    -0.332
   6   2p3/2  3/2  -2   1     -31.28424899        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502312       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502249        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188117        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188096         -990.546    -0.333
   6   3p1/2 -1/2   1   5      -1.70008465        -5196.035     0.333
   6   3p3/2  1/2  -2   2      -1.65188074          990.524     0.333
   6   3p1/2  1/2   1   2      -1.70008487         5196.057    -0.333
   6   3p3/2  3/2  -2   2      -1.65188053         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698813     -2023733.493    -0.991
   7   1s1/2  1/2  -1   1    -392.04698812      2023733.493     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270370      -180158.010    -0.998
   7   2s1/2  1/2  -1   2     -43.00270422       180158.007     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60672179       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672192       -10092.001    -0.333
   7   2p1/2 -1/2   1   5     -36.12701257       -53013.343     0.332
   7   2p3/2  1/2  -2   2     -35.60672206        10092.014     0.333
   7   2p1/2  1/2   1   2     -36.12701244        53013.331    -0.332
   7   2p3/2  3/2  -2   1     -35.60672219        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700347       -25404.619    -1.000
   7   3s1/2  1/2  -1   2      -3.94700481        25404.620     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861544        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861588        -1201.069    -0.333
   7   3p1/2 -1/2   1   5      -2.09012932        -6329.015     0.333
   7   3p3/2  1/2  -2   2      -2.02861631         1201.112     0.333
   7   3p1/2  1/2   1   2      -2.09012888         6328.971    -0.333
   7   3p3/2  3/2  -2   2      -2.02861675         3603.271     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    -430.21415443     -2312161.256    -0.990
   8   1s1/2  1/2  -1   1    -430.21415445      2312161.255     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888821      -209109.963    -0.998
   8   2s1/2  1/2  -1   2     -48.05889701       209109.914     0.998
                                                     -0.049     0.000

   8   2p3/2 -3/2  -2   9     -40.11356226       -35186.738    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356455       -11728.805    -0.333
   8   2p1/2 -1/2   1   5     -40.74716377       -61883.555     0.332
   8   2p3/2  1/2  -2   2     -40.11356685        11729.018     0.333
   8   2p1/2  1/2   1   2     -40.74716153        61883.350    -0.332
   8   2p3/2  3/2  -2   2     -40.11356914        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743354       -29948.309    -1.000
   8   3s1/2  1/2  -1   3      -4.49745425        29948.330     1.000
                                                      0.021    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999712        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000384        -1428.571    -0.333
   8   3p1/2 -1/2   1   5      -2.46676821        -7566.447     0.333
   8   3p3/2  1/2  -2   3      -2.39001055         1429.204     0.333
   8   3p1/2  1/2   1   3      -2.46676147         7565.809    -0.333
   8   3p3/2  3/2  -2   3      -2.39001727         4286.664     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       -0.0317874636
                  INT       -0.0317874636     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001325
                  INT       -0.0000001325     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000018
                  INT        0.0000000018     RAT   1.0000000088
 IT   2  charge   DNS       -0.0376988002
                  INT       -0.0376988002     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001294
                  INT       -0.0000001294     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001014
                  INT       -0.0000001014     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419888
                  INT       -0.0169419888     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000036325
                  INT       -0.0000036325     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000940
                  INT        0.0000000940     RAT   0.9999999999
 IT   4  charge   DNS        0.0039483772
                  INT        0.0039483772     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048852
                  INT       -0.0000048852     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000516
                  INT        0.0000000516     RAT   0.9999999989
 IT   5  charge   DNS       -0.0321088841
                  INT       -0.0321088841     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000912
                  INT       -0.0000000912     RAT   1.0000000004
 IT   5  orbital  DNS       -0.0000000028
                  INT       -0.0000000028     RAT   0.9999999958
 IT   6  charge   DNS       -0.0432201109
                  INT       -0.0432201109     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009561
                  INT       -0.0000009561     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000278
                  INT        0.0000000278     RAT   0.9999999997
 IT   7  charge   DNS       -0.0277929076
                  INT       -0.0277929076     RAT   1.0000000000
 IT   7  spin     DNS        0.0000006090
                  INT        0.0000006090     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000747
                  INT       -0.0000000747     RAT   0.9999999999
 IT   8  charge   DNS       -0.0068590681
                  INT       -0.0068590681     RAT   1.0000000000
 IT   8  spin     DNS        0.0000071158
                  INT        0.0000071158     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001744
                  INT       -0.0000001744     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000875
 <SCF>:     TOTDOSEF    33.5475726210  TOTDOSEFX   33.5475726210

 <CHRDNS>:  TOTNOS       9.0000000875  DQ           0.0000000875
 <CHRDNS>:  TOTDOS      33.5475726210  TOTDOSX     33.5475726210


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000009 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69790447


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329847 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0005  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.84360542 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6011   4.6030    0.0001  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0000  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.48726426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711833 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007819 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0002   0.0003   0.00011 -0.00000    -0.00 cor   -0.03
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0003   0.00011 -0.00000     0.02 v+c   -0.01
 E_band         3.47446631 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134425 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231982514440     
 <SCF>:   QEL    21.908025148023874     
 <SCF>:   QEL    23.001413792237496     
 <SCF>:   QEL    24.081828973223658     
 <SCF>:   QEL    12.997751098365606     
 <SCF>:   QEL    21.920063382970362     
 <SCF>:   QEL    23.012570277346896     
 <SCF>:   QEL    24.093235603470472     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.6134D-06     B =  3.0021D-07
     rms-error for type  2:  V =  4.4992D-07     B =  1.1606D-06
     rms-error for type  3:  V =  6.9678D-07     B =  3.1984D-06
     rms-error for type  4:  V =  1.4830D-06     B =  3.2099D-06
     rms-error for type  5:  V =  1.4894D-06     B =  2.0317D-07
     rms-error for type  6:  V =  2.7970D-07     B =  1.7254D-06
     rms-error for type  7:  V =  5.5823D-07     B =  4.9087D-07
     rms-error for type  8:  V =  1.2315D-06     B =  4.5040D-06
     iter.  93     average:  V =  1.6134D-06     B =  4.5040D-06

     execution time for last iteration        11.200 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  93 ERR 0.161E-05 0.450E-05 EF  0.69790 -0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040618     2     2    core     -
          V      3  23   2  s  1/2     -42.996156     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600196     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209930     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743155
          Cr     4  24   2  p  3/2     -40.109560     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639651     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707243
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046988     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214154     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058893     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747163
          Cr     8  24   2  p  3/2     -40.113566     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443522      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443519       345272.815     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583618       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583614        23341.911     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665428        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665426        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898786        -6007.118     0.333
   1   2p3/2  1/2  -2   2      -3.96665425         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898787         6007.121    -0.333
   1   2p3/2  3/2  -2   1      -3.96665424         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309525     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309525      1761354.897     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14439252      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439225       154129.451     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716924       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716917        -8615.424    -0.333
   2   2p1/2 -1/2   1   6     -31.70016578       -45067.730     0.332
   2   2p3/2  1/2  -2   2     -31.27716909         8615.417     0.333
   2   2p1/2  1/2   1   2     -31.70016585        45067.737    -0.332
   2   2p3/2  3/2  -2   1     -31.27716902        25846.261     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964434       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964356        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700277        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700252         -989.807    -0.333
   2   3p1/2 -1/2   1   5      -1.69516083        -5192.238     0.333
   2   3p3/2  1/2  -2   2      -1.64700226          989.780     0.333
   2   3p1/2  1/2   1   2      -1.69516109         5192.265    -0.333
   2   3p3/2  3/2  -2   2      -1.64700200         2969.379     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04061789     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061788      2023733.428     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615682      -180157.966    -0.998
   3   2s1/2  1/2  -1   2     -42.99615456       180157.979     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019666       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019607       -10092.049    -0.333
   3   2p1/2 -1/2   1   5     -36.12048686       -53013.380     0.332
   3   2p3/2  1/2  -2   7     -35.60019548        10091.991     0.333
   3   2p1/2  1/2   1   2     -36.12048744        53013.435    -0.332
   3   2p3/2  3/2  -2   2     -35.60019488        30276.061     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163619       -25397.217    -1.000
   3   3s1/2  1/2  -1   3      -3.94163030        25397.213     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02359921        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359729        -1200.586    -0.333
   3   3p1/2 -1/2   1   5      -2.08507157        -6325.842     0.333
   3   3p3/2  1/2  -2   2      -2.02359537         1200.397     0.333
   3   3p1/2  1/2   1   2      -2.08507350         6326.032    -0.333
   3   3p3/2  3/2  -2   2      -2.02359345         3601.474     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    -430.20992986     -2312160.523    -0.990
   4   1s1/2  1/2  -1   1    -430.20992982      2312160.524     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490402      -209109.588    -0.998
   4   2s1/2  1/2  -1   2     -48.05490096       209109.605     0.998
                                                      0.017    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956073       -35186.650    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955993       -11728.921    -0.333
   4   2p1/2 -1/2   1   5     -40.74315436       -61883.271     0.332
   4   2p3/2  1/2  -2   7     -40.10955913        11728.846     0.333
   4   2p1/2  1/2   1   2     -40.74315515        61883.343    -0.332
   4   2p3/2  3/2  -2   2     -40.10955832        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394456       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393743        29944.329     1.000
                                                     -0.008     0.000

   4   3p3/2 -3/2  -2  14      -2.38670716        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670485        -1428.644    -0.333
   4   3p1/2 -1/2   1   5      -2.46343728        -7564.236     0.333
   4   3p3/2  1/2  -2   2      -2.38670255         1428.427     0.333
   4   3p1/2  1/2   1   2      -2.46343960         7564.455    -0.333
   4   3p3/2  3/2  -2   2      -2.38670024         4285.607     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          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    -109.40094392      -345273.804    -0.997
   5   1s1/2  1/2  -1   1    -109.40094393       345273.804     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066338       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066338        23345.462     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97152921        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152921        -1181.959    -0.333
   5   2p1/2 -1/2   1   6      -4.00387116        -6008.545     0.333
   5   2p3/2  1/2  -2   2      -3.97152921         1181.960     0.333
   5   2p1/2  1/2   1   2      -4.00387116         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152921         3545.879     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    -355.63965118     -1761354.423    -0.992
   6   1s1/2  1/2  -1   1    -355.63965116      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153356      -154129.159    -0.999
   6   2s1/2  1/2  -1   1     -38.15153336       154129.160     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424913       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424908        -8615.372    -0.333
   6   2p1/2 -1/2   1   6     -31.70724264       -45067.457     0.332
   6   2p3/2  1/2  -2   2     -31.28424902         8615.366     0.333
   6   2p1/2  1/2   1   2     -31.70724270        45067.462    -0.332
   6   2p3/2  3/2  -2   1     -31.28424897        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502311       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502250        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188116        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188096         -990.546    -0.333
   6   3p1/2 -1/2   1   5      -1.70008466        -5196.035     0.333
   6   3p3/2  1/2  -2   2      -1.65188075          990.524     0.333
   6   3p1/2  1/2   1   2      -1.70008487         5196.057    -0.333
   6   3p3/2  3/2  -2   2      -1.65188054         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698804     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698802      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270367      -180158.010    -0.998
   7   2s1/2  1/2  -1   2     -43.00270417       180158.007     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60672175       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672188       -10092.001    -0.333
   7   2p1/2 -1/2   1   5     -36.12701252       -53013.343     0.332
   7   2p3/2  1/2  -2   2     -35.60672201        10092.014     0.333
   7   2p1/2  1/2   1   2     -36.12701240        53013.331    -0.332
   7   2p3/2  3/2  -2   1     -35.60672214        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700350       -25404.619    -1.000
   7   3s1/2  1/2  -1   2      -3.94700479        25404.620     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861547        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861589        -1201.070    -0.333
   7   3p1/2 -1/2   1   5      -2.09012931        -6329.014     0.333
   7   3p3/2  1/2  -2   2      -2.02861630         1201.111     0.333
   7   3p1/2  1/2   1   2      -2.09012889         6328.972    -0.333
   7   3p3/2  3/2  -2   2      -2.02861672         3603.271     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    -430.21415423     -2312161.256    -0.990
   8   1s1/2  1/2  -1   1    -430.21415425      2312161.255     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888818      -209109.962    -0.998
   8   2s1/2  1/2  -1   2     -48.05889687       209109.914     0.998
                                                     -0.049     0.000

   8   2p3/2 -3/2  -2   9     -40.11356220       -35186.738    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356446       -11728.806    -0.333
   8   2p1/2 -1/2   1   5     -40.74716366       -61883.554     0.332
   8   2p3/2  1/2  -2   2     -40.11356673        11729.017     0.333
   8   2p1/2  1/2   1   2     -40.74716144        61883.351    -0.332
   8   2p3/2  3/2  -2   2     -40.11356900        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743366       -29948.309    -1.000
   8   3s1/2  1/2  -1   3      -4.49745413        29948.330     1.000
                                                      0.021    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999724        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000388        -1428.575    -0.333
   8   3p1/2 -1/2   1   5      -2.46676818        -7566.443     0.333
   8   3p3/2  1/2  -2   3      -2.39001051         1429.200     0.333
   8   3p1/2  1/2   1   3      -2.46676151         7565.813    -0.333
   8   3p3/2  3/2  -2   3      -2.39001715         4286.664     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       -0.0317874636
                  INT       -0.0317874636     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001291
                  INT       -0.0000001291     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000017
                  INT        0.0000000017     RAT   1.0000000126
 IT   2  charge   DNS       -0.0376988008
                  INT       -0.0376988008     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001289
                  INT       -0.0000001289     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000000994
                  INT       -0.0000000994     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419887
                  INT       -0.0169419887     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000035561
                  INT       -0.0000035561     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000920
                  INT        0.0000000920     RAT   1.0000000006
 IT   4  charge   DNS        0.0039483775
                  INT        0.0039483775     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048804
                  INT       -0.0000048804     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000510
                  INT        0.0000000510     RAT   0.9999999996
 IT   5  charge   DNS       -0.0321088841
                  INT       -0.0321088841     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000890
                  INT       -0.0000000890     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000027
                  INT       -0.0000000027     RAT   1.0000000069
 IT   6  charge   DNS       -0.0432201115
                  INT       -0.0432201115     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009313
                  INT       -0.0000009313     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000279
                  INT        0.0000000279     RAT   1.0000000005
 IT   7  charge   DNS       -0.0277929076
                  INT       -0.0277929076     RAT   1.0000000000
 IT   7  spin     DNS        0.0000006159
                  INT        0.0000006159     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000734
                  INT       -0.0000000734     RAT   0.9999999998
 IT   8  charge   DNS       -0.0068590684
                  INT       -0.0068590684     RAT   1.0000000000
 IT   8  spin     DNS        0.0000070625
                  INT        0.0000070625     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001727
                  INT       -0.0000001727     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000975
 <SCF>:     TOTDOSEF    33.5475727295  TOTDOSEFX   33.5475727295

 <CHRDNS>:  TOTNOS       9.0000000975  DQ           0.0000000975
 <CHRDNS>:  TOTDOS      33.5475727295  TOTDOSX     33.5475727295


 *******************************************************************************

 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    0.69790447


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7453   1.5386   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329846 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0005  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.84360541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.6011   4.6030    0.0001  -0.0001  -0.00003  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0000  -0.0001  -0.00003  0.00000    -0.01 v+c    0.00
 E_band         3.48726425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27711832 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658175 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4312   0.7971   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0002   0.0003   0.00011 -0.00000    -0.00 cor   -0.03
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0003   0.00011 -0.00000     0.01 v+c   -0.01
 E_band         3.47446629 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134423 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985231997569539     
 <SCF>:   QEL    21.908025131122670     
 <SCF>:   QEL    23.001413799265944     
 <SCF>:   QEL    24.081828975259967     
 <SCF>:   QEL    12.997751111781753     
 <SCF>:   QEL    21.920063365233808     
 <SCF>:   QEL    23.012570283391863     
 <SCF>:   QEL    24.093235594150592     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.4071D-06     B =  2.8457D-07
     rms-error for type  2:  V =  2.5445D-07     B =  1.1548D-06
     rms-error for type  3:  V =  5.7544D-07     B =  2.9898D-06
     rms-error for type  4:  V =  1.4062D-06     B =  3.0146D-06
     rms-error for type  5:  V =  1.2405D-06     B =  1.9407D-07
     rms-error for type  6:  V =  2.2283D-07     B =  1.6639D-06
     rms-error for type  7:  V =  4.2234D-07     B =  5.2458D-07
     rms-error for type  8:  V =  1.1311D-06     B =  4.3596D-06
     iter.  94     average:  V =  1.4071D-06     B =  4.3596D-06

     execution time for last iteration        11.197 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  94 ERR 0.141E-05 0.436E-05 EF  0.69790 -0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040617     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600195     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639651     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214152     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747162
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443521      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443518       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583629       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583626        23341.911     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665439        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665438        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898798        -6007.118     0.333
   1   2p3/2  1/2  -2   2      -3.96665437         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898799         6007.120    -0.333
   1   2p3/2  3/2  -2   1      -3.96665436         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309491     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309491      1761354.896     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14439248      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439222       154129.451     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716915       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716909        -8615.424    -0.333
   2   2p1/2 -1/2   1   6     -31.70016570       -45067.730     0.332
   2   2p3/2  1/2  -2   2     -31.27716902         8615.417     0.333
   2   2p1/2  1/2   1   2     -31.70016577        45067.736    -0.332
   2   2p3/2  3/2  -2   1     -31.27716895        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964442       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964367        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700283        -2969.380    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700259         -989.806    -0.333
   2   3p1/2 -1/2   1   5      -1.69516091        -5192.238     0.333
   2   3p3/2  1/2  -2   2      -1.64700234          989.780     0.333
   2   3p1/2  1/2   1   2      -1.69516116         5192.264    -0.333
   2   3p3/2  3/2  -2   2      -1.64700210         2969.379     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    -392.04061711     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061710      2023733.427     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615606      -180157.967    -0.998
   3   2s1/2  1/2  -1   2     -42.99615453       180157.976     0.998
                                                      0.008    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019593       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019553       -10092.039    -0.333
   3   2p1/2 -1/2   1   5     -36.12048650       -53013.388     0.332
   3   2p3/2  1/2  -2   2     -35.60019512        10092.000     0.333
   3   2p1/2  1/2   1   2     -36.12048689        53013.426    -0.332
   3   2p3/2  3/2  -2   2     -35.60019472        30276.060     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163525       -25397.216    -1.000
   3   3s1/2  1/2  -1   2      -3.94163128        25397.213     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02359830        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359700        -1200.555    -0.333
   3   3p1/2 -1/2   1   5      -2.08507191        -6325.872     0.333
   3   3p3/2  1/2  -2   2      -2.02359571         1200.428     0.333
   3   3p1/2  1/2   1   2      -2.08507321         6326.001    -0.333
   3   3p3/2  3/2  -2   2      -2.02359442         3601.474     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    -430.20992834     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992830      2312160.523     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490372      -209109.584    -0.998
   4   2s1/2  1/2  -1   2     -48.05490000       209109.605     0.998
                                                      0.021    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956025       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955927       -11728.929    -0.333
   4   2p1/2 -1/2   1   5     -40.74315353       -61883.263     0.332
   4   2p3/2  1/2  -2   7     -40.10955830        11728.838     0.333
   4   2p1/2  1/2   1   2     -40.74315448        61883.350    -0.332
   4   2p3/2  3/2  -2   2     -40.10955733        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394539       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393669        29944.328     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38670797        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670515        -1428.669    -0.333
   4   3p1/2 -1/2   1   5      -2.46343706        -7564.211     0.333
   4   3p3/2  1/2  -2   3      -2.38670233         1428.403     0.333
   4   3p1/2  1/2   1   3      -2.46343990         7564.479    -0.333
   4   3p3/2  3/2  -2   3      -2.38669951         4285.606     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    -109.40094379      -345273.804    -0.997
   5   1s1/2  1/2  -1   1    -109.40094380       345273.804     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066342       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066342        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152925        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152925        -1181.959    -0.333
   5   2p1/2 -1/2   1   6      -4.00387120        -6008.545     0.333
   5   2p3/2  1/2  -2   2      -3.97152925         1181.960     0.333
   5   2p1/2  1/2   1   2      -4.00387120         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152926         3545.879     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    -355.63965058     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965057      1761354.422     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153339      -154129.158    -0.999
   6   2s1/2  1/2  -1   1     -38.15153326       154129.159     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424891       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424888        -8615.371    -0.333
   6   2p1/2 -1/2   1   6     -31.70724246       -45067.457     0.332
   6   2p3/2  1/2  -2   2     -31.28424884         8615.367     0.333
   6   2p1/2  1/2   1   2     -31.70724249        45067.461    -0.332
   6   2p3/2  3/2  -2   1     -31.28424881        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502307       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502268        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188111        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188098         -990.542    -0.333
   6   3p1/2 -1/2   1   5      -1.70008476        -5196.039     0.333
   6   3p3/2  1/2  -2   2      -1.65188085          990.528     0.333
   6   3p1/2  1/2   1   2      -1.70008489         5196.053    -0.333
   6   3p3/2  3/2  -2   2      -1.65188072         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698717     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698717      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270340      -180158.008    -0.998
   7   2s1/2  1/2  -1   2     -43.00270372       180158.007     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60672139       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672148       -10092.003    -0.333
   7   2p1/2 -1/2   1   5     -36.12701207       -53013.340     0.332
   7   2p3/2  1/2  -2   2     -35.60672156        10092.011     0.333
   7   2p1/2  1/2   1   2     -36.12701199        53013.333    -0.332
   7   2p3/2  3/2  -2   1     -35.60672164        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700376       -25404.619    -1.000
   7   3s1/2  1/2  -1   2      -3.94700458        25404.619     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861573        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861599        -1201.077    -0.333
   7   3p1/2 -1/2   1   5      -2.09012926        -6329.006     0.333
   7   3p3/2  1/2  -2   2      -2.02861626         1201.103     0.333
   7   3p1/2  1/2   1   2      -2.09012900         6328.980    -0.333
   7   3p3/2  3/2  -2   2      -2.02861652         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415242     -2312161.255    -0.990
   8   1s1/2  1/2  -1   1    -430.21415245      2312161.253     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888787      -209109.957    -0.998
   8   2s1/2  1/2  -1   2     -48.05889567       209109.914     0.998
                                                     -0.044     0.000

   8   2p3/2 -3/2  -2   9     -40.11356166       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356369       -11728.816    -0.333
   8   2p1/2 -1/2   1   5     -40.74716265       -61883.542     0.332
   8   2p3/2  1/2  -2   2     -40.11356573        11729.006     0.333
   8   2p1/2  1/2   1   2     -40.74716065        61883.360    -0.332
   8   2p3/2  3/2  -2   2     -40.11356777        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743475       -29948.310    -1.000
   8   3s1/2  1/2  -1   3      -4.49745309        29948.328     1.000
                                                      0.019    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999831        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000425        -1428.607    -0.333
   8   3p1/2 -1/2   1   5      -2.46676785        -7566.410     0.333
   8   3p3/2  1/2  -2   3      -2.39001019         1429.168     0.333
   8   3p1/2  1/2   1   3      -2.46676188         7565.845    -0.333
   8   3p3/2  3/2  -2   3      -2.39001614         4286.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874667
                  INT       -0.0317874667     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000988
                  INT       -0.0000000988     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   1.0000000223
 IT   2  charge   DNS       -0.0376987834
                  INT       -0.0376987834     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001171
                  INT       -0.0000001171     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000812
                  INT       -0.0000000812     RAT   1.0000000002
 IT   3  charge   DNS       -0.0169419760
                  INT       -0.0169419760     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000028751
                  INT       -0.0000028751     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000741
                  INT        0.0000000741     RAT   0.9999999998
 IT   4  charge   DNS        0.0039483720
                  INT        0.0039483720     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048311
                  INT       -0.0000048311     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000449
                  INT        0.0000000449     RAT   1.0000000012
 IT   5  charge   DNS       -0.0321088860
                  INT       -0.0321088860     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000688
                  INT       -0.0000000688     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000016
                  INT       -0.0000000016     RAT   0.9999999685
 IT   6  charge   DNS       -0.0432201043
                  INT       -0.0432201043     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007075
                  INT       -0.0000007075     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000292
                  INT        0.0000000292     RAT   0.9999999997
 IT   7  charge   DNS       -0.0277929036
                  INT       -0.0277929036     RAT   1.0000000000
 IT   7  spin     DNS        0.0000006858
                  INT        0.0000006858     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000623
                  INT       -0.0000000623     RAT   1.0000000006
 IT   8  charge   DNS       -0.0068590716
                  INT       -0.0068590716     RAT   1.0000000000
 IT   8  spin     DNS        0.0000065728
                  INT        0.0000065728     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001571
                  INT       -0.0000001571     RAT   0.9999999995

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000012204
 <SCF>:     TOTDOSEF    33.5475649025  TOTDOSEFX   33.5475649025

 <CHRDNS>:  TOTNOS       9.0000012204  DQ           0.0000012204
 <CHRDNS>:  TOTDOS      33.5475649025  TOTDOSX     33.5475649025


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000122 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69790443


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329839 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0005  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0005  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0004  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.84360528 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6011   4.6030    0.0002  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0001  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48726402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27711822 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007804 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4588   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4312   0.7971   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7931   4.6056   -0.0002   0.0002   0.00010 -0.00000    -0.00 cor   -0.03
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0002   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.47446614 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134395 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232097814446     
 <SCF>:   QEL    21.908025087913391     
 <SCF>:   QEL    23.001413886146064     
 <SCF>:   QEL    24.081828815896063     
 <SCF>:   QEL    12.997751152225881     
 <SCF>:   QEL    21.920063317775526     
 <SCF>:   QEL    23.012570267956026     
 <SCF>:   QEL    24.093235629298153     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  4.4155D-07     B =  1.1741D-07
     rms-error for type  2:  V =  6.2919D-07     B =  1.0286D-06
     rms-error for type  3:  V =  1.1589D-06     B =  1.1350D-06
     rms-error for type  4:  V =  1.0681D-06     B =  1.1542D-06
     rms-error for type  5:  V =  2.2226D-07     B =  8.6728D-08
     rms-error for type  6:  V =  6.5769D-07     B =  1.0537D-06
     rms-error for type  7:  V =  2.1142D-07     B =  8.9680D-07
     rms-error for type  8:  V =  1.3470D-06     B =  2.9422D-06
     iter.  95     average:  V =  1.3470D-06     B =  2.9422D-06

     execution time for last iteration        11.196 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  95 ERR 0.135E-05 0.294E-05 EF  0.69790 -0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040617     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600195     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639650     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606721     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214152     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747162
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443523      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443521       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583633       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583630        23341.911     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665443        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665442        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898802        -6007.119     0.333
   1   2p3/2  1/2  -2   2      -3.96665441         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898803         6007.120    -0.333
   1   2p3/2  3/2  -2   1      -3.96665440         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309486     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309486      1761354.896     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14439246      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439221       154129.451     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716914       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716907        -8615.423    -0.333
   2   2p1/2 -1/2   1   6     -31.70016569       -45067.730     0.332
   2   2p3/2  1/2  -2   2     -31.27716901         8615.417     0.333
   2   2p1/2  1/2   1   2     -31.70016575        45067.736    -0.332
   2   2p3/2  3/2  -2   1     -31.27716894        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964443       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964369        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700284        -2969.380    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700260         -989.806    -0.333
   2   3p1/2 -1/2   1   5      -1.69516093        -5192.239     0.333
   2   3p3/2  1/2  -2   2      -1.64700236          989.781     0.333
   2   3p1/2  1/2   1   2      -1.69516117         5192.264    -0.333
   2   3p3/2  3/2  -2   2      -1.64700212         2969.379     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    -392.04061710     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061709      2023733.427     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615599      -180157.968    -0.998
   3   2s1/2  1/2  -1   2     -42.99615462       180157.975     0.998
                                                      0.008    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019588       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019552       -10092.037    -0.333
   3   2p1/2 -1/2   1   5     -36.12048653       -53013.390     0.332
   3   2p3/2  1/2  -2   2     -35.60019516        10092.002     0.333
   3   2p1/2  1/2   1   2     -36.12048688        53013.424    -0.332
   3   2p3/2  3/2  -2   2     -35.60019479        30276.060     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163507       -25397.216    -1.000
   3   3s1/2  1/2  -1   2      -3.94163150        25397.213     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02359812        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359696        -1200.549    -0.333
   3   3p1/2 -1/2   1   5      -2.08507200        -6325.879     0.333
   3   3p3/2  1/2  -2   2      -2.02359580         1200.434     0.333
   3   3p1/2  1/2   1   2      -2.08507316         6325.994    -0.333
   3   3p3/2  3/2  -2   2      -2.02359463         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992818     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992815      2312160.523     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490373      -209109.584    -0.998
   4   2s1/2  1/2  -1   2     -48.05489988       209109.605     0.998
                                                      0.021    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956023       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955922       -11728.931    -0.333
   4   2p1/2 -1/2   1   5     -40.74315344       -61883.261     0.332
   4   2p3/2  1/2  -2   7     -40.10955821        11728.837     0.333
   4   2p1/2  1/2   1   2     -40.74315442        61883.351    -0.332
   4   2p3/2  3/2  -2   2     -40.10955720        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394557       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393654        29944.328     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38670814        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670521        -1428.674    -0.333
   4   3p1/2 -1/2   1   5      -2.46343702        -7564.206     0.333
   4   3p3/2  1/2  -2   3      -2.38670229         1428.398     0.333
   4   3p1/2  1/2   1   3      -2.46343996         7564.484    -0.333
   4   3p3/2  3/2  -2   3      -2.38669936         4285.606     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    -109.40094379      -345273.804    -0.997
   5   1s1/2  1/2  -1   1    -109.40094380       345273.804     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066344       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066344        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152927        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152927        -1181.959    -0.333
   5   2p1/2 -1/2   1   6      -4.00387122        -6008.545     0.333
   5   2p3/2  1/2  -2   2      -3.97152927         1181.960     0.333
   5   2p1/2  1/2   1   2      -4.00387122         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152928         3545.879     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    -355.63965049     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965048      1761354.422     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153336      -154129.158    -0.999
   6   2s1/2  1/2  -1   1     -38.15153325       154129.159     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424888       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424885        -8615.371    -0.333
   6   2p1/2 -1/2   1   6     -31.70724244       -45067.457     0.332
   6   2p3/2  1/2  -2   2     -31.28424882         8615.368     0.333
   6   2p1/2  1/2   1   2     -31.70724246        45067.460    -0.332
   6   2p3/2  3/2  -2   1     -31.28424879        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502306       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502272        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188110        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188099         -990.541    -0.333
   6   3p1/2 -1/2   1   5      -1.70008478        -5196.040     0.333
   6   3p3/2  1/2  -2   2      -1.65188087          990.529     0.333
   6   3p1/2  1/2   1   2      -1.70008490         5196.052    -0.333
   6   3p3/2  3/2  -2   2      -1.65188076         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698711     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698711      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270340      -180158.008    -0.998
   7   2s1/2  1/2  -1   1     -43.00270369       180158.007     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60672139       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672146       -10092.004    -0.333
   7   2p1/2 -1/2   1   5     -36.12701205       -53013.340     0.332
   7   2p3/2  1/2  -2   2     -35.60672154        10092.011     0.333
   7   2p1/2  1/2   1   2     -36.12701197        53013.333    -0.332
   7   2p3/2  3/2  -2   1     -35.60672161        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700382       -25404.619    -1.000
   7   3s1/2  1/2  -1   2      -3.94700456        25404.619     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861579        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861603        -1201.079    -0.333
   7   3p1/2 -1/2   1   5      -2.09012927        -6329.005     0.333
   7   3p3/2  1/2  -2   2      -2.02861627         1201.102     0.333
   7   3p1/2  1/2   1   2      -2.09012903         6328.981    -0.333
   7   3p3/2  3/2  -2   2      -2.02861650         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415225     -2312161.254    -0.990
   8   1s1/2  1/2  -1   1    -430.21415228      2312161.253     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888792      -209109.956    -0.998
   8   2s1/2  1/2  -1   2     -48.05889552       209109.914     0.998
                                                     -0.042     0.000

   8   2p3/2 -3/2  -2   9     -40.11356167       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356365       -11728.819    -0.333
   8   2p1/2 -1/2   1   5     -40.74716255       -61883.540     0.332
   8   2p3/2  1/2  -2   2     -40.11356564        11729.004     0.333
   8   2p1/2  1/2   1   2     -40.74716061        61883.363    -0.332
   8   2p3/2  3/2  -2   2     -40.11356762        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743501       -29948.310    -1.000
   8   3s1/2  1/2  -1   3      -4.49745286        29948.328     1.000
                                                      0.018    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999856        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000435        -1428.615    -0.333
   8   3p1/2 -1/2   1   5      -2.46676779        -7566.402     0.333
   8   3p3/2  1/2  -2   3      -2.39001013         1429.160     0.333
   8   3p1/2  1/2   1   3      -2.46676198         7565.853    -0.333
   8   3p3/2  3/2  -2   3      -2.39001591         4286.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874642
                  INT       -0.0317874642     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000921
                  INT       -0.0000000921     RAT   1.0000000003
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   0.9999999987
 IT   2  charge   DNS       -0.0376988004
                  INT       -0.0376988004     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001105
                  INT       -0.0000001105     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000773
                  INT       -0.0000000773     RAT   0.9999999998
 IT   3  charge   DNS       -0.0169419854
                  INT       -0.0169419854     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000027276
                  INT       -0.0000027276     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000704
                  INT        0.0000000704     RAT   1.0000000000
 IT   4  charge   DNS        0.0039483758
                  INT        0.0039483758     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048148
                  INT       -0.0000048148     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000436
                  INT        0.0000000436     RAT   1.0000000003
 IT   5  charge   DNS       -0.0321088842
                  INT       -0.0321088842     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000642
                  INT       -0.0000000642     RAT   0.9999999996
 IT   5  orbital  DNS       -0.0000000014
                  INT       -0.0000000014     RAT   0.9999999970
 IT   6  charge   DNS       -0.0432201133
                  INT       -0.0432201133     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000006581
                  INT       -0.0000006581     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000295
                  INT        0.0000000295     RAT   1.0000000007
 IT   7  charge   DNS       -0.0277929060
                  INT       -0.0277929060     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007055
                  INT        0.0000007055     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000600
                  INT       -0.0000000600     RAT   1.0000000001
 IT   8  charge   DNS       -0.0068590670
                  INT       -0.0068590670     RAT   1.0000000000
 IT   8  spin     DNS        0.0000064560
                  INT        0.0000064560     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001535
                  INT       -0.0000001535     RAT   0.9999999992

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003361
 <SCF>:     TOTDOSEF    33.5475742709  TOTDOSEFX   33.5475742709

 <CHRDNS>:  TOTNOS       9.0000003361  DQ           0.0000003361
 <CHRDNS>:  TOTDOS      33.5475742709  TOTDOSX     33.5475742709


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000034 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69790442


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0005  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0005  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0004  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.84360525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6012   4.6030    0.0002  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48726394 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27711820 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2756   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4312   0.7971   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0002   0.0002   0.00010 -0.00000    -0.00 cor   -0.03
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0002   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.47446606 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134388 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232150097666     
 <SCF>:   QEL    21.908025096904293     
 <SCF>:   QEL    23.001413895902949     
 <SCF>:   QEL    24.081828743705834     
 <SCF>:   QEL    12.997751169072572     
 <SCF>:   QEL    21.920063315765706     
 <SCF>:   QEL    23.012570327744633     
 <SCF>:   QEL    24.093235548403030     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.2591D-06     B =  8.0165D-08
     rms-error for type  2:  V =  4.8804D-07     B =  9.8394D-07
     rms-error for type  3:  V =  1.2030D-06     B =  7.5575D-07
     rms-error for type  4:  V =  2.0576D-06     B =  7.5615D-07
     rms-error for type  5:  V =  1.9448D-07     B =  6.1840D-08
     rms-error for type  6:  V =  5.7442D-07     B =  9.1279D-07
     rms-error for type  7:  V =  5.8648D-07     B =  9.7067D-07
     rms-error for type  8:  V =  3.0415D-07     B =  2.6325D-06
     iter.  96     average:  V =  2.0576D-06     B =  2.6325D-06

     execution time for last iteration        11.197 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  96 ERR 0.206E-05 0.263E-05 EF  0.69790 -0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040617     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600195     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639650     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214152     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747162
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443523      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443520       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583633       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583630        23341.911     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665443        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665442        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898802        -6007.119     0.333
   1   2p3/2  1/2  -2   2      -3.96665441         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898803         6007.120    -0.333
   1   2p3/2  3/2  -2   1      -3.96665440         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309486     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309486      1761354.896     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14439246      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439221       154129.451     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716913       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716907        -8615.423    -0.333
   2   2p1/2 -1/2   1   6     -31.70016568       -45067.730     0.332
   2   2p3/2  1/2  -2   2     -31.27716900         8615.417     0.333
   2   2p1/2  1/2   1   2     -31.70016575        45067.736    -0.332
   2   2p3/2  3/2  -2   1     -31.27716893        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964442       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964369        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700284        -2969.380    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700260         -989.806    -0.333
   2   3p1/2 -1/2   1   5      -1.69516093        -5192.239     0.333
   2   3p3/2  1/2  -2   2      -1.64700236          989.781     0.333
   2   3p1/2  1/2   1   2      -1.69516117         5192.264    -0.333
   2   3p3/2  3/2  -2   2      -1.64700212         2969.379     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    -392.04061712     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061711      2023733.427     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615600      -180157.968    -0.998
   3   2s1/2  1/2  -1   2     -42.99615463       180157.975     0.998
                                                      0.008    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019588       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019552       -10092.037    -0.333
   3   2p1/2 -1/2   1   5     -36.12048654       -53013.390     0.332
   3   2p3/2  1/2  -2   2     -35.60019516        10092.002     0.333
   3   2p1/2  1/2   1   2     -36.12048689        53013.424    -0.332
   3   2p3/2  3/2  -2   2     -35.60019480        30276.060     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163506       -25397.216    -1.000
   3   3s1/2  1/2  -1   2      -3.94163151        25397.213     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02359811        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359695        -1200.549    -0.333
   3   3p1/2 -1/2   1   5      -2.08507200        -6325.879     0.333
   3   3p3/2  1/2  -2   2      -2.02359580         1200.434     0.333
   3   3p1/2  1/2   1   2      -2.08507316         6325.994    -0.333
   3   3p3/2  3/2  -2   2      -2.02359464         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992821     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992818      2312160.523     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490374      -209109.584    -0.998
   4   2s1/2  1/2  -1   2     -48.05489988       209109.605     0.998
                                                      0.021    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956024       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955923       -11728.931    -0.333
   4   2p1/2 -1/2   1   5     -40.74315345       -61883.261     0.332
   4   2p3/2  1/2  -2   7     -40.10955822        11728.837     0.333
   4   2p1/2  1/2   1   2     -40.74315443        61883.351    -0.332
   4   2p3/2  3/2  -2   2     -40.10955721        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394557       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393653        29944.328     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38670814        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670521        -1428.674    -0.333
   4   3p1/2 -1/2   1   5      -2.46343702        -7564.206     0.333
   4   3p3/2  1/2  -2   3      -2.38670229         1428.398     0.333
   4   3p1/2  1/2   1   3      -2.46343996         7564.484    -0.333
   4   3p3/2  3/2  -2   3      -2.38669936         4285.606     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    -109.40094379      -345273.804    -0.997
   5   1s1/2  1/2  -1   1    -109.40094380       345273.804     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066344       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066344        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152927        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152927        -1181.959    -0.333
   5   2p1/2 -1/2   1   6      -4.00387122        -6008.545     0.333
   5   2p3/2  1/2  -2   2      -3.97152927         1181.960     0.333
   5   2p1/2  1/2   1   2      -4.00387122         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152928         3545.879     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    -355.63965050     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965049      1761354.422     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153336      -154129.158    -0.999
   6   2s1/2  1/2  -1   1     -38.15153325       154129.159     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424888       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424885        -8615.371    -0.333
   6   2p1/2 -1/2   1   6     -31.70724244       -45067.457     0.332
   6   2p3/2  1/2  -2   2     -31.28424882         8615.368     0.333
   6   2p1/2  1/2   1   2     -31.70724246        45067.460    -0.332
   6   2p3/2  3/2  -2   1     -31.28424879        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502306       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502272        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188110        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188098         -990.541    -0.333
   6   3p1/2 -1/2   1   5      -1.70008478        -5196.040     0.333
   6   3p3/2  1/2  -2   6      -1.65188087          990.529     0.333
   6   3p1/2  1/2   1   2      -1.70008489         5196.052    -0.333
   6   3p3/2  3/2  -2   2      -1.65188076         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698713     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698712      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270340      -180158.008    -0.998
   7   2s1/2  1/2  -1   2     -43.00270369       180158.007     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60672139       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672147       -10092.004    -0.333
   7   2p1/2 -1/2   1   5     -36.12701205       -53013.340     0.332
   7   2p3/2  1/2  -2   2     -35.60672154        10092.011     0.333
   7   2p1/2  1/2   1   2     -36.12701198        53013.333    -0.332
   7   2p3/2  3/2  -2   1     -35.60672162        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700382       -25404.619    -1.000
   7   3s1/2  1/2  -1   2      -3.94700456        25404.619     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861578        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861602        -1201.078    -0.333
   7   3p1/2 -1/2   1   5      -2.09012927        -6329.005     0.333
   7   3p3/2  1/2  -2   2      -2.02861626         1201.102     0.333
   7   3p1/2  1/2   1   2      -2.09012903         6328.981    -0.333
   7   3p3/2  3/2  -2   2      -2.02861650         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415229     -2312161.254    -0.990
   8   1s1/2  1/2  -1   1    -430.21415232      2312161.253     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888794      -209109.956    -0.998
   8   2s1/2  1/2  -1   2     -48.05889552       209109.914     0.998
                                                     -0.042     0.000

   8   2p3/2 -3/2  -2   9     -40.11356169       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356367       -11728.819    -0.333
   8   2p1/2 -1/2   1   5     -40.74716257       -61883.540     0.332
   8   2p3/2  1/2  -2   2     -40.11356565        11729.003     0.333
   8   2p1/2  1/2   1   2     -40.74716063        61883.363    -0.332
   8   2p3/2  3/2  -2   2     -40.11356763        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743503       -29948.310    -1.000
   8   3s1/2  1/2  -1   3      -4.49745284        29948.328     1.000
                                                      0.018    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999858        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000435        -1428.615    -0.333
   8   3p1/2 -1/2   1   5      -2.46676778        -7566.402     0.333
   8   3p3/2  1/2  -2   3      -2.39001012         1429.160     0.333
   8   3p1/2  1/2   1   3      -2.46676198         7565.854    -0.333
   8   3p3/2  3/2  -2   3      -2.39001589         4286.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874631
                  INT       -0.0317874631     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000918
                  INT       -0.0000000918     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   0.9999999872
 IT   2  charge   DNS       -0.0376988079
                  INT       -0.0376988079     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001089
                  INT       -0.0000001089     RAT   0.9999999999
 IT   2  orbital  DNS       -0.0000000771
                  INT       -0.0000000771     RAT   0.9999999996
 IT   3  charge   DNS       -0.0169419898
                  INT       -0.0169419898     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000027222
                  INT       -0.0000027222     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000704
                  INT        0.0000000704     RAT   0.9999999997
 IT   4  charge   DNS        0.0039483781
                  INT        0.0039483781     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048119
                  INT       -0.0000048119     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000435
                  INT        0.0000000435     RAT   0.9999999992
 IT   5  charge   DNS       -0.0321088835
                  INT       -0.0321088835     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000639
                  INT       -0.0000000639     RAT   0.9999999996
 IT   5  orbital  DNS       -0.0000000014
                  INT       -0.0000000014     RAT   1.0000000254
 IT   6  charge   DNS       -0.0432201169
                  INT       -0.0432201169     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000006560
                  INT       -0.0000006560     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000295
                  INT        0.0000000295     RAT   1.0000000004
 IT   7  charge   DNS       -0.0277929081
                  INT       -0.0277929081     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007079
                  INT        0.0000007079     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000600
                  INT       -0.0000000600     RAT   1.0000000004
 IT   8  charge   DNS       -0.0068590652
                  INT       -0.0068590652     RAT   1.0000000000
 IT   8  spin     DNS        0.0000064475
                  INT        0.0000064475     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001533
                  INT       -0.0000001533     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999462
 <SCF>:     TOTDOSEF    33.5475777944  TOTDOSEFX   33.5475777944

 <CHRDNS>:  TOTNOS       8.9999999462  DQ          -0.0000000538
 <CHRDNS>:  TOTDOS      33.5475777944  TOTDOSX     33.5475777944


 *******************************************************************************

 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    0.69790442


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0005  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0005  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0004  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.84360526 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6012   4.6030    0.0002  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48726397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27711821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4312   0.7971   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0002   0.0002   0.00009 -0.00000    -0.00 cor   -0.03
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0002   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.47446606 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134389 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232147042282     
 <SCF>:   QEL    21.908025095064026     
 <SCF>:   QEL    23.001413886615843     
 <SCF>:   QEL    24.081828773448951     
 <SCF>:   QEL    12.997751175695408     
 <SCF>:   QEL    21.920063320026358     
 <SCF>:   QEL    23.012570307412762     
 <SCF>:   QEL    24.093235542860075     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.1532D-06     B =  7.8956D-08
     rms-error for type  2:  V =  5.2746D-07     B =  9.7648D-07
     rms-error for type  3:  V =  1.0253D-06     B =  7.5040D-07
     rms-error for type  4:  V =  1.7216D-06     B =  7.4569D-07
     rms-error for type  5:  V =  3.0782D-07     B =  6.0842D-08
     rms-error for type  6:  V =  4.7731D-07     B =  9.0513D-07
     rms-error for type  7:  V =  3.6702D-07     B =  9.6598D-07
     rms-error for type  8:  V =  2.6988D-07     B =  2.6211D-06
     iter.  97     average:  V =  1.7216D-06     B =  2.6211D-06

     execution time for last iteration        11.200 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  97 ERR 0.172E-05 0.262E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040617     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600195     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639650     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606721     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214152     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747162
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443519      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443516       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583632       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583629        23341.911     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96665442        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665441        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898801        -6007.119     0.333
   1   2p3/2  1/2  -2   2      -3.96665440         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898802         6007.120    -0.333
   1   2p3/2  3/2  -2   1      -3.96665439         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309480     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309480      1761354.896     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14439242      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439218       154129.451     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716909       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716903        -8615.423    -0.333
   2   2p1/2 -1/2   1   6     -31.70016565       -45067.730     0.332
   2   2p3/2  1/2  -2   2     -31.27716896         8615.417     0.333
   2   2p1/2  1/2   1   2     -31.70016571        45067.736    -0.332
   2   2p3/2  3/2  -2   1     -31.27716890        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964440       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964371        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700282        -2969.380    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700259         -989.805    -0.333
   2   3p1/2 -1/2   1   5      -1.69516094        -5192.239     0.333
   2   3p3/2  1/2  -2   2      -1.64700237          989.781     0.333
   2   3p1/2  1/2   1   2      -1.69516116         5192.263    -0.333
   2   3p3/2  3/2  -2   2      -1.64700214         2969.379     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    -392.04061706     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061706      2023733.427     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615591      -180157.968    -0.998
   3   2s1/2  1/2  -1   2     -42.99615465       180157.975     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019580       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019547       -10092.036    -0.333
   3   2p1/2 -1/2   1   5     -36.12048651       -53013.392     0.332
   3   2p3/2  1/2  -2   2     -35.60019514        10092.004     0.333
   3   2p1/2  1/2   1   2     -36.12048684        53013.423    -0.332
   3   2p3/2  3/2  -2   1     -35.60019481        30276.060     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163492       -25397.215    -1.000
   3   3s1/2  1/2  -1   2      -3.94163165        25397.213     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02359798        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359691        -1200.544    -0.333
   3   3p1/2 -1/2   1   5      -2.08507205        -6325.884     0.333
   3   3p3/2  1/2  -2   2      -2.02359584         1200.439     0.333
   3   3p1/2  1/2   1   2      -2.08507312         6325.990    -0.333
   3   3p3/2  3/2  -2   2      -2.02359478         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992805     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992801      2312160.522     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490370      -209109.583    -0.998
   4   2s1/2  1/2  -1   2     -48.05489975       209109.605     0.998
                                                      0.022    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956018       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955915       -11728.932    -0.333
   4   2p1/2 -1/2   1   5     -40.74315334       -61883.260     0.332
   4   2p3/2  1/2  -2   7     -40.10955811        11728.836     0.333
   4   2p1/2  1/2   1   2     -40.74315435        61883.352    -0.332
   4   2p3/2  3/2  -2   2     -40.10955708        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394569       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393642        29944.328     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38670826        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670525        -1428.677    -0.333
   4   3p1/2 -1/2   1   5      -2.46343698        -7564.202     0.333
   4   3p3/2  1/2  -2   3      -2.38670225         1428.394     0.333
   4   3p1/2  1/2   1   3      -2.46344000         7564.488    -0.333
   4   3p3/2  3/2  -2   3      -2.38669924         4285.606     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    -109.40094376      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094377       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066343       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066344        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152927        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152927        -1181.959    -0.333
   5   2p1/2 -1/2   1   6      -4.00387122        -6008.545     0.333
   5   2p3/2  1/2  -2   2      -3.97152927         1181.960     0.333
   5   2p1/2  1/2   1   2      -4.00387122         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152927         3545.879     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    -355.63965042     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965041      1761354.422     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153332      -154129.158    -0.999
   6   2s1/2  1/2  -1   1     -38.15153323       154129.159     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424883       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424881        -8615.370    -0.333
   6   2p1/2 -1/2   1   6     -31.70724240       -45067.458     0.332
   6   2p3/2  1/2  -2   2     -31.28424878         8615.368     0.333
   6   2p1/2  1/2   1   2     -31.70724242        45067.460    -0.332
   6   2p3/2  3/2  -2   1     -31.28424876        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502303       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502276        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188107        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188098         -990.540    -0.333
   6   3p1/2 -1/2   1   5      -1.70008479        -5196.041     0.333
   6   3p3/2  1/2  -2   6      -1.65188088          990.530     0.333
   6   3p1/2  1/2   1   2      -1.70008489         5196.051    -0.333
   6   3p3/2  3/2  -2   2      -1.65188079         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698705     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698705      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270337      -180158.008    -0.998
   7   2s1/2  1/2  -1   2     -43.00270366       180158.006     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60672135       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672143       -10092.004    -0.333
   7   2p1/2 -1/2   1   5     -36.12701201       -53013.340     0.332
   7   2p3/2  1/2  -2   2     -35.60672150        10092.011     0.333
   7   2p1/2  1/2   1   2     -36.12701194        53013.333    -0.332
   7   2p3/2  3/2  -2   1     -35.60672158        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700382       -25404.619    -1.000
   7   3s1/2  1/2  -1   2      -3.94700457        25404.619     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861578        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861602        -1201.078    -0.333
   7   3p1/2 -1/2   1   5      -2.09012927        -6329.005     0.333
   7   3p3/2  1/2  -2   2      -2.02861627         1201.102     0.333
   7   3p1/2  1/2   1   2      -2.09012903         6328.981    -0.333
   7   3p3/2  3/2  -2   2      -2.02861651         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415212     -2312161.254    -0.990
   8   1s1/2  1/2  -1   1    -430.21415215      2312161.253     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888796      -209109.956    -0.998
   8   2s1/2  1/2  -1   2     -48.05889534       209109.914     0.998
                                                     -0.041     0.000

   8   2p3/2 -3/2  -2   9     -40.11356168       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356360       -11728.822    -0.333
   8   2p1/2 -1/2   1   5     -40.74716244       -61883.537     0.332
   8   2p3/2  1/2  -2   2     -40.11356553        11729.001     0.333
   8   2p1/2  1/2   1   2     -40.74716056        61883.365    -0.332
   8   2p3/2  3/2  -2   2     -40.11356745        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743528       -29948.310    -1.000
   8   3s1/2  1/2  -1   3      -4.49745259        29948.328     1.000
                                                      0.018    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999882        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000443        -1428.623    -0.333
   8   3p1/2 -1/2   1   5      -2.46676770        -7566.394     0.333
   8   3p3/2  1/2  -2   3      -2.39001004         1429.152     0.333
   8   3p1/2  1/2   1   3      -2.46676206         7565.861    -0.333
   8   3p3/2  3/2  -2   3      -2.39001565         4286.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.024
                                      (S)            -0.024
  *********************************************************


          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       -0.0317874632
                  INT       -0.0317874632     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000860
                  INT       -0.0000000860     RAT   0.9999999997
 IT   1  orbital  DNS        0.0000000013
                  INT        0.0000000013     RAT   0.9999999887
 IT   2  charge   DNS       -0.0376988047
                  INT       -0.0376988047     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000913
                  INT       -0.0000000913     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000000741
                  INT       -0.0000000741     RAT   1.0000000001
 IT   3  charge   DNS       -0.0169419885
                  INT       -0.0169419885     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000026028
                  INT       -0.0000026028     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000678
                  INT        0.0000000678     RAT   0.9999999994
 IT   4  charge   DNS        0.0039483780
                  INT        0.0039483780     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047830
                  INT       -0.0000047830     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000424
                  INT        0.0000000424     RAT   1.0000000002
 IT   5  charge   DNS       -0.0321088836
                  INT       -0.0321088836     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000595
                  INT       -0.0000000595     RAT   1.0000000003
 IT   5  orbital  DNS       -0.0000000012
                  INT       -0.0000000012     RAT   0.9999999730
 IT   6  charge   DNS       -0.0432201154
                  INT       -0.0432201154     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000006124
                  INT       -0.0000006124     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000298
                  INT        0.0000000298     RAT   0.9999999989
 IT   7  charge   DNS       -0.0277929071
                  INT       -0.0277929071     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007376
                  INT        0.0000007376     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000586
                  INT       -0.0000000586     RAT   1.0000000006
 IT   8  charge   DNS       -0.0068590660
                  INT       -0.0068590660     RAT   1.0000000000
 IT   8  spin     DNS        0.0000063231
                  INT        0.0000063231     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001498
                  INT       -0.0000001498     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000815
 <SCF>:     TOTDOSEF    33.5475765607  TOTDOSEFX   33.5475765607

 <CHRDNS>:  TOTNOS       9.0000000815  DQ           0.0000000815
 <CHRDNS>:  TOTDOS      33.5475765607  TOTDOSX     33.5475765607


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000008 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69790442


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329836 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0005  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.84360524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6012   4.6030    0.0002  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48726397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27711820 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18007801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4312   0.7971   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0002   0.0002   0.00009 -0.00000    -0.00 cor   -0.02
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0002   0.0002   0.00009 -0.00000     0.01 v+c   -0.01
 E_band         3.47446605 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134388 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232117377048     
 <SCF>:   QEL    21.908025109403440     
 <SCF>:   QEL    23.001413870928371     
 <SCF>:   QEL    24.081828802074654     
 <SCF>:   QEL    12.997751168000125     
 <SCF>:   QEL    21.920063327217790     
 <SCF>:   QEL    23.012570326200596     
 <SCF>:   QEL    24.093235530301918     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  7.5236D-07     B =  2.6010D-08
     rms-error for type  2:  V =  2.9700D-07     B =  8.4148D-07
     rms-error for type  3:  V =  8.9636D-07     B =  4.7628D-07
     rms-error for type  4:  V =  1.3232D-06     B =  3.1486D-07
     rms-error for type  5:  V =  1.5917D-07     B =  2.3823D-08
     rms-error for type  6:  V =  3.7858D-07     B =  7.1876D-07
     rms-error for type  7:  V =  5.9363D-07     B =  9.4694D-07
     rms-error for type  8:  V =  2.2420D-07     B =  2.2393D-06
     iter.  98     average:  V =  1.3232D-06     B =  2.2393D-06

     execution time for last iteration        11.199 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  98 ERR 0.132E-05 0.224E-05 EF  0.69790 -0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040617     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600195     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109558     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639650     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002703     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606721     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214152     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058891     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747161
          Cr     8  24   2  p  3/2     -40.113564     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443508      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443506       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583628       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583625        23341.911     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665438        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665437        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898797        -6007.118     0.333
   1   2p3/2  1/2  -2   2      -3.96665436         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898798         6007.121    -0.333
   1   2p3/2  3/2  -2   1      -3.96665435         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309463     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309464      1761354.896     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14439229      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439210       154129.450     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716896       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716891        -8615.423    -0.333
   2   2p1/2 -1/2   1   6     -31.70016554       -45067.730     0.332
   2   2p3/2  1/2  -2   2     -31.27716886         8615.417     0.333
   2   2p1/2  1/2   1   2     -31.70016559        45067.735    -0.332
   2   2p3/2  3/2  -2   1     -31.27716881        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964432       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964376        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700274        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700256         -989.803    -0.333
   2   3p1/2 -1/2   1   5      -1.69516094        -5192.242     0.333
   2   3p3/2  1/2  -2   2      -1.64700238          989.784     0.333
   2   3p1/2  1/2   1   2      -1.69516113         5192.261    -0.333
   2   3p3/2  3/2  -2   2      -1.64700219         2969.379     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    -392.04061697     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061697      2023733.427     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615580      -180157.968    -0.998
   3   2s1/2  1/2  -1   2     -42.99615462       180157.975     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019569       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019538       -10092.035    -0.333
   3   2p1/2 -1/2   1   5     -36.12048645       -53013.393     0.332
   3   2p3/2  1/2  -2   2     -35.60019507        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.12048675        53013.422    -0.332
   3   2p3/2  3/2  -2   1     -35.60019476        30276.060     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163481       -25397.215    -1.000
   3   3s1/2  1/2  -1   2      -3.94163175        25397.213     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02359787        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359687        -1200.541    -0.333
   3   3p1/2 -1/2   1   5      -2.08507208        -6325.887     0.333
   3   3p3/2  1/2  -2   2      -2.02359587         1200.442     0.333
   3   3p1/2  1/2   1   2      -2.08507307         6325.986    -0.333
   3   3p3/2  3/2  -2   2      -2.02359488         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992773     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992771      2312160.522     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490354      -209109.583    -0.998
   4   2s1/2  1/2  -1   2     -48.05489954       209109.605     0.998
                                                      0.022    -0.000

   4   2p3/2 -3/2  -2   9     -40.10955999       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955895       -11728.932    -0.333
   4   2p1/2 -1/2   1   5     -40.74315312       -61883.259     0.332
   4   2p3/2  1/2  -2   7     -40.10955790        11728.835     0.333
   4   2p1/2  1/2   1   2     -40.74315415        61883.353    -0.332
   4   2p3/2  3/2  -2   2     -40.10955685        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394576       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393632        29944.327     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38670833        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670527        -1428.680    -0.333
   4   3p1/2 -1/2   1   5      -2.46343695        -7564.200     0.333
   4   3p3/2  1/2  -2   3      -2.38670221         1428.392     0.333
   4   3p1/2  1/2   1   3      -2.46344002         7564.490    -0.333
   4   3p3/2  3/2  -2   3      -2.38669915         4285.606     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (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    -109.40094370      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094371       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066342       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066343        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152926        -3545.879    -1.000
   5   2p3/2 -1/2  -2   1      -3.97152926        -1181.960    -0.333
   5   2p1/2 -1/2   1   4      -4.00387121        -6008.545     0.333
   5   2p3/2  1/2  -2   1      -3.97152926         1181.960     0.333
   5   2p1/2  1/2   1   1      -4.00387121         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152926         3545.879     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000018

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63965025     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965024      1761354.422     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153321      -154129.158    -0.999
   6   2s1/2  1/2  -1   1     -38.15153317       154129.158     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424872       -25846.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28424870        -8615.370    -0.333
   6   2p1/2 -1/2   1   6     -31.70724231       -45067.458     0.332
   6   2p3/2  1/2  -2   2     -31.28424869         8615.368     0.333
   6   2p1/2  1/2   1   2     -31.70724232        45067.459    -0.332
   6   2p3/2  3/2  -2   1     -31.28424868        25846.107     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38502295       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502281        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188099        -2971.605    -1.000
   6   3p3/2 -1/2  -2   3      -1.65188095         -990.537    -0.333
   6   3p1/2 -1/2   1   5      -1.70008481        -5196.043     0.333
   6   3p3/2  1/2  -2   6      -1.65188090          990.532     0.333
   6   3p1/2  1/2   1   2      -1.70008486         5196.048    -0.333
   6   3p3/2  3/2  -2   2      -1.65188085         2971.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698691     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698691      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270325      -180158.008    -0.998
   7   2s1/2  1/2  -1   2     -43.00270361       180158.006     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60672123       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672132       -10092.003    -0.333
   7   2p1/2 -1/2   1   5     -36.12701193       -53013.341     0.332
   7   2p3/2  1/2  -2   2     -35.60672142        10092.012     0.333
   7   2p1/2  1/2   1   2     -36.12701184        53013.332    -0.332
   7   2p3/2  3/2  -2   1     -35.60672151        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700372       -25404.618    -1.000
   7   3s1/2  1/2  -1   2      -3.94700465        25404.619     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861569        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861599        -1201.075    -0.333
   7   3p1/2 -1/2   1   5      -2.09012929        -6329.008     0.333
   7   3p3/2  1/2  -2   2      -2.02861629         1201.105     0.333
   7   3p1/2  1/2   1   2      -2.09012899         6328.978    -0.333
   7   3p3/2  3/2  -2   2      -2.02861659         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415180     -2312161.254    -0.990
   8   1s1/2  1/2  -1   1    -430.21415183      2312161.253     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888796      -209109.954    -0.998
   8   2s1/2  1/2  -1   2     -48.05889499       209109.915     0.998
                                                     -0.039     0.000

   8   2p3/2 -3/2  -2   9     -40.11356162       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356345       -11728.826    -0.333
   8   2p1/2 -1/2   1   5     -40.74716220       -61883.533     0.332
   8   2p3/2  1/2  -2   6     -40.11356529        11728.997     0.333
   8   2p1/2  1/2   1   2     -40.74716041        61883.369    -0.332
   8   2p3/2  3/2  -2   2     -40.11356712        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743570       -29948.310    -1.000
   8   3s1/2  1/2  -1   3      -4.49745216        29948.327     1.000
                                                      0.017    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999924        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000456        -1428.636    -0.333
   8   3p1/2 -1/2   1   5      -2.46676755        -7566.381     0.333
   8   3p3/2  1/2  -2   3      -2.39000989         1429.139     0.333
   8   3p1/2  1/2   1   3      -2.46676220         7565.875    -0.333
   8   3p3/2  3/2  -2   3      -2.39001522         4286.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.023
                                      (S)            -0.023
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874625
                  INT       -0.0317874625     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000778
                  INT       -0.0000000778     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   1.0000000106
 IT   2  charge   DNS       -0.0376988074
                  INT       -0.0376988074     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000338
                  INT       -0.0000000338     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000710
                  INT       -0.0000000710     RAT   0.9999999997
 IT   3  charge   DNS       -0.0169419896
                  INT       -0.0169419896     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000024599
                  INT       -0.0000024599     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000659
                  INT        0.0000000659     RAT   1.0000000003
 IT   4  charge   DNS        0.0039483798
                  INT        0.0039483798     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047058
                  INT       -0.0000047058     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000406
                  INT        0.0000000406     RAT   1.0000000004
 IT   5  charge   DNS       -0.0321088833
                  INT       -0.0321088833     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000523
                  INT       -0.0000000523     RAT   1.0000000002
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   0.9999999691
 IT   6  charge   DNS       -0.0432201160
                  INT       -0.0432201160     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000005489
                  INT       -0.0000005489     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000302
                  INT        0.0000000302     RAT   1.0000000006
 IT   7  charge   DNS       -0.0277929085
                  INT       -0.0277929085     RAT   1.0000000000
 IT   7  spin     DNS        0.0000008131
                  INT        0.0000008131     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000584
                  INT       -0.0000000584     RAT   0.9999999995
 IT   8  charge   DNS       -0.0068590656
                  INT       -0.0068590656     RAT   1.0000000000
 IT   8  spin     DNS        0.0000060918
                  INT        0.0000060918     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001441
                  INT       -0.0000001441     RAT   0.9999999996

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999397
 <SCF>:     TOTDOSEF    33.5475773640  TOTDOSEFX   33.5475773640

 <CHRDNS>:  TOTNOS       8.9999999397  DQ          -0.0000000603
 <CHRDNS>:  TOTDOS      33.5475773640  TOTDOSX     33.5475773640


 *******************************************************************************

 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    0.69790442


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0005  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.84360525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6012   4.6030    0.0002  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48726401 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27711821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.18007802 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4312   0.7971   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0002   0.00009 -0.00000    -0.00 cor   -0.02
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0001   0.0002   0.00009 -0.00000     0.01 v+c   -0.01
 E_band         3.47446606 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134389 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232053494197     
 <SCF>:   QEL    21.908025094237995     
 <SCF>:   QEL    23.001413878924229     
 <SCF>:   QEL    24.081828885408800     
 <SCF>:   QEL    12.997751186376378     
 <SCF>:   QEL    21.920063338553227     
 <SCF>:   QEL    23.012570296917310     
 <SCF>:   QEL    24.093235529105282     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  3.4162D-07     B =  1.5294D-07
     rms-error for type  2:  V =  2.7991D-07     B =  3.7140D-07
     rms-error for type  3:  V =  1.0347D-06     B =  2.2770D-07
     rms-error for type  4:  V =  2.9767D-07     B =  6.2313D-07
     rms-error for type  5:  V =  3.8577D-07     B =  1.7942D-07
     rms-error for type  6:  V =  1.8109D-07     B =  2.5694D-07
     rms-error for type  7:  V =  2.5922D-07     B =  6.8571D-07
     rms-error for type  8:  V =  2.5732D-07     B =  1.4002D-06
     iter.  99     average:  V =  1.0347D-06     B =  1.4002D-06

     execution time for last iteration        11.195 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  99 ERR 0.103E-05 0.140E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040617     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600195     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639650     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002703     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606721     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214152     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747161
          Cr     8  24   2  p  3/2     -40.113564     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443507      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443505       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583626       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583623        23341.911     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665436        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665435        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898795        -6007.118     0.333
   1   2p3/2  1/2  -2   2      -3.96665434         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898796         6007.121    -0.333
   1   2p3/2  3/2  -2   1      -3.96665433         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309466     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309466      1761354.896     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439227      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439209       154129.450     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716894       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716890        -8615.423    -0.333
   2   2p1/2 -1/2   1   6     -31.70016553       -45067.731     0.332
   2   2p3/2  1/2  -2   2     -31.27716885         8615.418     0.333
   2   2p1/2  1/2   1   2     -31.70016558        45067.735    -0.332
   2   2p3/2  3/2  -2   1     -31.27716880        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964428       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964376        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700271        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700254         -989.802    -0.333
   2   3p1/2 -1/2   1   5      -1.69516093        -5192.242     0.333
   2   3p3/2  1/2  -2   2      -1.64700237          989.784     0.333
   2   3p1/2  1/2   1   2      -1.69516111         5192.260    -0.333
   2   3p3/2  3/2  -2   2      -1.64700219         2969.379     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    -392.04061711     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061711      2023733.427     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615587      -180157.968    -0.998
   3   2s1/2  1/2  -1   2     -42.99615468       180157.975     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019577       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019546       -10092.035    -0.333
   3   2p1/2 -1/2   1   5     -36.12048652       -53013.393     0.332
   3   2p3/2  1/2  -2   2     -35.60019515        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.12048683        53013.422    -0.332
   3   2p3/2  3/2  -2   1     -35.60019484        30276.060     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163482       -25397.215    -1.000
   3   3s1/2  1/2  -1   2      -3.94163174        25397.213     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02359787        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359687        -1200.541    -0.333
   3   3p1/2 -1/2   1   5      -2.08507207        -6325.887     0.333
   3   3p3/2  1/2  -2   2      -2.02359587         1200.442     0.333
   3   3p1/2  1/2   1   2      -2.08507308         6325.986    -0.333
   3   3p3/2  3/2  -2   2      -2.02359487         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992795     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992792      2312160.523     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490361      -209109.583    -0.998
   4   2s1/2  1/2  -1   2     -48.05489962       209109.605     0.998
                                                      0.022    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956008       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955904       -11728.932    -0.333
   4   2p1/2 -1/2   1   5     -40.74315322       -61883.259     0.332
   4   2p3/2  1/2  -2   7     -40.10955799        11728.835     0.333
   4   2p1/2  1/2   1   2     -40.74315424        61883.353    -0.332
   4   2p3/2  3/2  -2   2     -40.10955695        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394574       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393633        29944.327     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38670831        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670526        -1428.680    -0.333
   4   3p1/2 -1/2   1   5      -2.46343694        -7564.200     0.333
   4   3p3/2  1/2  -2   3      -2.38670221         1428.392     0.333
   4   3p1/2  1/2   1   3      -2.46344001         7564.490    -0.333
   4   3p3/2  3/2  -2   3      -2.38669915         4285.606     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (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    -109.40094372      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094372       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066342       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066342        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152925        -3545.879    -1.000
   5   2p3/2 -1/2  -2   1      -3.97152926        -1181.960    -0.333
   5   2p1/2 -1/2   1   4      -4.00387121        -6008.545     0.333
   5   2p3/2  1/2  -2   1      -3.97152926         1181.960     0.333
   5   2p1/2  1/2   1   1      -4.00387120         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152926         3545.879     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000018

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63965031     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965030      1761354.422     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153321      -154129.158    -0.999
   6   2s1/2  1/2  -1   1     -38.15153317       154129.159     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424872       -25846.107    -0.998
   6   2p3/2 -1/2  -2   1     -31.28424871        -8615.369    -0.333
   6   2p1/2 -1/2   1   4     -31.70724232       -45067.459     0.332
   6   2p3/2  1/2  -2   1     -31.28424870         8615.369     0.333
   6   2p1/2  1/2   1   1     -31.70724233        45067.459    -0.332
   6   2p3/2  3/2  -2   1     -31.28424869        25846.107     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502293       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502281        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188097        -2971.605    -1.000
   6   3p3/2 -1/2  -2   2      -1.65188093         -990.535    -0.333
   6   3p1/2 -1/2   1   4      -1.70008480        -5196.046     0.333
   6   3p3/2  1/2  -2   2      -1.65188089          990.535     0.333
   6   3p1/2  1/2   1   2      -1.70008484         5196.046    -0.333
   6   3p3/2  3/2  -2   2      -1.65188084         2971.605     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:  0.00000041

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698705     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698705      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270329      -180158.008    -0.998
   7   2s1/2  1/2  -1   2     -43.00270368       180158.006     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60672128       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672138       -10092.002    -0.333
   7   2p1/2 -1/2   1   5     -36.12701200       -53013.341     0.332
   7   2p3/2  1/2  -2   2     -35.60672149        10092.012     0.333
   7   2p1/2  1/2   1   2     -36.12701190        53013.332    -0.332
   7   2p3/2  3/2  -2   1     -35.60672159        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700368       -25404.618    -1.000
   7   3s1/2  1/2  -1   2      -3.94700468        25404.619     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861565        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861597        -1201.074    -0.333
   7   3p1/2 -1/2   1   5      -2.09012930        -6329.009     0.333
   7   3p3/2  1/2  -2   2      -2.02861630         1201.106     0.333
   7   3p1/2  1/2   1   2      -2.09012898         6328.977    -0.333
   7   3p3/2  3/2  -2   2      -2.02861662         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415207     -2312161.254    -0.990
   8   1s1/2  1/2  -1   1    -430.21415210      2312161.253     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888811      -209109.954    -0.998
   8   2s1/2  1/2  -1   2     -48.05889506       209109.916     0.998
                                                     -0.039     0.000

   8   2p3/2 -3/2  -2   9     -40.11356177       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356359       -11728.827    -0.333
   8   2p1/2 -1/2   1   5     -40.74716232       -61883.532     0.332
   8   2p3/2  1/2  -2   6     -40.11356541        11728.996     0.333
   8   2p1/2  1/2   1   2     -40.74716055        61883.370    -0.332
   8   2p3/2  3/2  -2   2     -40.11356722        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743578       -29948.310    -1.000
   8   3s1/2  1/2  -1   3      -4.49745207        29948.327     1.000
                                                      0.017    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999932        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000459        -1428.639    -0.333
   8   3p1/2 -1/2   1   5      -2.46676752        -7566.378     0.333
   8   3p3/2  1/2  -2   3      -2.39000986         1429.136     0.333
   8   3p1/2  1/2   1   3      -2.46676222         7565.877    -0.333
   8   3p3/2  3/2  -2   3      -2.39001513         4286.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.023
                                      (S)            -0.023
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874622
                  INT       -0.0317874622     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000769
                  INT       -0.0000000769     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   0.9999999896
 IT   2  charge   DNS       -0.0376988090
                  INT       -0.0376988090     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000198
                  INT       -0.0000000198     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000708
                  INT       -0.0000000708     RAT   1.0000000004
 IT   3  charge   DNS       -0.0169419921
                  INT       -0.0169419921     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000024473
                  INT       -0.0000024473     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000661
                  INT        0.0000000661     RAT   0.9999999999
 IT   4  charge   DNS        0.0039483803
                  INT        0.0039483803     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000046821
                  INT       -0.0000046821     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000405
                  INT        0.0000000405     RAT   0.9999999992
 IT   5  charge   DNS       -0.0321088831
                  INT       -0.0321088831     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000512
                  INT       -0.0000000512     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   0.9999999681
 IT   6  charge   DNS       -0.0432201168
                  INT       -0.0432201168     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000005416
                  INT       -0.0000005416     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000303
                  INT        0.0000000303     RAT   0.9999999997
 IT   7  charge   DNS       -0.0277929088
                  INT       -0.0277929088     RAT   1.0000000000
 IT   7  spin     DNS        0.0000008303
                  INT        0.0000008303     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000587
                  INT       -0.0000000587     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590650
                  INT       -0.0068590650     RAT   1.0000000000
 IT   8  spin     DNS        0.0000060421
                  INT        0.0000060421     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001429
                  INT       -0.0000001429     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997975
 <SCF>:     TOTDOSEF    33.5475783302  TOTDOSEFX   33.5475783302

 <CHRDNS>:  TOTNOS       8.9999997975  DQ          -0.0000002025
 <CHRDNS>:  TOTDOS      33.5475783302  TOTDOSX     33.5475783302


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000020 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69790443


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9626   3.9080   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.84360525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6012   4.6030    0.0002  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48726405 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27711823 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.18007804 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4312   0.7971   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0002   0.00009 -0.00000    -0.00 cor   -0.02
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0001   0.0002   0.00009 -0.00000     0.01 v+c   -0.01
 E_band         3.47446608 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134394 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232048897688     
 <SCF>:   QEL    21.908025111384422     
 <SCF>:   QEL    23.001413830035762     
 <SCF>:   QEL    24.081828907714744     
 <SCF>:   QEL    12.997751197322039     
 <SCF>:   QEL    21.920063343565928     
 <SCF>:   QEL    23.012570306047060     
 <SCF>:   QEL    24.093235520204903     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  4.1056D-07     B =  1.6272D-07
     rms-error for type  2:  V =  1.1814D-07     B =  2.9658D-07
     rms-error for type  3:  V =  3.2847D-07     B =  2.6666D-07
     rms-error for type  4:  V =  2.6244D-07     B =  6.6327D-07
     rms-error for type  5:  V =  4.1183D-07     B =  1.9675D-07
     rms-error for type  6:  V =  1.0625D-07     B =  2.3231D-07
     rms-error for type  7:  V =  2.5639D-07     B =  6.1219D-07
     rms-error for type  8:  V =  3.0736D-07     B =  1.3402D-06
     iter. 100     average:  V =  4.1183D-07     B =  1.3402D-06

     execution time for last iteration        11.204 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 100 ERR 0.412E-06 0.134E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040617     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600195     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639650     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002703     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606721     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214152     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747161
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443507      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443505       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583626       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583623        23341.911     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665436        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665435        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898795        -6007.118     0.333
   1   2p3/2  1/2  -2   2      -3.96665434         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898796         6007.120    -0.333
   1   2p3/2  3/2  -2   1      -3.96665433         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309467     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309467      1761354.896     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439227      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439209       154129.450     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716894       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716890        -8615.422    -0.333
   2   2p1/2 -1/2   1   6     -31.70016553       -45067.731     0.332
   2   2p3/2  1/2  -2   2     -31.27716885         8615.418     0.333
   2   2p1/2  1/2   1   2     -31.70016558        45067.735    -0.332
   2   2p3/2  3/2  -2   1     -31.27716880        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964427       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964376        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700269        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700253         -989.802    -0.333
   2   3p1/2 -1/2   1   5      -1.69516093        -5192.242     0.333
   2   3p3/2  1/2  -2   2      -1.64700236          989.785     0.333
   2   3p1/2  1/2   1   2      -1.69516110         5192.260    -0.333
   2   3p3/2  3/2  -2   2      -1.64700220         2969.379     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    -392.04061717     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061716      2023733.427     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615588      -180157.968    -0.998
   3   2s1/2  1/2  -1   2     -42.99615473       180157.975     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019579       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019549       -10092.035    -0.333
   3   2p1/2 -1/2   1   5     -36.12048656       -53013.393     0.332
   3   2p3/2  1/2  -2   2     -35.60019518        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.12048685        53013.421    -0.332
   3   2p3/2  3/2  -2   1     -35.60019488        30276.060     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163478       -25397.215    -1.000
   3   3s1/2  1/2  -1   2      -3.94163178        25397.213     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02359783        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359686        -1200.540    -0.333
   3   3p1/2 -1/2   1   5      -2.08507209        -6325.888     0.333
   3   3p3/2  1/2  -2   2      -2.02359588         1200.443     0.333
   3   3p1/2  1/2   1   2      -2.08507306         6325.985    -0.333
   3   3p3/2  3/2  -2   2      -2.02359491         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992803     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992801      2312160.523     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490366      -209109.583    -0.998
   4   2s1/2  1/2  -1   2     -48.05489964       209109.606     0.998
                                                      0.022    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956013       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955908       -11728.933    -0.333
   4   2p1/2 -1/2   1   5     -40.74315326       -61883.259     0.332
   4   2p3/2  1/2  -2   7     -40.10955803        11728.835     0.333
   4   2p1/2  1/2   1   2     -40.74315428        61883.353    -0.332
   4   2p3/2  3/2  -2   2     -40.10955698        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394577       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393630        29944.327     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38670834        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670527        -1428.681    -0.333
   4   3p1/2 -1/2   1   5      -2.46343693        -7564.199     0.333
   4   3p3/2  1/2  -2   3      -2.38670220         1428.391     0.333
   4   3p1/2  1/2   1   3      -2.46344002         7564.491    -0.333
   4   3p3/2  3/2  -2   3      -2.38669912         4285.606     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    -109.40094372      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094373       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066342       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066342        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152925        -3545.879    -1.000
   5   2p3/2 -1/2  -2   1      -3.97152925        -1181.960    -0.333
   5   2p1/2 -1/2   1   4      -4.00387120        -6008.545     0.333
   5   2p3/2  1/2  -2   1      -3.97152926         1181.960     0.333
   5   2p1/2  1/2   1   1      -4.00387120         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152926         3545.879     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000018

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63965034     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965033      1761354.422     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153321      -154129.158    -0.999
   6   2s1/2  1/2  -1   1     -38.15153318       154129.159     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424873       -25846.107    -0.998
   6   2p3/2 -1/2  -2   1     -31.28424872        -8615.369    -0.333
   6   2p1/2 -1/2   1   4     -31.70724233       -45067.459     0.332
   6   2p3/2  1/2  -2   1     -31.28424871         8615.369     0.333
   6   2p1/2  1/2   1   1     -31.70724233        45067.459    -0.332
   6   2p3/2  3/2  -2   1     -31.28424870        25846.107     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502291       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502281        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188096        -2971.605    -1.000
   6   3p3/2 -1/2  -2   2      -1.65188092         -990.535    -0.333
   6   3p1/2 -1/2   1   4      -1.70008480        -5196.046     0.333
   6   3p3/2  1/2  -2   2      -1.65188089          990.535     0.333
   6   3p1/2  1/2   1   2      -1.70008483         5196.046    -0.333
   6   3p3/2  3/2  -2   2      -1.65188085         2971.605     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000038

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698710     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698709      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270330      -180158.008    -0.998
   7   2s1/2  1/2  -1   2     -43.00270370       180158.006     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60672130       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672141       -10092.002    -0.333
   7   2p1/2 -1/2   1   5     -36.12701202       -53013.341     0.332
   7   2p3/2  1/2  -2   2     -35.60672151        10092.012     0.333
   7   2p1/2  1/2   1   2     -36.12701192        53013.332    -0.332
   7   2p3/2  3/2  -2   1     -35.60672161        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700367       -25404.618    -1.000
   7   3s1/2  1/2  -1   2      -3.94700469        25404.619     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861564        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861597        -1201.074    -0.333
   7   3p1/2 -1/2   1   5      -2.09012930        -6329.009     0.333
   7   3p3/2  1/2  -2   2      -2.02861630         1201.107     0.333
   7   3p1/2  1/2   1   2      -2.09012897         6328.976    -0.333
   7   3p3/2  3/2  -2   2      -2.02861663         3603.271     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21415217     -2312161.255    -0.990
   8   1s1/2  1/2  -1   1    -430.21415220      2312161.253     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888819      -209109.954    -0.998
   8   2s1/2  1/2  -1   2     -48.05889506       209109.916     0.998
                                                     -0.038     0.000

   8   2p3/2 -3/2  -2   9     -40.11356186       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356365       -11728.828    -0.333
   8   2p1/2 -1/2   1   5     -40.74716236       -61883.531     0.332
   8   2p3/2  1/2  -2   6     -40.11356544        11728.995     0.333
   8   2p1/2  1/2   1   2     -40.74716061        61883.371    -0.332
   8   2p3/2  3/2  -2   2     -40.11356723        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743589       -29948.310    -1.000
   8   3s1/2  1/2  -1   3      -4.49745196        29948.327     1.000
                                                      0.017    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999942        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000462        -1428.642    -0.333
   8   3p1/2 -1/2   1   5      -2.46676748        -7566.375     0.333
   8   3p3/2  1/2  -2   3      -2.39000983         1429.133     0.333
   8   3p1/2  1/2   1   3      -2.46676225         7565.881    -0.333
   8   3p3/2  3/2  -2   3      -2.39001503         4286.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.022
                                      (S)            -0.022
  *********************************************************


          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       -0.0317874626
                  INT       -0.0317874626     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000750
                  INT       -0.0000000750     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   0.9999999915
 IT   2  charge   DNS       -0.0376988063
                  INT       -0.0376988063     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000123
                  INT       -0.0000000123     RAT   0.9999999999
 IT   2  orbital  DNS       -0.0000000698
                  INT       -0.0000000698     RAT   0.9999999999
 IT   3  charge   DNS       -0.0169419902
                  INT       -0.0169419902     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000024072
                  INT       -0.0000024072     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000653
                  INT        0.0000000653     RAT   0.9999999999
 IT   4  charge   DNS        0.0039483800
                  INT        0.0039483800     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000046644
                  INT       -0.0000046644     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000402
                  INT        0.0000000402     RAT   1.0000000014
 IT   5  charge   DNS       -0.0321088834
                  INT       -0.0321088834     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000496
                  INT       -0.0000000496     RAT   1.0000000003
 IT   5  orbital  DNS       -0.0000000009
                  INT       -0.0000000009     RAT   1.0000000020
 IT   6  charge   DNS       -0.0432201152
                  INT       -0.0432201152     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000005273
                  INT       -0.0000005273     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000304
                  INT        0.0000000304     RAT   0.9999999996
 IT   7  charge   DNS       -0.0277929088
                  INT       -0.0277929088     RAT   1.0000000000
 IT   7  spin     DNS        0.0000008423
                  INT        0.0000008423     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000584
                  INT       -0.0000000584     RAT   0.9999999999
 IT   8  charge   DNS       -0.0068590663
                  INT       -0.0068590663     RAT   1.0000000000
 IT   8  spin     DNS        0.0000059886
                  INT        0.0000059886     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001414
                  INT       -0.0000001414     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999350
 <SCF>:     TOTDOSEF    33.5475769238  TOTDOSEFX   33.5475769238

 <CHRDNS>:  TOTNOS       8.9999999350  DQ          -0.0000000650
 <CHRDNS>:  TOTDOS      33.5475769238  TOTDOSX     33.5475769238


 *******************************************************************************

 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    0.69790443


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.84360527 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6012   4.6030    0.0002  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48726407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27711824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.18007805 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4312   0.7971   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0002   0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0001   0.0002   0.00008 -0.00000     0.01 v+c   -0.01
 E_band         3.47446608 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134395 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232053837853     
 <SCF>:   QEL    21.908025107223629     
 <SCF>:   QEL    23.001413837553908     
 <SCF>:   QEL    24.081828924394259     
 <SCF>:   QEL    12.997751198483829     
 <SCF>:   QEL    21.920063349581113     
 <SCF>:   QEL    23.012570285480059     
 <SCF>:   QEL    24.093235506596219     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  4.2724D-07     B =  1.6485D-07
     rms-error for type  2:  V =  8.4068D-08     B =  2.6901D-07
     rms-error for type  3:  V =  3.0036D-07     B =  2.1089D-07
     rms-error for type  4:  V =  3.8880D-07     B =  7.2098D-07
     rms-error for type  5:  V =  4.6161D-07     B =  1.9906D-07
     rms-error for type  6:  V =  1.2075D-07     B =  1.9430D-07
     rms-error for type  7:  V =  7.9751D-08     B =  5.9919D-07
     rms-error for type  8:  V =  3.7302D-07     B =  1.2849D-06
     iter. 101     average:  V =  4.6161D-07     B =  1.2849D-06

     execution time for last iteration        11.197 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 101 ERR 0.462E-06 0.128E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040617     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600195     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639650     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606721     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214152     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747162
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443508      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443506       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583626       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583623        23341.911     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665436        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665435        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898795        -6007.118     0.333
   1   2p3/2  1/2  -2   2      -3.96665434         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898796         6007.120    -0.333
   1   2p3/2  3/2  -2   1      -3.96665433         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309470     -1761354.896    -0.992
   2   1s1/2  1/2  -1   1    -355.63309470      1761354.896     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439227      -154129.449    -0.999
   2   2s1/2  1/2  -1   1     -38.14439210       154129.450     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716895       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716891        -8615.422    -0.333
   2   2p1/2 -1/2   1   6     -31.70016554       -45067.731     0.332
   2   2p3/2  1/2  -2   2     -31.27716886         8615.418     0.333
   2   2p1/2  1/2   1   2     -31.70016559        45067.735    -0.332
   2   2p3/2  3/2  -2   1     -31.27716882        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964426       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964377        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700269        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700252         -989.802    -0.333
   2   3p1/2 -1/2   1   5      -1.69516093        -5192.243     0.333
   2   3p3/2  1/2  -2   2      -1.64700236          989.785     0.333
   2   3p1/2  1/2   1   2      -1.69516109         5192.260    -0.333
   2   3p3/2  3/2  -2   2      -1.64700220         2969.379     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    -392.04061721     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061720      2023733.427     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615589      -180157.968    -0.998
   3   2s1/2  1/2  -1   2     -42.99615475       180157.975     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019581       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019551       -10092.035    -0.333
   3   2p1/2 -1/2   1   5     -36.12048658       -53013.393     0.332
   3   2p3/2  1/2  -2   2     -35.60019521        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.12048687        53013.421    -0.332
   3   2p3/2  3/2  -2   1     -35.60019491        30276.060     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163476       -25397.215    -1.000
   3   3s1/2  1/2  -1   2      -3.94163180        25397.213     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02359782        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359685        -1200.539    -0.333
   3   3p1/2 -1/2   1   5      -2.08507209        -6325.889     0.333
   3   3p3/2  1/2  -2   2      -2.02359589         1200.444     0.333
   3   3p1/2  1/2   1   2      -2.08507306         6325.985    -0.333
   3   3p3/2  3/2  -2   2      -2.02359492         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992812     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992810      2312160.523     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490370      -209109.583    -0.998
   4   2s1/2  1/2  -1   2     -48.05489968       209109.606     0.998
                                                      0.022    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956018       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955913       -11728.933    -0.333
   4   2p1/2 -1/2   1   5     -40.74315330       -61883.259     0.332
   4   2p3/2  1/2  -2   7     -40.10955808        11728.835     0.333
   4   2p1/2  1/2   1   2     -40.74315433        61883.353    -0.332
   4   2p3/2  3/2  -2   2     -40.10955702        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394578       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393629        29944.327     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38670835        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670527        -1428.681    -0.333
   4   3p1/2 -1/2   1   5      -2.46343693        -7564.199     0.333
   4   3p3/2  1/2  -2   3      -2.38670220         1428.391     0.333
   4   3p1/2  1/2   1   3      -2.46344002         7564.491    -0.333
   4   3p3/2  3/2  -2   3      -2.38669912         4285.606     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    -109.40094373      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094374       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066341       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066342        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152925        -3545.879    -1.000
   5   2p3/2 -1/2  -2   1      -3.97152925        -1181.960    -0.333
   5   2p1/2 -1/2   1   4      -4.00387120        -6008.545     0.333
   5   2p3/2  1/2  -2   1      -3.97152925         1181.960     0.333
   5   2p1/2  1/2   1   1      -4.00387120         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152926         3545.879     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000018

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63965038     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965037      1761354.422     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153322      -154129.159    -0.999
   6   2s1/2  1/2  -1   1     -38.15153320       154129.159     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424874       -25846.107    -0.998
   6   2p3/2 -1/2  -2   1     -31.28424873        -8615.369    -0.333
   6   2p1/2 -1/2   1   4     -31.70724234       -45067.459     0.332
   6   2p3/2  1/2  -2   1     -31.28424873         8615.369     0.333
   6   2p1/2  1/2   1   1     -31.70724235        45067.459    -0.332
   6   2p3/2  3/2  -2   1     -31.28424872        25846.107     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502290       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502282        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188095        -2971.605    -1.000
   6   3p3/2 -1/2  -2   2      -1.65188092         -990.535    -0.333
   6   3p1/2 -1/2   1   4      -1.70008480        -5196.046     0.333
   6   3p3/2  1/2  -2   2      -1.65188089          990.535     0.333
   6   3p1/2  1/2   1   2      -1.70008483         5196.046    -0.333
   6   3p3/2  3/2  -2   2      -1.65188085         2971.605     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:  0.00000037

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698714     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698714      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270332      -180158.009    -0.998
   7   2s1/2  1/2  -1   2     -43.00270372       180158.006     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60672132       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672143       -10092.002    -0.333
   7   2p1/2 -1/2   1   5     -36.12701204       -53013.341     0.332
   7   2p3/2  1/2  -2   2     -35.60672153        10092.012     0.333
   7   2p1/2  1/2   1   2     -36.12701194        53013.332    -0.332
   7   2p3/2  3/2  -2   1     -35.60672164        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700366       -25404.618    -1.000
   7   3s1/2  1/2  -1   2      -3.94700470        25404.619     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861563        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861596        -1201.074    -0.333
   7   3p1/2 -1/2   1   5      -2.09012931        -6329.010     0.333
   7   3p3/2  1/2  -2   2      -2.02861630         1201.107     0.333
   7   3p1/2  1/2   1   2      -2.09012897         6328.976    -0.333
   7   3p3/2  3/2  -2   2      -2.02861664         3603.271     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    -430.21415226     -2312161.255    -0.990
   8   1s1/2  1/2  -1   1    -430.21415230      2312161.253     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888826      -209109.954    -0.998
   8   2s1/2  1/2  -1   2     -48.05889507       209109.916     0.998
                                                     -0.038     0.000

   8   2p3/2 -3/2  -2   9     -40.11356192       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356370       -11728.828    -0.333
   8   2p1/2 -1/2   1   5     -40.74716240       -61883.531     0.332
   8   2p3/2  1/2  -2   6     -40.11356548        11728.994     0.333
   8   2p1/2  1/2   1   2     -40.74716066        61883.372    -0.332
   8   2p3/2  3/2  -2   2     -40.11356726        35186.730     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743595       -29948.311    -1.000
   8   3s1/2  1/2  -1   3      -4.49745190        29948.327     1.000
                                                      0.017    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999948        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000464        -1428.644    -0.333
   8   3p1/2 -1/2   1   5      -2.46676746        -7566.373     0.333
   8   3p3/2  1/2  -2   3      -2.39000981         1429.131     0.333
   8   3p1/2  1/2   1   3      -2.46676227         7565.882    -0.333
   8   3p3/2  3/2  -2   3      -2.39001497         4286.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.022
                                      (S)            -0.022
  *********************************************************


          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       -0.0317874628
                  INT       -0.0317874628     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000741
                  INT       -0.0000000741     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   0.9999999780
 IT   2  charge   DNS       -0.0376988057
                  INT       -0.0376988057     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000074
                  INT       -0.0000000074     RAT   0.9999999999
 IT   2  orbital  DNS       -0.0000000693
                  INT       -0.0000000693     RAT   0.9999999998
 IT   3  charge   DNS       -0.0169419903
                  INT       -0.0169419903     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000023893
                  INT       -0.0000023893     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000650
                  INT        0.0000000650     RAT   0.9999999998
 IT   4  charge   DNS        0.0039483797
                  INT        0.0039483797     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000046501
                  INT       -0.0000046501     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000401
                  INT        0.0000000401     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321088835
                  INT       -0.0321088835     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000488
                  INT       -0.0000000488     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000009
                  INT       -0.0000000009     RAT   1.0000000064
 IT   6  charge   DNS       -0.0432201150
                  INT       -0.0432201150     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000005209
                  INT       -0.0000005209     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000305
                  INT        0.0000000305     RAT   1.0000000002
 IT   7  charge   DNS       -0.0277929085
                  INT       -0.0277929085     RAT   1.0000000000
 IT   7  spin     DNS        0.0000008494
                  INT        0.0000008494     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000583
                  INT       -0.0000000583     RAT   0.9999999996
 IT   8  charge   DNS       -0.0068590662
                  INT       -0.0068590662     RAT   1.0000000000
 IT   8  spin     DNS        0.0000059554
                  INT        0.0000059554     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001405
                  INT       -0.0000001405     RAT   0.9999999995

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999589
 <SCF>:     TOTDOSEF    33.5475766478  TOTDOSEFX   33.5475766478

 <CHRDNS>:  TOTNOS       8.9999999589  DQ          -0.0000000411
 <CHRDNS>:  TOTDOS      33.5475766478  TOTDOSX     33.5475766478


 *******************************************************************************

 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    0.69790443


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.84360526 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6012   4.6030    0.0002  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48726407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27711824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.18007805 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4312   0.7971   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0002   0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0001   0.0002   0.00008 -0.00000     0.01 v+c   -0.01
 E_band         3.47446609 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134396 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232061660888     
 <SCF>:   QEL    21.908025109567689     
 <SCF>:   QEL    23.001413824377362     
 <SCF>:   QEL    24.081828921249031     
 <SCF>:   QEL    12.997751190960292     
 <SCF>:   QEL    21.920063345064261     
 <SCF>:   QEL    23.012570291714869     
 <SCF>:   QEL    24.093235516157641     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197   0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225   0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324   0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  3.1959D-07     B =  1.5779D-07
     rms-error for type  2:  V =  7.5708D-08     B =  2.5882D-07
     rms-error for type  3:  V =  1.3615D-07     B =  2.0708D-07
     rms-error for type  4:  V =  3.5573D-07     B =  7.0732D-07
     rms-error for type  5:  V =  3.4150D-07     B =  1.9360D-07
     rms-error for type  6:  V =  7.3465D-08     B =  1.8586D-07
     rms-error for type  7:  V =  1.1280D-07     B =  5.8296D-07
     rms-error for type  8:  V =  2.6081D-07     B =  1.2788D-06
     iter. 102     average:  V =  3.5573D-07     B =  1.2788D-06

     execution time for last iteration        11.199 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 102 ERR 0.356E-06 0.128E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040617     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600195     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209928     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639650     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214153     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747162
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443511      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443508       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583626       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583623        23341.911     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665436        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665435        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898795        -6007.119     0.333
   1   2p3/2  1/2  -2   2      -3.96665434         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898796         6007.120    -0.333
   1   2p3/2  3/2  -2   1      -3.96665433         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309479     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309479      1761354.896     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439229      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439214       154129.450     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716898       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716894        -8615.422    -0.333
   2   2p1/2 -1/2   1   6     -31.70016558       -45067.731     0.332
   2   2p3/2  1/2  -2   2     -31.27716890         8615.418     0.333
   2   2p1/2  1/2   1   2     -31.70016562        45067.735    -0.332
   2   2p3/2  3/2  -2   1     -31.27716886        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964423       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964379        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700265        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700251         -989.801    -0.333
   2   3p1/2 -1/2   1   5      -1.69516094        -5192.244     0.333
   2   3p3/2  1/2  -2   2      -1.64700237          989.786     0.333
   2   3p1/2  1/2   1   2      -1.69516108         5192.259    -0.333
   2   3p3/2  3/2  -2   2      -1.64700223         2969.379     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    -392.04061733     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061733      2023733.427     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615594      -180157.969    -0.998
   3   2s1/2  1/2  -1   2     -42.99615483       180157.975     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019586       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019557       -10092.034    -0.333
   3   2p1/2 -1/2   1   5     -36.12048666       -53013.394     0.332
   3   2p3/2  1/2  -2   2     -35.60019528        10092.006     0.333
   3   2p1/2  1/2   1   2     -36.12048694        53013.421    -0.332
   3   2p3/2  3/2  -2   1     -35.60019499        30276.060     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163471       -25397.215    -1.000
   3   3s1/2  1/2  -1   2      -3.94163185        25397.213     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02359777        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359684        -1200.538    -0.333
   3   3p1/2 -1/2   1   5      -2.08507211        -6325.890     0.333
   3   3p3/2  1/2  -2   2      -2.02359590         1200.445     0.333
   3   3p1/2  1/2   1   2      -2.08507304         6325.983    -0.333
   3   3p3/2  3/2  -2   2      -2.02359497         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992839     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992837      2312160.523     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490383      -209109.584    -0.998
   4   2s1/2  1/2  -1   2     -48.05489979       209109.606     0.998
                                                      0.023    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956032       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955927       -11728.933    -0.333
   4   2p1/2 -1/2   1   5     -40.74315344       -61883.259     0.332
   4   2p3/2  1/2  -2   7     -40.10955821        11728.834     0.333
   4   2p1/2  1/2   1   2     -40.74315447        61883.354    -0.332
   4   2p3/2  3/2  -2   2     -40.10955715        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394580       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393627        29944.328     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38670837        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670528        -1428.681    -0.333
   4   3p1/2 -1/2   1   5      -2.46343692        -7564.198     0.333
   4   3p3/2  1/2  -2   3      -2.38670219         1428.390     0.333
   4   3p1/2  1/2   1   3      -2.46344003         7564.492    -0.333
   4   3p3/2  3/2  -2   3      -2.38669910         4285.606     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    -109.40094374      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094375       345273.803     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76066339       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066342        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152923        -3545.879    -1.000
   5   2p3/2 -1/2  -2   1      -3.97152924        -1181.960    -0.333
   5   2p1/2 -1/2   1   4      -4.00387119        -6008.545     0.333
   5   2p3/2  1/2  -2   1      -3.97152925         1181.960     0.333
   5   2p1/2  1/2   1   1      -4.00387119         6008.545    -0.333
   5   2p3/2  3/2  -2   1      -3.97152925         3545.879     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:  0.00000016

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63965049     -1761354.422    -0.992
   6   1s1/2  1/2  -1   1    -355.63965048      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153324      -154129.159    -0.999
   6   2s1/2  1/2  -1   1     -38.15153325       154129.159     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28424877       -25846.107    -0.998
   6   2p3/2 -1/2  -2   1     -31.28424877        -8615.369    -0.333
   6   2p1/2 -1/2   1   4     -31.70724239       -45067.459     0.332
   6   2p3/2  1/2  -2   1     -31.28424877         8615.369     0.333
   6   2p1/2  1/2   1   1     -31.70724239        45067.459    -0.332
   6   2p3/2  3/2  -2   1     -31.28424877        25846.107     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502287       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502284        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188092        -2971.605    -1.000
   6   3p3/2 -1/2  -2   2      -1.65188090         -990.535    -0.333
   6   3p1/2 -1/2   1   4      -1.70008480        -5196.046     0.333
   6   3p3/2  1/2  -2   2      -1.65188089          990.535     0.333
   6   3p1/2  1/2   1   2      -1.70008481         5196.046    -0.333
   6   3p3/2  3/2  -2   2      -1.65188088         2971.605     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:  0.00000030

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698728     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698728      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270336      -180158.009    -0.998
   7   2s1/2  1/2  -1   2     -43.00270380       180158.006     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60672137       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672149       -10092.002    -0.333
   7   2p1/2 -1/2   1   5     -36.12701212       -53013.342     0.332
   7   2p3/2  1/2  -2   2     -35.60672161        10092.013     0.333
   7   2p1/2  1/2   1   2     -36.12701200        53013.331    -0.332
   7   2p3/2  3/2  -2   1     -35.60672172        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700360       -25404.618    -1.000
   7   3s1/2  1/2  -1   2      -3.94700475        25404.619     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861557        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861594        -1201.072    -0.333
   7   3p1/2 -1/2   1   5      -2.09012932        -6329.011     0.333
   7   3p3/2  1/2  -2   2      -2.02861632         1201.109     0.333
   7   3p1/2  1/2   1   2      -2.09012895         6328.974    -0.333
   7   3p3/2  3/2  -2   2      -2.02861669         3603.271     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    -430.21415255     -2312161.255    -0.990
   8   1s1/2  1/2  -1   1    -430.21415258      2312161.254     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888849      -209109.954    -0.998
   8   2s1/2  1/2  -1   2     -48.05889507       209109.917     0.998
                                                     -0.037     0.000

   8   2p3/2 -3/2  -2   9     -40.11356216       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356387       -11728.831    -0.333
   8   2p1/2 -1/2   1   5     -40.74716251       -61883.528     0.332
   8   2p3/2  1/2  -2   6     -40.11356559        11728.991     0.333
   8   2p1/2  1/2   1   2     -40.74716083        61883.375    -0.332
   8   2p3/2  3/2  -2   2     -40.11356731        35186.731     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743622       -29948.311    -1.000
   8   3s1/2  1/2  -1   3      -4.49745163        29948.327     1.000
                                                      0.016    -0.000

   8   3p3/2 -3/2  -2  14      -2.38999974        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000473        -1428.652    -0.333
   8   3p1/2 -1/2   1   5      -2.46676738        -7566.365     0.333
   8   3p3/2  1/2  -2   3      -2.39000972         1429.123     0.333
   8   3p1/2  1/2   1   3      -2.46676236         7565.891    -0.333
   8   3p3/2  3/2  -2   3      -2.39001471         4286.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.021
                                      (S)            -0.022
  *********************************************************


          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       -0.0317874627
                  INT       -0.0317874627     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000700
                  INT       -0.0000000700     RAT   0.9999999997
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   0.9999999912
 IT   2  charge   DNS       -0.0376988065
                  INT       -0.0376988065     RAT   1.0000000000
 IT   2  spin     DNS        0.0000000187
                  INT        0.0000000187     RAT   1.0000000005
 IT   2  orbital  DNS       -0.0000000673
                  INT       -0.0000000673     RAT   1.0000000000
 IT   3  charge   DNS       -0.0169419909
                  INT       -0.0169419909     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000023117
                  INT       -0.0000023117     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000640
                  INT        0.0000000640     RAT   1.0000000006
 IT   4  charge   DNS        0.0039483798
                  INT        0.0039483798     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000045858
                  INT       -0.0000045858     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000394
                  INT        0.0000000394     RAT   1.0000000008
 IT   5  charge   DNS       -0.0321088833
                  INT       -0.0321088833     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000453
                  INT       -0.0000000453     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000008
                  INT       -0.0000000008     RAT   0.9999999744
 IT   6  charge   DNS       -0.0432201155
                  INT       -0.0432201155     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000004914
                  INT       -0.0000004914     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000307
                  INT        0.0000000307     RAT   0.9999999989
 IT   7  charge   DNS       -0.0277929089
                  INT       -0.0277929089     RAT   1.0000000000
 IT   7  spin     DNS        0.0000008851
                  INT        0.0000008851     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000581
                  INT       -0.0000000581     RAT   0.9999999999
 IT   8  charge   DNS       -0.0068590659
                  INT       -0.0068590659     RAT   1.0000000000
 IT   8  spin     DNS        0.0000058055
                  INT        0.0000058055     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001366
                  INT       -0.0000001366     RAT   0.9999999993

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998920
 <SCF>:     TOTDOSEF    33.5475771585  TOTDOSEFX   33.5475771585

 <CHRDNS>:  TOTNOS       8.9999998920  DQ          -0.0000001080
 <CHRDNS>:  TOTDOS      33.5475771585  TOTDOSX     33.5475771585


 *******************************************************************************

 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    0.69790443


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329840 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481319 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.84360528 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6012   4.6030    0.0002  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48726408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27711824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.18007806 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4312   0.7971    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0002   0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0001   0.0002   0.00008 -0.00000     0.01 v+c   -0.01
 E_band         3.47446611 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134398 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232086113994     
 <SCF>:   QEL    21.908025118227190     
 <SCF>:   QEL    23.001413825219018     
 <SCF>:   QEL    24.081828904188392     
 <SCF>:   QEL    12.997751167385221     
 <SCF>:   QEL    21.920063347376789     
 <SCF>:   QEL    23.012570282841359     
 <SCF>:   QEL    24.093235521820745     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477  -0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141  -0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183   0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994   0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257  -0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  1.5019D-07     B =  1.5423D-07
     rms-error for type  2:  V =  8.3526D-08     B =  1.5987D-07
     rms-error for type  3:  V =  5.3313D-08     B =  1.8339D-07
     rms-error for type  4:  V =  9.9606D-08     B =  7.7222D-07
     rms-error for type  5:  V =  1.5937D-07     B =  1.9773D-07
     rms-error for type  6:  V =  1.1883D-07     B =  9.8891D-08
     rms-error for type  7:  V =  5.1398D-08     B =  4.7911D-07
     rms-error for type  8:  V =  1.0262D-07     B =  1.1688D-06
     iter. 103     average:  V =  1.5937D-07     B =  1.1688D-06

     execution time for last iteration        11.191 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 103 ERR 0.159E-06 0.117E-05 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.647

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.394435     2     2    core     -
          Al     1  13   2  s  1/2      -6.755836     2     4    core     -
          Al     1  13   2  p  1/2      -3.998988
          Al     1  13   2  p  3/2      -3.966654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700166
          Ti     2  22   2  p  3/2     -31.277169     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379644     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695161
          Ti     2  22   3  p  3/2      -1.647002     6    18    core     -

          V      3  23   1  s  1/2    -392.040617     2     2    core     -
          V      3  23   2  s  1/2     -42.996155     2     4    core     -
          V      3  23   2  p  1/2     -36.120487
          V      3  23   2  p  3/2     -35.600195     6    10    core     -
          V      3  23   3  s  1/2      -3.941633     2    12    core     -
          V      3  23   3  p  1/2      -2.085073
          V      3  23   3  p  3/2      -2.023596     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209929     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743154
          Cr     4  24   2  p  3/2     -40.109559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493941     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463438
          Cr     4  24   3  p  3/2      -2.386704     6    18    core     -

          Al     5  13   1  s  1/2    -109.400944     2     2    core     -
          Al     5  13   2  s  1/2      -6.760663     2     4    core     -
          Al     5  13   2  p  1/2      -4.003871
          Al     5  13   2  p  3/2      -3.971529     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639651     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707242
          Ti     6  22   2  p  3/2     -31.284249     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385023     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700085
          Ti     6  22   3  p  3/2      -1.651881     6    18    core     -

          V      7  23   1  s  1/2    -392.046987     2     2    core     -
          V      7  23   2  s  1/2     -43.002704     2     4    core     -
          V      7  23   2  p  1/2     -36.127012
          V      7  23   2  p  3/2     -35.606722     6    10    core     -
          V      7  23   3  s  1/2      -3.947004     2    12    core     -
          V      7  23   3  p  1/2      -2.090129
          V      7  23   3  p  3/2      -2.028616     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214153     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747162
          Cr     8  24   2  p  3/2     -40.113565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497444     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466765
          Cr     8  24   3  p  3/2      -2.390007     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39443512      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443509       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583626       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583623        23341.911     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665436        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665435        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898795        -6007.119     0.333
   1   2p3/2  1/2  -2   2      -3.96665434         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898796         6007.120    -0.333
   1   2p3/2  3/2  -2   1      -3.96665433         3545.029     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63309486     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309486      1761354.897     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439230      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439217       154129.450     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716900       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716896        -8615.422    -0.333
   2   2p1/2 -1/2   1   6     -31.70016561       -45067.731     0.332
   2   2p3/2  1/2  -2   2     -31.27716893         8615.418     0.333
   2   2p1/2  1/2   1   2     -31.70016565        45067.735    -0.332
   2   2p3/2  3/2  -2   1     -31.27716890        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964418       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964382        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700261        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700249         -989.799    -0.333
   2   3p1/2 -1/2   1   5      -1.69516095        -5192.245     0.333
   2   3p3/2  1/2  -2   6      -1.64700238          989.787     0.333
   2   3p1/2  1/2   1   2      -1.69516106         5192.257    -0.333
   2   3p3/2  3/2  -2   2      -1.64700226         2969.379     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    -392.04061745     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061744      2023733.428     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615595      -180157.969    -0.998
   3   2s1/2  1/2  -1   2     -42.99615493       180157.975     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019589       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019562       -10092.033    -0.333
   3   2p1/2 -1/2   1   5     -36.12048673       -53013.395     0.332
   3   2p3/2  1/2  -2   2     -35.60019536        10092.007     0.333
   3   2p1/2  1/2   1   2     -36.12048699        53013.420    -0.332
   3   2p3/2  3/2  -2   1     -35.60019509        30276.060     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163461       -25397.215    -1.000
   3   3s1/2  1/2  -1   2      -3.94163195        25397.214     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02359766        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359680        -1200.534    -0.333
   3   3p1/2 -1/2   1   5      -2.08507214        -6325.894     0.333
   3   3p3/2  1/2  -2   2      -2.02359593         1200.449     0.333
   3   3p1/2  1/2   1   2      -2.08507301         6325.980    -0.333
   3   3p3/2  3/2  -2   2      -2.02359507         3601.474     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20992863     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992861      2312160.523     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490396      -209109.584    -0.998
   4   2s1/2  1/2  -1   2     -48.05489986       209109.607     0.998
                                                      0.023    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956046       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955939       -11728.934    -0.333
   4   2p1/2 -1/2   1   5     -40.74315355       -61883.259     0.332
   4   2p3/2  1/2  -2   7     -40.10955832        11728.834     0.333
   4   2p1/2  1/2   1   2     -40.74315460        61883.354    -0.332
   4   2p3/2  3/2  -2   2     -40.10955725        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394585       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393621        29944.328     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38670842        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670530        -1428.683    -0.333
   4   3p1/2 -1/2   1   5      -2.46343690        -7564.196     0.333
   4   3p3/2  1/2  -2   3      -2.38670217         1428.388     0.333
   4   3p1/2  1/2   1   3      -2.46344005         7564.493    -0.333
   4   3p3/2  3/2  -2   3      -2.38669904         4285.606     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    -109.40094375      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094376       345273.803     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76066338       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066342        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152922        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152923        -1181.958    -0.333
   5   2p1/2 -1/2   1   6      -4.00387119        -6008.546     0.333
   5   2p3/2  1/2  -2   2      -3.97152924         1181.961     0.333
   5   2p1/2  1/2   1   2      -4.00387118         6008.544    -0.333
   5   2p3/2  3/2  -2   1      -3.97152925         3545.879     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    -355.63965059     -1761354.423    -0.992
   6   1s1/2  1/2  -1   1    -355.63965058      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153325      -154129.159    -0.999
   6   2s1/2  1/2  -1   1     -38.15153329       154129.159     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28424879       -25846.107    -0.998
   6   2p3/2 -1/2  -2   1     -31.28424880        -8615.369    -0.333
   6   2p1/2 -1/2   1   4     -31.70724243       -45067.459     0.332
   6   2p3/2  1/2  -2   1     -31.28424881         8615.369     0.333
   6   2p1/2  1/2   1   1     -31.70724242        45067.459    -0.332
   6   2p3/2  3/2  -2   1     -31.28424882        25846.107     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502282       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502287        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188087        -2971.605    -1.000
   6   3p3/2 -1/2  -2   2      -1.65188088         -990.535    -0.333
   6   3p1/2 -1/2   1   4      -1.70008481        -5196.046     0.333
   6   3p3/2  1/2  -2   2      -1.65188090          990.535     0.333
   6   3p1/2  1/2   1   2      -1.70008479         5196.046    -0.333
   6   3p3/2  3/2  -2   2      -1.65188091         2971.605     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:  0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04698741     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698741      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270338      -180158.009    -0.998
   7   2s1/2  1/2  -1   2     -43.00270388       180158.006     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60672142       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672155       -10092.001    -0.333
   7   2p1/2 -1/2   1   5     -36.12701219       -53013.343     0.332
   7   2p3/2  1/2  -2   2     -35.60672167        10092.014     0.333
   7   2p1/2  1/2   1   2     -36.12701206        53013.331    -0.332
   7   2p3/2  3/2  -2   1     -35.60672181        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700354       -25404.618    -1.000
   7   3s1/2  1/2  -1   2      -3.94700481        25404.619     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861551        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861592        -1201.070    -0.333
   7   3p1/2 -1/2   1   5      -2.09012934        -6329.013     0.333
   7   3p3/2  1/2  -2   2      -2.02861634         1201.111     0.333
   7   3p1/2  1/2   1   2      -2.09012892         6328.972    -0.333
   7   3p3/2  3/2  -2   2      -2.02861675         3603.271     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    -430.21415281     -2312161.255    -0.990
   8   1s1/2  1/2  -1   1    -430.21415285      2312161.254     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888877      -209109.953    -0.998
   8   2s1/2  1/2  -1   2     -48.05889501       209109.919     0.998
                                                     -0.035     0.000

   8   2p3/2 -3/2  -2   9     -40.11356241       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356404       -11728.835    -0.333
   8   2p1/2 -1/2   1   5     -40.74716260       -61883.524     0.332
   8   2p3/2  1/2  -2   6     -40.11356567        11728.987     0.333
   8   2p1/2  1/2   1   2     -40.74716100        61883.379    -0.332
   8   2p3/2  3/2  -2   2     -40.11356730        35186.731     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743662       -29948.311    -1.000
   8   3s1/2  1/2  -1   3      -4.49745123        29948.327     1.000
                                                      0.015    -0.000

   8   3p3/2 -3/2  -2  14      -2.39000013        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000486        -1428.664    -0.333
   8   3p1/2 -1/2   1   5      -2.46676724        -7566.353     0.333
   8   3p3/2  1/2  -2   3      -2.39000959         1429.110     0.333
   8   3p1/2  1/2   1   3      -2.46676249         7565.903    -0.333
   8   3p3/2  3/2  -2   3      -2.39001432         4286.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.020
                                      (S)            -0.020
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000001


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0317874628
                  INT       -0.0317874628     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000635
                  INT       -0.0000000635     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   0.9999999673
 IT   2  charge   DNS       -0.0376988066
                  INT       -0.0376988066     RAT   1.0000000000
 IT   2  spin     DNS        0.0000000546
                  INT        0.0000000546     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000000640
                  INT       -0.0000000640     RAT   0.9999999998
 IT   3  charge   DNS       -0.0169419915
                  INT       -0.0169419915     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000021828
                  INT       -0.0000021828     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000620
                  INT        0.0000000620     RAT   0.9999999998
 IT   4  charge   DNS        0.0039483796
                  INT        0.0039483796     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000044992
                  INT       -0.0000044992     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000382
                  INT        0.0000000382     RAT   1.0000000021
 IT   5  charge   DNS       -0.0321088833
                  INT       -0.0321088833     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000397
                  INT       -0.0000000397     RAT   1.0000000004
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000000644
 IT   6  charge   DNS       -0.0432201156
                  INT       -0.0432201156     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000004433
                  INT       -0.0000004433     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000311
                  INT        0.0000000311     RAT   0.9999999996
 IT   7  charge   DNS       -0.0277929089
                  INT       -0.0277929089     RAT   1.0000000000
 IT   7  spin     DNS        0.0000009360
                  INT        0.0000009360     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000574
                  INT       -0.0000000574     RAT   1.0000000000
 IT   8  charge   DNS       -0.0068590658
                  INT       -0.0068590658     RAT   1.0000000000
 IT   8  spin     DNS        0.0000055883
                  INT        0.0000055883     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001308
                  INT       -0.0000001308     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998579
 <SCF>:     TOTDOSEF    33.5475772540  TOTDOSEFX   33.5475772540

 <CHRDNS>:  TOTNOS       8.9999998579  DQ          -0.0000001421
 <CHRDNS>:  TOTDOS      33.5475772540  TOTDOSX     33.5475772540


 *******************************************************************************

 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    0.69790444


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   1.0492   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7453   1.5386    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7655   0.3372    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0603    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0823   2.9852    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329841 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2218   0.5610   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7675   0.6822   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.5625   2.5978   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4107   0.0670    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.9625   3.9080   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19481321 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6030   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6211   0.7461   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6836   3.5886   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3945   0.0638    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9170   5.0014   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.84360530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.6343   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5798   0.7836   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.6012   4.6030    0.0002  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3793   0.0609    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.7793   6.0818    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48726410 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   1.0460    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7201   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9120   0.3504   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3812   0.0612   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2316   2.9978   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27711825 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.5574    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.5837   0.7005    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.1374   2.5945    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4123   0.0676   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.3700   3.9201    0.0003  -0.0000  -0.00001  0.00000     0.00 v+c    0.00
 E_band         2.18007807 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5988    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4589   0.7622    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.2757   3.5870    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3957   0.0645   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.3651   5.0126    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82658163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6289    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4312   0.7971    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.7932   4.6056   -0.0001   0.0002   0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3800   0.0616   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8428   6.0932   -0.0001   0.0002   0.00008 -0.00000     0.01 v+c   -0.01
 E_band         3.47446613 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5476   9.0000             0.0000           -0.00000
 E_band         4.89134401 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.985232102270842     
 <SCF>:   QEL    21.908025130684553     
 <SCF>:   QEL    23.001413813636269     
 <SCF>:   QEL    24.081828894573835     
 <SCF>:   QEL    12.997751154131558     
 <SCF>:   QEL    21.920063344134881     
 <SCF>:   QEL    23.012570286726863     
 <SCF>:   QEL    24.093235523519414     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98523  -0.01477   0.00000    1  -0.00209   0.00146
       2   721  22  21.90803  -0.09197  -0.00000    1  -0.00209   0.00146
       3   721  23  23.00141   0.00141   0.00000    1  -0.00209   0.00146
       4   721  24  24.08183   0.08183  -0.00000    1  -0.00209   0.00146
       5   721  13  12.99775  -0.00225  -0.00000    2   0.00209  -0.00146
       6   721  22  21.92006  -0.07994  -0.00000    2   0.00209  -0.00146
       7   721  23  23.01257   0.01257   0.00000    2   0.00209  -0.00146
       8   721  24  24.09324   0.09324  -0.00000    2   0.00209  -0.00146

     total energy       -3090.29843320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750649
 *******************************************************************************

     rms-error for type  1:  V =  2.1824D-07     B =  1.6665D-07
     rms-error for type  2:  V =  2.0194D-07     B =  5.7320D-08
     rms-error for type  3:  V =  2.3769D-07     B =  8.2217D-08
     rms-error for type  4:  V =  7.8906D-08     B =  9.8120D-07
     rms-error for type  5:  V =  2.9372D-07     B =  2.1559D-07
     rms-error for type  6:  V =  1.1674D-07     B =  6.8547D-08
     rms-error for type  7:  V =  6.5184D-08     B =  3.5080D-07
     rms-error for type  8:  V =  4.0689D-08     B =  9.5745D-07
     iter. 104     average:  V =  2.9372D-07     B =  9.8120D-07

     execution time for last iteration        11.193 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 104 ERR 0.294E-06 0.981E-06 EF  0.69790  0.00000 D  33.548 M   0.0000  -0.0000
     ETOT      -3090.29843320    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       1246.313 sec
                         WALL      1246.683 sec

 *******************************************************************************
 *******************************************************************************

          program stopped regularly via STOP_REGULAR

