 

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


          programm execution  on    15/12/2025    at   15:10:13

          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  2.51619672016280  2.86113107459604
                    2  2.51619672016280  2.86113107459604


 *******************************************************************************
                                 <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   2.47609   2.51620    721   2.86113   0.020648233
           2    714   2.47609   2.51620    721   2.86113   0.020648233

          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 2.8611  1   4                     1    1   1
                                               1 Al     3 0.25
                                               2 Ti     4 0.25
                                               3 V      5 0.25
                                               4 Cr     6 0.25
     2   4   2     0    0    0 2.8611  1   4                     2    1   2
                                               5 Al     3 0.25
                                               6 Ti     4 0.25
                                               7 V      5 0.25
                                               8 Cr     6 0.25
   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   2.5162  2.8611   1  0.250   1
     2  Ti_1    4   4  18   1   2.5162  2.8611   1  0.250   1
     3  V_1     4   5  18   1   2.5162  2.8611   1  0.250   1
     4  Cr_1    4   6  18   1   2.5162  2.8611   1  0.250   1
     5  Al_2    4   3  10   2   2.5162  2.8611   1  0.250   2
     6  Ti_2    4   4  18   2   2.5162  2.8611   1  0.250   2
     7  V_2     4   5  18   2   2.5162  2.8611   1  0.250   2
     8  Cr_2    4   6  18   2   2.5162  2.8611   1  0.250   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_eta0.0.pot
  


 *******************************************************************************
                            parameters for SCF-cycle
 *******************************************************************************
          pot-file  :  AlTiVCr_eta0.0.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     :     -0.1174     -0.0691      0.0000
     type  2 Ti_1     :      0.1436      0.1919      0.0000
     type  3 V_1      :      0.0468      0.0951      0.0000
     type  4 Cr_1     :     -0.2661     -0.2178      0.6000
     type  5 Al_2     :     -0.1174     -0.0691      0.0000
     type  6 Ti_2     :      0.1436      0.1919      0.0000
     type  7 V_2      :      0.0468      0.0951      0.0000
     type  8 Cr_2     :     -0.2661     -0.2178      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  13.06912   0.06912  -0.00000    1   0.00000   0.00000
       2   721  22  21.80810  -0.19190  -0.00000    1   0.00000   0.00000
       3   721  23  22.90495  -0.09505   0.00000    1   0.00000   0.00000
       4   721  24  24.21783   0.21783   0.00000    1   0.00000   0.00000
       5   721  13  13.06912   0.06912  -0.00000    2   0.00000   0.00000
       6   721  22  21.80810  -0.19190  -0.00000    2   0.00000   0.00000
       7   721  23  22.90495  -0.09505   0.00000    2   0.00000   0.00000
       8   721  24  24.21783   0.21783   0.00000    2   0.00000   0.00000

 *******************************************************************************
          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  =  -1.700

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.253034     2     2    core     -
          Al     1  13   2  s  1/2      -6.607905     2     4    core     -
          Al     1  13   2  p  1/2      -3.853067
          Al     1  13   2  p  3/2      -3.820785     6    10    core     -

          Ti     2  22   1  s  1/2    -355.674752     2     2    core     -
          Ti     2  22   2  s  1/2     -38.168580     2     4    core     -
          Ti     2  22   2  p  1/2     -31.726105
          Ti     2  22   2  p  3/2     -31.303019     6    10    core     -
          Ti     2  22   3  s  1/2      -3.428988     2    12    core     -
          Ti     2  22   3  p  1/2      -1.747689
          Ti     2  22   3  p  3/2      -1.699878     6    18    core     -

          V      3  23   1  s  1/2    -392.024627     2     2    core     -
          V      3  23   2  s  1/2     -42.960395     2     4    core     -
          V      3  23   2  p  1/2     -36.086527
          V      3  23   2  p  3/2     -35.566143     6    10    core     -
          V      3  23   3  s  1/2      -3.948660     2    12    core     -
          V      3  23   3  p  1/2      -2.097080
          V      3  23   3  p  3/2      -2.036274     6    18    core     -

          Cr     4  24   1  s  1/2    -429.767633     2     2    core     -
          Cr     4  24   2  s  1/2     -47.555183     2     4    core     -
          Cr     4  24   2  p  1/2     -40.249044
          Cr     4  24   2  p  3/2     -39.615071     6    10    core     -
          Cr     4  24   3  s  1/2      -4.078871     2    12    core     -
          Cr     4  24   3  p  1/2      -2.062898
          Cr     4  24   3  p  3/2      -1.988316     6    18    core     -

          Al     5  13   1  s  1/2    -109.253034     2     2    core     -
          Al     5  13   2  s  1/2      -6.607905     2     4    core     -
          Al     5  13   2  p  1/2      -3.853067
          Al     5  13   2  p  3/2      -3.820785     6    10    core     -

          Ti     6  22   1  s  1/2    -355.674752     2     2    core     -
          Ti     6  22   2  s  1/2     -38.168580     2     4    core     -
          Ti     6  22   2  p  1/2     -31.726105
          Ti     6  22   2  p  3/2     -31.303019     6    10    core     -
          Ti     6  22   3  s  1/2      -3.428988     2    12    core     -
          Ti     6  22   3  p  1/2      -1.747689
          Ti     6  22   3  p  3/2      -1.699878     6    18    core     -

          V      7  23   1  s  1/2    -392.024627     2     2    core     -
          V      7  23   2  s  1/2     -42.960395     2     4    core     -
          V      7  23   2  p  1/2     -36.086527
          V      7  23   2  p  3/2     -35.566143     6    10    core     -
          V      7  23   3  s  1/2      -3.948660     2    12    core     -
          V      7  23   3  p  1/2      -2.097080
          V      7  23   3  p  3/2      -2.036274     6    18    core     -

          Cr     8  24   1  s  1/2    -429.767633     2     2    core     -
          Cr     8  24   2  s  1/2     -47.555183     2     4    core     -
          Cr     8  24   2  p  1/2     -40.249044
          Cr     8  24   2  p  3/2     -39.615071     6    10    core     -
          Cr     8  24   3  s  1/2      -4.078871     2    12    core     -
          Cr     8  24   3  p  1/2      -2.062898
          Cr     8  24   3  p  3/2      -1.988316     6    18    core     -



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



 *******************************************************************************
          Fermi energy fixed by <SCFINITPOT>
          EFERMI =   0.741782 Ry    using DOS
          DOS written to file  AlTiVCr_eta0.0_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    -109.25303405      -345264.421    -0.997
   1   1s1/2  1/2  -1   1    -109.25303405       345264.421     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.60790521       -23313.960    -1.000
   1   2s1/2  1/2  -1   1      -6.60790521        23313.960     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  19      -3.82078510        -3539.211    -1.000
   1   2p3/2 -1/2  -2   1      -3.82078510        -1179.737    -0.333
   1   2p1/2 -1/2   1   4      -3.85306716        -5997.500     0.333
   1   2p3/2  1/2  -2   1      -3.82078510         1179.737     0.333
   1   2p1/2  1/2   1   1      -3.85306716         5997.500    -0.333
   1   2p3/2  3/2  -2   1      -3.82078510         3539.211     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -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    -355.67475219     -1761376.233    -0.992
   2   1s1/2  1/2  -1   1    -355.67475219      1761376.233     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.16858007      -154138.002    -0.999
   2   2s1/2  1/2  -1   1     -38.16858007       154138.002     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.30301889       -25850.731    -0.998
   2   2p3/2 -1/2  -2   1     -31.30301889        -8616.910    -0.333
   2   2p1/2 -1/2   1   4     -31.72610526       -45075.717     0.332
   2   2p3/2  1/2  -2   1     -31.30301889         8616.910     0.333
   2   2p1/2  1/2   1   1     -31.72610526        45075.717    -0.332
   2   2p3/2  3/2  -2   1     -31.30301889        25850.731     0.998
                                                     -0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.42898806       -21131.628    -1.000
   2   3s1/2  1/2  -1   1      -3.42898806        21131.628     1.000
                                                      0.000    -0.000

   2   3p3/2 -3/2  -2  13      -1.69987761        -2947.854    -1.000
   2   3p3/2 -1/2  -2   1      -1.69987761         -982.618    -0.333
   2   3p1/2 -1/2   1   4      -1.74768896        -5155.186     0.333
   2   3p3/2  1/2  -2   1      -1.69987761          982.618     0.333
   2   3p1/2  1/2   1   1      -1.74768896         5155.186    -0.333
   2   3p3/2  3/2  -2   1      -1.69987761         2947.854     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    -392.02462699     -2023761.319    -0.991
   3   1s1/2  1/2  -1   1    -392.02462699      2023761.319     0.991
                                                      0.000     0.000

   3   2s1/2 -1/2  -1   7     -42.96039507      -180159.553    -0.998
   3   2s1/2  1/2  -1   1     -42.96039507       180159.553     0.998
                                                      0.000    -0.000

   3   2p3/2 -3/2  -2   9     -35.56614314       -30280.214    -0.998
   3   2p3/2 -1/2  -2   1     -35.56614314       -10093.405    -0.333
   3   2p1/2 -1/2   1   4     -36.08652703       -53021.022     0.332
   3   2p3/2  1/2  -2   1     -35.56614314        10093.405     0.333
   3   2p1/2  1/2   1   1     -36.08652703        53021.022    -0.332
   3   2p3/2  3/2  -2   1     -35.56614314        30280.214     0.998
                                                     -0.000     0.000

   3   3s1/2 -1/2  -1  10      -3.94866005       -25218.885    -1.000
   3   3s1/2  1/2  -1   1      -3.94866005        25218.885     1.000
                                                      0.000    -0.000

   3   3p3/2 -3/2  -2  14      -2.03627380        -3562.518    -1.000
   3   3p3/2 -1/2  -2   1      -2.03627380        -1187.506    -0.333
   3   3p1/2 -1/2   1   4      -2.09707975        -6258.932     0.333
   3   3p3/2  1/2  -2   1      -2.03627380         1187.506     0.333
   3   3p1/2  1/2   1   1      -2.09707975         6258.932    -0.333
   3   3p3/2  3/2  -2   1      -2.03627380         3562.518     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    -429.76750302     -2312263.191    -0.990
   4   1s1/2  1/2  -1   2    -429.76776379      2312259.878     0.990
                                                     -3.314     0.000

   4   2s1/2 -1/2  -1   7     -47.54699207      -209199.980    -0.998
   4   2s1/2  1/2  -1   3     -47.56337599       209110.630     0.998
                                                    -89.351     0.000

   4   2p3/2 -3/2  -2   9     -39.60861376       -35211.664    -0.998
   4   2p3/2 -1/2  -2   4     -39.61286225       -11540.218    -0.350
   4   2p1/2 -1/2   1   5     -40.25120846       -62101.434     0.349
   4   2p3/2  1/2  -2   3     -39.61716672        11941.191     0.315
   4   2p1/2  1/2   1   3     -40.24699663        61715.800    -0.314
   4   2p3/2  3/2  -2   3     -39.62152947        35196.553     0.998
                                                      0.228     0.000

   4   3s1/2 -1/2  -1  11      -4.05947543       -29423.219    -1.000
   4   3s1/2  1/2  -1   3      -4.09826760        29458.361     1.000
                                                     35.142    -0.000

   4   3p3/2 -3/2  -2  15      -1.96944629        -4162.613    -1.000
   4   3p3/2 -1/2  -2   4      -1.97852361        -1139.920    -0.665
   4   3p1/2 -1/2   1   5      -2.07271997        -7614.352     0.665
   4   3p3/2  1/2  -2   4      -1.98984663         2403.731    -0.181
   4   3p1/2  1/2   1   4      -2.06134367         6342.351     0.181
   4   3p3/2  3/2  -2   3      -2.00718822         4170.884     1.000
                                                      0.080    -0.000

  ---------------------------------------------------------
                                                    -57.214
                                      (S)           -57.522
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00005861

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.25303405      -345264.421    -0.997
   5   1s1/2  1/2  -1   1    -109.25303405       345264.421     0.997
                                                     -0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.60790521       -23313.960    -1.000
   5   2s1/2  1/2  -1   1      -6.60790521        23313.960     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  19      -3.82078510        -3539.211    -1.000
   5   2p3/2 -1/2  -2   1      -3.82078510        -1179.737    -0.333
   5   2p1/2 -1/2   1   4      -3.85306716        -5997.500     0.333
   5   2p3/2  1/2  -2   1      -3.82078510         1179.737     0.333
   5   2p1/2  1/2   1   1      -3.85306716         5997.500    -0.333
   5   2p3/2  3/2  -2   1      -3.82078510         3539.211     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    -355.67475219     -1761376.233    -0.992
   6   1s1/2  1/2  -1   1    -355.67475219      1761376.233     0.992
                                                     -0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16858007      -154138.002    -0.999
   6   2s1/2  1/2  -1   1     -38.16858007       154138.002     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.30301889       -25850.731    -0.998
   6   2p3/2 -1/2  -2   1     -31.30301889        -8616.910    -0.333
   6   2p1/2 -1/2   1   4     -31.72610526       -45075.717     0.332
   6   2p3/2  1/2  -2   1     -31.30301889         8616.910     0.333
   6   2p1/2  1/2   1   1     -31.72610526        45075.717    -0.332
   6   2p3/2  3/2  -2   1     -31.30301889        25850.731     0.998
                                                     -0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.42898806       -21131.628    -1.000
   6   3s1/2  1/2  -1   1      -3.42898806        21131.628     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  13      -1.69987761        -2947.854    -1.000
   6   3p3/2 -1/2  -2   1      -1.69987761         -982.618    -0.333
   6   3p1/2 -1/2   1   4      -1.74768896        -5155.186     0.333
   6   3p3/2  1/2  -2   1      -1.69987761          982.618     0.333
   6   3p1/2  1/2   1   1      -1.74768896         5155.186    -0.333
   6   3p3/2  3/2  -2   1      -1.69987761         2947.854     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    -392.02462699     -2023761.319    -0.991
   7   1s1/2  1/2  -1   1    -392.02462699      2023761.319     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -42.96039507      -180159.553    -0.998
   7   2s1/2  1/2  -1   1     -42.96039507       180159.553     0.998
                                                      0.000    -0.000

   7   2p3/2 -3/2  -2   9     -35.56614314       -30280.214    -0.998
   7   2p3/2 -1/2  -2   1     -35.56614314       -10093.405    -0.333
   7   2p1/2 -1/2   1   4     -36.08652703       -53021.022     0.332
   7   2p3/2  1/2  -2   1     -35.56614314        10093.405     0.333
   7   2p1/2  1/2   1   1     -36.08652703        53021.022    -0.332
   7   2p3/2  3/2  -2   1     -35.56614314        30280.214     0.998
                                                     -0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94866005       -25218.885    -1.000
   7   3s1/2  1/2  -1   1      -3.94866005        25218.885     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.03627380        -3562.518    -1.000
   7   3p3/2 -1/2  -2   1      -2.03627380        -1187.506    -0.333
   7   3p1/2 -1/2   1   4      -2.09707975        -6258.932     0.333
   7   3p3/2  1/2  -2   1      -2.03627380         1187.506     0.333
   7   3p1/2  1/2   1   1      -2.09707975         6258.932    -0.333
   7   3p3/2  3/2  -2   1      -2.03627380         3562.518     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    -429.76750302     -2312263.191    -0.990
   8   1s1/2  1/2  -1   2    -429.76776379      2312259.878     0.990
                                                     -3.314     0.000

   8   2s1/2 -1/2  -1   7     -47.54699207      -209199.980    -0.998
   8   2s1/2  1/2  -1   3     -47.56337599       209110.630     0.998
                                                    -89.351     0.000

   8   2p3/2 -3/2  -2   9     -39.60861376       -35211.664    -0.998
   8   2p3/2 -1/2  -2   4     -39.61286225       -11540.218    -0.350
   8   2p1/2 -1/2   1   5     -40.25120846       -62101.434     0.349
   8   2p3/2  1/2  -2   3     -39.61716672        11941.191     0.315
   8   2p1/2  1/2   1   3     -40.24699663        61715.800    -0.314
   8   2p3/2  3/2  -2   3     -39.62152947        35196.553     0.998
                                                      0.228     0.000

   8   3s1/2 -1/2  -1  11      -4.05947543       -29423.219    -1.000
   8   3s1/2  1/2  -1   3      -4.09826760        29458.361     1.000
                                                     35.142    -0.000

   8   3p3/2 -3/2  -2  15      -1.96944629        -4162.613    -1.000
   8   3p3/2 -1/2  -2   4      -1.97852361        -1139.920    -0.665
   8   3p1/2 -1/2   1   5      -2.07271997        -7614.352     0.665
   8   3p3/2  1/2  -2   4      -1.98984663         2403.731    -0.181
   8   3p1/2  1/2   1   4      -2.06134367         6342.351     0.181
   8   3p3/2  3/2  -2   3      -2.00718822         4170.884     1.000
                                                      0.080    -0.000

  ---------------------------------------------------------
                                                    -57.214
                                      (S)           -57.522
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00005861


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0370682894
                  INT       -0.0370682894     RAT   1.0000000000
 IT   1  spin     DNS        0.0000376610
                  INT        0.0000376610     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004413
                  INT        0.0000004413     RAT   1.0000000000
 IT   2  charge   DNS       -0.0273760419
                  INT       -0.0273760419     RAT   1.0000000000
 IT   2  spin     DNS        0.0003409973
                  INT        0.0003409973     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000321084
                  INT        0.0000321084     RAT   1.0000000000
 IT   3  charge   DNS       -0.0172386849
                  INT       -0.0172386849     RAT   1.0000000000
 IT   3  spin     DNS        0.0001140554
                  INT        0.0001140554     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000401031
                  INT        0.0000401031     RAT   1.0000000000
 IT   4  charge   DNS       -0.0711931450
                  INT       -0.0711931450     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012706467
                  INT       -0.0012706467     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000072280
                  INT        0.0000072280     RAT   1.0000000000
 IT   5  charge   DNS       -0.0370682894
                  INT       -0.0370682894     RAT   1.0000000000
 IT   5  spin     DNS        0.0000376610
                  INT        0.0000376610     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004413
                  INT        0.0000004413     RAT   1.0000000001
 IT   6  charge   DNS       -0.0273760419
                  INT       -0.0273760419     RAT   1.0000000000
 IT   6  spin     DNS        0.0003409973
                  INT        0.0003409973     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000321084
                  INT        0.0000321084     RAT   1.0000000000
 IT   7  charge   DNS       -0.0172386849
                  INT       -0.0172386849     RAT   1.0000000000
 IT   7  spin     DNS        0.0001140554
                  INT        0.0001140554     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000401031
                  INT        0.0000401031     RAT   1.0000000000
 IT   8  charge   DNS       -0.0711931450
                  INT       -0.0711931450     RAT   1.0000000000
 IT   8  spin     DNS       -0.0012706467
                  INT       -0.0012706467     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000072280
                  INT        0.0000072280     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.7938899102
 <SCF>:     TOTDOSEF    23.6768491467  TOTDOSEFX   23.6768491467

 <CHRDNS>:  TOTNOS       8.7938899102  DQ          -0.2061100898
 <CHRDNS>:  TOTDOS      23.6768491467  TOTDOSX     23.6768491467


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.20611009 els.
 E_F CORRECTION      0.00870513
 NEW FERMI ENERGY    0.75048664


  33 E= 0.7505 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2538   1.0100   -0.0037  -0.0009   0.00000  0.00000    -2.92 s     -0.00
  p    1.6389   1.4752   -0.0295   0.0020  -0.00002  0.00001    -0.01 ns    -0.00
  d    1.5590   0.3709    0.0071   0.0020   0.00016  0.00001    -0.02 cor   -0.00
  f    0.3005   0.0685    0.0005   0.0003   0.00007  0.00000   -0.00
 sum   3.7522   2.9247   -0.0256   0.0035   0.00022  0.00003    -2.96 v+c   -2.96
 E_band         1.36650433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7505 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2234   0.6251   -0.0040  -0.0000   0.00000  0.00000    -0.89 s     -0.00
  p    1.7252   0.8395   -0.0227   0.0032   0.00026  0.00001    -0.01 ns    -0.00
  d   14.6564   4.4730   -0.1208   0.0004  -0.00047  0.00019     0.03 cor   -0.00
  f    0.3559   0.0825    0.0005   0.0004   0.00009  0.00001   -0.01
 sum  16.9609   6.0200   -0.1469   0.0040  -0.00012  0.00021    -0.88 v+c   -0.88
 E_band         3.52160582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7505 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2260   0.6640   -0.0040  -0.0001   0.00000  0.00000    -1.50 s      0.00
  p    1.6853   0.8967   -0.0240   0.0031   0.00022  0.00001    -0.01 ns    -0.00
  d   16.9726   5.2204   -0.1573  -0.0037  -0.00384  0.00024     0.07 cor   -0.00
  f    0.3386   0.0782    0.0005   0.0004   0.00008  0.00000   -0.01
 sum  19.2226   6.8593   -0.1847  -0.0002  -0.00354  0.00026    -1.45 v+c   -1.45
 E_band         4.03556371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7505 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2709   0.5430   -0.0064   0.0056   0.00000 -0.00000    28.72 s    -57.52
  p    1.8751   0.6784   -0.0203   0.0111   0.00055 -0.00005    -0.18 ns     0.31
  d    4.9861   0.9090    0.3694   0.0565  -0.01127 -0.00088    -0.44 cor  -57.21
  f    0.2859   0.0656    0.0015   0.0006   0.00006  0.00001   -0.01
 sum   7.4180   2.1960    0.3442   0.0739  -0.01066 -0.00093    28.09 v+c  -29.12
 E_band         1.25413121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7505 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2538   1.0100   -0.0037  -0.0009   0.00000  0.00000    -2.92 s     -0.00
  p    1.6389   1.4752   -0.0295   0.0020  -0.00002  0.00001    -0.01 ns    -0.00
  d    1.5590   0.3709    0.0071   0.0020   0.00016  0.00001    -0.02 cor   -0.00
  f    0.3005   0.0685    0.0005   0.0003   0.00007  0.00000   -0.00
 sum   3.7522   2.9247   -0.0256   0.0035   0.00022  0.00003    -2.96 v+c   -2.96
 E_band         1.36650433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7505 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2234   0.6251   -0.0040  -0.0000   0.00000  0.00000    -0.89 s     -0.00
  p    1.7252   0.8395   -0.0227   0.0032   0.00026  0.00001    -0.01 ns    -0.00
  d   14.6564   4.4730   -0.1208   0.0004  -0.00047  0.00019     0.03 cor   -0.00
  f    0.3559   0.0825    0.0005   0.0004   0.00009  0.00001   -0.01
 sum  16.9609   6.0200   -0.1469   0.0040  -0.00012  0.00021    -0.88 v+c   -0.88
 E_band         3.52160582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7505 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2260   0.6640   -0.0040  -0.0001   0.00000  0.00000    -1.50 s      0.00
  p    1.6853   0.8967   -0.0240   0.0031   0.00022  0.00001    -0.01 ns    -0.00
  d   16.9726   5.2204   -0.1573  -0.0037  -0.00384  0.00024     0.07 cor   -0.00
  f    0.3386   0.0782    0.0005   0.0004   0.00008  0.00000   -0.01
 sum  19.2226   6.8593   -0.1847  -0.0002  -0.00354  0.00026    -1.45 v+c   -1.45
 E_band         4.03556371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7505 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2709   0.5430   -0.0064   0.0056   0.00000 -0.00000    28.72 s    -57.52
  p    1.8751   0.6784   -0.0203   0.0111   0.00055 -0.00005    -0.18 ns     0.31
  d    4.9861   0.9090    0.3694   0.0565  -0.01127 -0.00088    -0.44 cor  -57.21
  f    0.2859   0.0656    0.0015   0.0006   0.00006  0.00001   -0.01
 sum   7.4180   2.1960    0.3442   0.0739  -0.01066 -0.00093    28.09 v+c  -29.12
 E_band         1.25413121 [Ry]
 -------------------------------------------------------------------------------
 TOT  23.6768   9.0000             0.0406           -0.00022
 E_band         5.08890253 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.924699204048290     
 <SCF>:   QEL    24.020032062864850     
 <SCF>:   QEL    24.859256610234524     
 <SCF>:   QEL    20.196012122852348     
 <SCF>:   QEL    12.924699204048283     
 <SCF>:   QEL    24.020032062864846     
 <SCF>:   QEL    24.859256610234521     
 <SCF>:   QEL    20.196012122852338     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.92470  -0.07530  -0.00000    1   0.00000  -0.00000
       2   721  22  24.02003   2.02003   0.00000    1   0.00000  -0.00000
       3   721  23  24.85926   1.85926   0.00000    1   0.00000  -0.00000
       4   721  24  20.19601  -3.80399   0.00000    1   0.00000  -0.00000
       5   721  13  12.92470  -0.07530  -0.00000    2   0.00000  -0.00000
       6   721  22  24.02003   2.02003   0.00000    2   0.00000  -0.00000
       7   721  23  24.85926   1.85926   0.00000    2   0.00000  -0.00000
       8   721  24  20.19601  -3.80399   0.00000    2   0.00000  -0.00000

     total energy       -3082.66098676

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.758205
 *******************************************************************************

     rms-error for type  1:  V =  1.4612D+00     B =  3.8471D-03
     rms-error for type  2:  V =  2.5888D+01     B =  4.2558D-03
     rms-error for type  3:  V =  2.2956D+01     B =  3.7816D-03
     rms-error for type  4:  V =  4.7974D+01     B =  6.7307D-02
     rms-error for type  5:  V =  1.4612D+00     B =  3.8471D-03
     rms-error for type  6:  V =  2.5888D+01     B =  4.2558D-03
     rms-error for type  7:  V =  2.2956D+01     B =  3.7816D-03
     rms-error for type  8:  V =  4.7974D+01     B =  6.7307D-02
     iter.   1     average:  V =  4.7974D+01     B =  6.7307D-02

     execution time for last iteration        11.716 sec


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


 *******************************************************************************
   1 ERR 0.480E+02 0.673E-01 EF  0.75049  0.00871 D  23.677 M   0.0406  -0.0002
     ETOT      -3082.66098676    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.560

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.267109     2     2    core     -
          Al     1  13   2  s  1/2      -6.620587     2     4    core     -
          Al     1  13   2  p  1/2      -3.865751
          Al     1  13   2  p  3/2      -3.833460     6    10    core     -

          Ti     2  22   1  s  1/2    -355.499043     2     2    core     -
          Ti     2  22   2  s  1/2     -37.996967     2     4    core     -
          Ti     2  22   2  p  1/2     -31.553714
          Ti     2  22   2  p  3/2     -31.130690     6    10    core     -
          Ti     2  22   3  s  1/2      -3.285173     2    12    core     -
          Ti     2  22   3  p  1/2      -1.607775
          Ti     2  22   3  p  3/2      -1.560393     6    18    core     -

          V      3  23   1  s  1/2    -391.864042     2     2    core     -
          V      3  23   2  s  1/2     -42.803463     2     4    core     -
          V      3  23   2  p  1/2     -35.928857
          V      3  23   2  p  3/2     -35.408534     6    10    core     -
          V      3  23   3  s  1/2      -3.816809     2    12    core     -
          V      3  23   3  p  1/2      -1.968211
          V      3  23   3  p  3/2      -1.907808     6    18    core     -

          Cr     4  24   1  s  1/2    -430.189819     2     2    core     -
          Cr     4  24   2  s  1/2     -47.968657     2     4    core     -
          Cr     4  24   2  p  1/2     -40.664725
          Cr     4  24   2  p  3/2     -40.030553     6    10    core     -
          Cr     4  24   3  s  1/2      -4.408712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.384310
          Cr     4  24   3  p  3/2      -2.308345     6    18    core     -

          Al     5  13   1  s  1/2    -109.267109     2     2    core     -
          Al     5  13   2  s  1/2      -6.620587     2     4    core     -
          Al     5  13   2  p  1/2      -3.865751
          Al     5  13   2  p  3/2      -3.833460     6    10    core     -

          Ti     6  22   1  s  1/2    -355.499043     2     2    core     -
          Ti     6  22   2  s  1/2     -37.996967     2     4    core     -
          Ti     6  22   2  p  1/2     -31.553714
          Ti     6  22   2  p  3/2     -31.130690     6    10    core     -
          Ti     6  22   3  s  1/2      -3.285173     2    12    core     -
          Ti     6  22   3  p  1/2      -1.607775
          Ti     6  22   3  p  3/2      -1.560393     6    18    core     -

          V      7  23   1  s  1/2    -391.864042     2     2    core     -
          V      7  23   2  s  1/2     -42.803463     2     4    core     -
          V      7  23   2  p  1/2     -35.928857
          V      7  23   2  p  3/2     -35.408534     6    10    core     -
          V      7  23   3  s  1/2      -3.816809     2    12    core     -
          V      7  23   3  p  1/2      -1.968211
          V      7  23   3  p  3/2      -1.907808     6    18    core     -

          Cr     8  24   1  s  1/2    -430.189819     2     2    core     -
          Cr     8  24   2  s  1/2     -47.968657     2     4    core     -
          Cr     8  24   2  p  1/2     -40.664725
          Cr     8  24   2  p  3/2     -40.030553     6    10    core     -
          Cr     8  24   3  s  1/2      -4.408712     2    12    core     -
          Cr     8  24   3  p  1/2      -2.384310
          Cr     8  24   3  p  3/2      -2.308345     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.26710953      -345265.777    -0.997
   1   1s1/2  1/2  -1   1    -109.26710926       345265.773     0.997
                                                     -0.004     0.000

   1   2s1/2 -1/2  -1  12      -6.62058735       -23318.206    -1.000
   1   2s1/2  1/2  -1   2      -6.62058727        23318.205     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  19      -3.83346000        -3540.169    -1.000
   1   2p3/2 -1/2  -2   3      -3.83346002        -1180.054    -0.333
   1   2p1/2 -1/2   1   6      -3.86575125        -5999.106     0.333
   1   2p3/2  1/2  -2   6      -3.83346004         1180.058     0.333
   1   2p1/2  1/2   1   2      -3.86575123         5999.102    -0.333
   1   2p3/2  3/2  -2   1      -3.83346006         3540.169     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    -355.49904197     -1761374.467    -0.992
   2   1s1/2  1/2  -1   2    -355.49904333      1761374.460     0.992
                                                     -0.007     0.000

   2   2s1/2 -1/2  -1   8     -37.99696740      -154117.638    -0.999
   2   2s1/2  1/2  -1   2     -37.99696649       154117.650     0.999
                                                      0.012    -0.000

   2   2p3/2 -3/2  -2  10     -31.13068975       -25847.127    -0.998
   2   2p3/2 -1/2  -2   3     -31.13068971        -8615.711    -0.333
   2   2p1/2 -1/2   1   6     -31.55371398       -45069.589     0.332
   2   2p3/2  1/2  -2   2     -31.13068967         8615.707     0.333
   2   2p1/2  1/2   1   2     -31.55371401        45069.590    -0.332
   2   2p3/2  3/2  -2   1     -31.13068963        25847.129     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28517349       -21029.481    -1.000
   2   3s1/2  1/2  -1   2      -3.28517190        21029.474     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.56039367        -2922.959    -1.000
   2   3p3/2 -1/2  -2   3      -1.56039338         -974.334    -0.333
   2   3p1/2 -1/2   1   5      -1.60777453        -5112.769     0.333
   2   3p3/2  1/2  -2   2      -1.56039309          974.304     0.333
   2   3p1/2  1/2   1   2      -1.60777484         5112.802    -0.333
   2   3p3/2  3/2  -2   2      -1.56039281         2922.956     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: -0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.86404196     -2023759.883    -0.991
   3   1s1/2  1/2  -1   1    -391.86404286      2023759.878     0.991
                                                     -0.005     0.000

   3   2s1/2 -1/2  -1   7     -42.80346618      -180140.072    -0.998
   3   2s1/2  1/2  -1   2     -42.80345972       180140.111     0.998
                                                      0.039    -0.000

   3   2p3/2 -3/2  -2   9     -35.40853621       -30276.822    -0.998
   3   2p3/2 -1/2  -2   3     -35.40853466       -10092.351    -0.333
   3   2p1/2 -1/2   1   5     -35.92885584       -53015.177     0.332
   3   2p3/2  1/2  -2   2     -35.40853310        10092.199     0.333
   3   2p1/2  1/2   1   2     -35.92885736        53015.322    -0.332
   3   2p3/2  3/2  -2   2     -35.40853154        30276.829     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.81681655       -25123.111    -1.000
   3   3s1/2  1/2  -1   3      -3.81680153        25123.092     1.000
                                                     -0.019     0.000

   3   3p3/2 -3/2  -2  14      -1.90781462        -3539.746    -1.000
   3   3p3/2 -1/2  -2   3      -1.90780995        -1180.146    -0.333
   3   3p1/2 -1/2   1   5      -1.96820830        -6219.786     0.333
   3   3p3/2  1/2  -2   3      -1.90780527         1179.683     0.333
   3   3p1/2  1/2   1   3      -1.96821301         6220.254    -0.333
   3   3p3/2  3/2  -2   3      -1.90780060         3539.740     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          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    -430.18969864     -2312262.917    -0.990
   4   1s1/2  1/2  -1   2    -430.18993929      2312259.779     0.990
                                                     -3.138     0.000

   4   2s1/2 -1/2  -1   7     -47.96084735      -209263.512    -0.998
   4   2s1/2  1/2  -1   3     -47.97646777       209178.245     0.998
                                                    -85.266     0.000

   4   2p3/2 -3/2  -2   9     -40.02439954       -35221.953    -0.998
   4   2p3/2 -1/2  -2   4     -40.02845095       -11552.638    -0.350
   4   2p1/2 -1/2   1   5     -40.66678461       -62110.979     0.348
   4   2p3/2  1/2  -2   3     -40.03255324        11934.757     0.315
   4   2p1/2  1/2   1   3     -40.66277072        61743.494    -0.314
   4   2p3/2  3/2  -2   3     -40.03670838        35207.537     0.998
                                                      0.218     0.000

   4   3s1/2 -1/2  -1  10      -4.39016583       -29750.923    -1.000
   4   3s1/2  1/2  -1   3      -4.42725817        29783.759     1.000
                                                     32.835    -0.000

   4   3p3/2 -3/2  -2  13      -2.29026273        -4238.659    -1.000
   4   3p3/2 -1/2  -2   4      -2.29912141        -1161.650    -0.652
   4   3p1/2 -1/2   1   5      -2.39356013        -7747.323     0.651
   4   3p3/2  1/2  -2   4      -2.31009472         2367.381    -0.151
   4   3p1/2  1/2   1   4      -2.38253832         6534.104     0.151
   4   3p3/2  3/2  -2   3      -2.32642977         4246.197     1.000
                                                      0.049    -0.000

  ---------------------------------------------------------
                                                    -55.303
                                      (S)           -55.569
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004321

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.26710953      -345265.777    -0.997
   5   1s1/2  1/2  -1   1    -109.26710926       345265.773     0.997
                                                     -0.004     0.000

   5   2s1/2 -1/2  -1  12      -6.62058735       -23318.206    -1.000
   5   2s1/2  1/2  -1   2      -6.62058727        23318.205     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.83346000        -3540.169    -1.000
   5   2p3/2 -1/2  -2   3      -3.83346002        -1180.054    -0.333
   5   2p1/2 -1/2   1   6      -3.86575125        -5999.106     0.333
   5   2p3/2  1/2  -2   6      -3.83346004         1180.058     0.333
   5   2p1/2  1/2   1   2      -3.86575123         5999.102    -0.333
   5   2p3/2  3/2  -2   1      -3.83346006         3540.169     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    -355.49904197     -1761374.467    -0.992
   6   1s1/2  1/2  -1   2    -355.49904333      1761374.460     0.992
                                                     -0.007     0.000

   6   2s1/2 -1/2  -1   8     -37.99696740      -154117.638    -0.999
   6   2s1/2  1/2  -1   2     -37.99696649       154117.650     0.999
                                                      0.012    -0.000

   6   2p3/2 -3/2  -2  10     -31.13068975       -25847.127    -0.998
   6   2p3/2 -1/2  -2   3     -31.13068971        -8615.711    -0.333
   6   2p1/2 -1/2   1   6     -31.55371398       -45069.589     0.332
   6   2p3/2  1/2  -2   2     -31.13068967         8615.707     0.333
   6   2p1/2  1/2   1   2     -31.55371401        45069.590    -0.332
   6   2p3/2  3/2  -2   1     -31.13068963        25847.129     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.28517349       -21029.481    -1.000
   6   3s1/2  1/2  -1   2      -3.28517190        21029.474     1.000
                                                     -0.007     0.000

   6   3p3/2 -3/2  -2  14      -1.56039367        -2922.959    -1.000
   6   3p3/2 -1/2  -2   3      -1.56039338         -974.334    -0.333
   6   3p1/2 -1/2   1   5      -1.60777453        -5112.769     0.333
   6   3p3/2  1/2  -2   2      -1.56039309          974.304     0.333
   6   3p1/2  1/2   1   2      -1.60777484         5112.802    -0.333
   6   3p3/2  3/2  -2   2      -1.56039281         2922.956     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: -0.00000014

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.86404196     -2023759.883    -0.991
   7   1s1/2  1/2  -1   1    -391.86404286      2023759.878     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -42.80346618      -180140.072    -0.998
   7   2s1/2  1/2  -1   2     -42.80345972       180140.111     0.998
                                                      0.039    -0.000

   7   2p3/2 -3/2  -2   9     -35.40853621       -30276.822    -0.998
   7   2p3/2 -1/2  -2   3     -35.40853466       -10092.351    -0.333
   7   2p1/2 -1/2   1   5     -35.92885584       -53015.177     0.332
   7   2p3/2  1/2  -2   2     -35.40853310        10092.199     0.333
   7   2p1/2  1/2   1   2     -35.92885736        53015.322    -0.332
   7   2p3/2  3/2  -2   2     -35.40853154        30276.829     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.81681655       -25123.111    -1.000
   7   3s1/2  1/2  -1   3      -3.81680153        25123.092     1.000
                                                     -0.019     0.000

   7   3p3/2 -3/2  -2  14      -1.90781462        -3539.746    -1.000
   7   3p3/2 -1/2  -2   3      -1.90780995        -1180.146    -0.333
   7   3p1/2 -1/2   1   5      -1.96820830        -6219.786     0.333
   7   3p3/2  1/2  -2   3      -1.90780527         1179.683     0.333
   7   3p1/2  1/2   1   3      -1.96821301         6220.254    -0.333
   7   3p3/2  3/2  -2   3      -1.90780060         3539.740     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.18969864     -2312262.917    -0.990
   8   1s1/2  1/2  -1   2    -430.18993929      2312259.779     0.990
                                                     -3.138     0.000

   8   2s1/2 -1/2  -1   7     -47.96084735      -209263.512    -0.998
   8   2s1/2  1/2  -1   3     -47.97646777       209178.245     0.998
                                                    -85.266     0.000

   8   2p3/2 -3/2  -2   9     -40.02439954       -35221.953    -0.998
   8   2p3/2 -1/2  -2   4     -40.02845095       -11552.638    -0.350
   8   2p1/2 -1/2   1   5     -40.66678461       -62110.979     0.348
   8   2p3/2  1/2  -2   3     -40.03255324        11934.757     0.315
   8   2p1/2  1/2   1   3     -40.66277072        61743.494    -0.314
   8   2p3/2  3/2  -2   3     -40.03670838        35207.537     0.998
                                                      0.218     0.000

   8   3s1/2 -1/2  -1  10      -4.39016583       -29750.923    -1.000
   8   3s1/2  1/2  -1   3      -4.42725817        29783.759     1.000
                                                     32.835    -0.000

   8   3p3/2 -3/2  -2  13      -2.29026273        -4238.659    -1.000
   8   3p3/2 -1/2  -2   4      -2.29912141        -1161.650    -0.652
   8   3p1/2 -1/2   1   5      -2.39356013        -7747.323     0.651
   8   3p3/2  1/2  -2   4      -2.31009472         2367.381    -0.151
   8   3p1/2  1/2   1   4      -2.38253832         6534.104     0.151
   8   3p3/2  3/2  -2   3      -2.32642977         4246.197     1.000
                                                      0.049    -0.000

  ---------------------------------------------------------
                                                    -55.303
                                      (S)           -55.569
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004321


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0342823637
                  INT       -0.0342823637     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006497474
                  INT       -0.0006497474     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000014333
                  INT       -0.0000014333     RAT   1.0000000000
 IT   2  charge   DNS       -0.0398784815
                  INT       -0.0398784815     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020846528
                  INT       -0.0020846528     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001500287
                  INT       -0.0001500287     RAT   1.0000000000
 IT   3  charge   DNS       -0.0358766511
                  INT       -0.0358766511     RAT   1.0000000000
 IT   3  spin     DNS       -0.0031852628
                  INT       -0.0031852628     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001242442
                  INT       -0.0001242442     RAT   1.0000000000
 IT   4  charge   DNS       -0.0041898895
                  INT       -0.0041898895     RAT   1.0000000000
 IT   4  spin     DNS        0.0017970579
                  INT        0.0017970579     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000733367
                  INT       -0.0000733367     RAT   1.0000000000
 IT   5  charge   DNS       -0.0342823637
                  INT       -0.0342823637     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006497474
                  INT       -0.0006497474     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000014333
                  INT       -0.0000014333     RAT   1.0000000000
 IT   6  charge   DNS       -0.0398784815
                  INT       -0.0398784815     RAT   1.0000000000
 IT   6  spin     DNS       -0.0020846528
                  INT       -0.0020846528     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001500287
                  INT       -0.0001500287     RAT   1.0000000000
 IT   7  charge   DNS       -0.0358766511
                  INT       -0.0358766511     RAT   1.0000000000
 IT   7  spin     DNS       -0.0031852628
                  INT       -0.0031852628     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001242442
                  INT       -0.0001242442     RAT   1.0000000000
 IT   8  charge   DNS       -0.0041898895
                  INT       -0.0041898895     RAT   1.0000000000
 IT   8  spin     DNS        0.0017970579
                  INT        0.0017970579     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000733367
                  INT       -0.0000733367     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9098886204
 <SCF>:     TOTDOSEF    29.6624114244  TOTDOSEFX   29.6624114244

 <CHRDNS>:  TOTNOS       8.9098886204  DQ          -0.0901113796
 <CHRDNS>:  TOTDOS      29.6624114244  TOTDOSX     29.6624114244


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.09011138 els.
 E_F CORRECTION      0.00303790
 NEW FERMI ENERGY    0.75352454


  33 E= 0.7535 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1863   1.0248    0.0045  -0.0024  -0.00000  0.00000    -6.48 s     -0.00
  p    1.3729   1.5548   -0.0402  -0.0088   0.00118  0.00001     0.04 ns    -0.00
  d    1.8478   0.3767   -0.0415   0.0031  -0.00547 -0.00014    -0.03 cor   -0.00
  f    0.3724   0.0659   -0.0155   0.0010  -0.00126  0.00001   -0.01
 sum   3.7794   3.0222   -0.0927  -0.0071  -0.00554 -0.00012    -6.48 v+c   -6.48
 E_band         1.43603738 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7535 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1916   0.5804   -0.0011  -0.0022   0.00000  0.00000   -10.83 s     -0.00
  p    2.1178   0.7794   -0.1807  -0.0022   0.00152 -0.00003    -0.01 ns     0.00
  d   13.6274   2.6208   -0.4574  -0.0206   0.01852 -0.00092    -0.12 cor   -0.00
  f    0.4076   0.0752   -0.0166   0.0010  -0.00128  0.00001   -0.01
 sum  16.3443   4.0559   -0.6558  -0.0239   0.01875 -0.00094   -10.98 v+c  -10.98
 E_band         2.43944140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7535 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1899   0.6215   -0.0005  -0.0023   0.00000  0.00000   -11.26 s      0.02
  p    1.9578   0.8435   -0.1540  -0.0032   0.00150 -0.00002     0.01 ns    -0.00
  d   16.5478   3.0750   -0.4808  -0.0294   0.02538 -0.00066    -0.07 cor    0.02
  f    0.3920   0.0717   -0.0160   0.0010  -0.00125  0.00001   -0.01
 sum  19.0876   4.6117   -0.6513  -0.0339   0.02563 -0.00066   -11.34 v+c  -11.33
 E_band         2.79243094 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7535 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1862   0.6765   -0.0008   0.0037  -0.00000 -0.00000    24.06 s    -55.57
  p    1.8126   0.9297   -0.1450   0.0061   0.00156 -0.00008    -0.16 ns     0.27
  d   17.7299   4.6340   -0.9861   0.3474   0.12713 -0.00346    -2.60 cor  -55.30
  f    0.3847   0.0699   -0.0142   0.0013  -0.00122  0.00002   -0.01
 sum  20.1135   6.3102   -1.1461   0.3584   0.12747 -0.00352    21.28 v+c  -34.02
 E_band         3.84378784 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7535 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1863   1.0248    0.0045  -0.0024  -0.00000  0.00000    -6.48 s     -0.00
  p    1.3729   1.5548   -0.0402  -0.0088   0.00118  0.00001     0.04 ns    -0.00
  d    1.8478   0.3767   -0.0415   0.0031  -0.00547 -0.00014    -0.03 cor   -0.00
  f    0.3724   0.0659   -0.0155   0.0010  -0.00126  0.00001   -0.01
 sum   3.7794   3.0222   -0.0927  -0.0071  -0.00554 -0.00012    -6.48 v+c   -6.48
 E_band         1.43603738 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7535 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1916   0.5804   -0.0011  -0.0022   0.00000  0.00000   -10.83 s     -0.00
  p    2.1178   0.7794   -0.1807  -0.0022   0.00152 -0.00003    -0.01 ns     0.00
  d   13.6274   2.6208   -0.4574  -0.0206   0.01852 -0.00092    -0.12 cor   -0.00
  f    0.4076   0.0752   -0.0166   0.0010  -0.00128  0.00001   -0.01
 sum  16.3443   4.0559   -0.6558  -0.0239   0.01875 -0.00094   -10.98 v+c  -10.98
 E_band         2.43944140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7535 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1899   0.6215   -0.0005  -0.0023   0.00000  0.00000   -11.26 s      0.02
  p    1.9578   0.8435   -0.1540  -0.0032   0.00150 -0.00002     0.01 ns    -0.00
  d   16.5478   3.0750   -0.4808  -0.0294   0.02538 -0.00066    -0.07 cor    0.02
  f    0.3920   0.0717   -0.0160   0.0010  -0.00125  0.00001   -0.01
 sum  19.0876   4.6117   -0.6513  -0.0339   0.02563 -0.00066   -11.34 v+c  -11.33
 E_band         2.79243094 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7535 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1862   0.6765   -0.0008   0.0037  -0.00000 -0.00000    24.06 s    -55.57
  p    1.8126   0.9297   -0.1450   0.0061   0.00156 -0.00008    -0.16 ns     0.27
  d   17.7299   4.6340   -0.9861   0.3474   0.12713 -0.00346    -2.60 cor  -55.30
  f    0.3847   0.0699   -0.0142   0.0013  -0.00122  0.00002   -0.01
 sum  20.1135   6.3102   -1.1461   0.3584   0.12747 -0.00352    21.28 v+c  -34.02
 E_band         3.84378784 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.6624   9.0000             0.1468           -0.00262
 E_band         5.25584877 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.022211568221447     
 <SCF>:   QEL    22.055880985720723     
 <SCF>:   QEL    22.611735341144247     
 <SCF>:   QEL    24.310172104913583     
 <SCF>:   QEL    13.022211568221442     
 <SCF>:   QEL    22.055880985720719     
 <SCF>:   QEL    22.611735341144236     
 <SCF>:   QEL    24.310172104913580     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.02221   0.02221  -0.00000    1   0.00000   0.00000
       2   721  22  22.05588   0.05588  -0.00000    1   0.00000   0.00000
       3   721  23  22.61174  -0.38826   0.00000    1   0.00000   0.00000
       4   721  24  24.31017   0.31017   0.00000    1   0.00000   0.00000
       5   721  13  13.02221   0.02221  -0.00000    2  -0.00000   0.00000
       6   721  22  22.05588   0.05588   0.00000    2  -0.00000   0.00000
       7   721  23  22.61174  -0.38826   0.00000    2  -0.00000   0.00000
       8   721  24  24.31017   0.31017   0.00000    2  -0.00000   0.00000

     total energy       -3090.16725972

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.768164
 *******************************************************************************

     rms-error for type  1:  V =  2.1465D-01     B =  3.9636D-03
     rms-error for type  2:  V =  1.5280D+00     B =  7.1316D-03
     rms-error for type  3:  V =  4.9235D+00     B =  8.9803D-03
     rms-error for type  4:  V =  2.8984D+00     B =  4.5352D-02
     rms-error for type  5:  V =  2.1465D-01     B =  3.9636D-03
     rms-error for type  6:  V =  1.5280D+00     B =  7.1316D-03
     rms-error for type  7:  V =  4.9235D+00     B =  8.9803D-03
     rms-error for type  8:  V =  2.8984D+00     B =  4.5352D-02
     iter.   2     average:  V =  4.9235D+00     B =  4.5352D-02

     execution time for last iteration         8.741 sec


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


 *******************************************************************************
   2 ERR 0.492E+01 0.454E-01 EF  0.75352  0.00304 D  29.662 M   0.1468  -0.0026
     ETOT      -3090.16725972    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.562

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.273603     2     2    core     -
          Al     1  13   2  s  1/2      -6.626445     2     4    core     -
          Al     1  13   2  p  1/2      -3.871577
          Al     1  13   2  p  3/2      -3.839280     6    10    core     -

          Ti     2  22   1  s  1/2    -355.507282     2     2    core     -
          Ti     2  22   2  s  1/2     -38.004681     2     4    core     -
          Ti     2  22   2  p  1/2     -31.561561
          Ti     2  22   2  p  3/2     -31.138525     6    10    core     -
          Ti     2  22   3  s  1/2      -3.286921     2    12    core     -
          Ti     2  22   3  p  1/2      -1.608952
          Ti     2  22   3  p  3/2      -1.561504     6    18    core     -

          V      3  23   1  s  1/2    -391.927234     2     2    core     -
          V      3  23   2  s  1/2     -42.864708     2     4    core     -
          V      3  23   2  p  1/2     -35.990561
          V      3  23   2  p  3/2     -35.470198     6    10    core     -
          V      3  23   3  s  1/2      -3.860394     2    12    core     -
          V      3  23   3  p  1/2      -2.010031
          V      3  23   3  p  3/2      -1.949381     6    18    core     -

          Cr     4  24   1  s  1/2    -430.192548     2     2    core     -
          Cr     4  24   2  s  1/2     -47.974086     2     4    core     -
          Cr     4  24   2  p  1/2     -40.669912
          Cr     4  24   2  p  3/2     -40.035756     6    10    core     -
          Cr     4  24   3  s  1/2      -4.409393     2    12    core     -
          Cr     4  24   3  p  1/2      -2.384385
          Cr     4  24   3  p  3/2      -2.308325     6    18    core     -

          Al     5  13   1  s  1/2    -109.273603     2     2    core     -
          Al     5  13   2  s  1/2      -6.626445     2     4    core     -
          Al     5  13   2  p  1/2      -3.871577
          Al     5  13   2  p  3/2      -3.839280     6    10    core     -

          Ti     6  22   1  s  1/2    -355.507282     2     2    core     -
          Ti     6  22   2  s  1/2     -38.004681     2     4    core     -
          Ti     6  22   2  p  1/2     -31.561561
          Ti     6  22   2  p  3/2     -31.138525     6    10    core     -
          Ti     6  22   3  s  1/2      -3.286921     2    12    core     -
          Ti     6  22   3  p  1/2      -1.608952
          Ti     6  22   3  p  3/2      -1.561504     6    18    core     -

          V      7  23   1  s  1/2    -391.927234     2     2    core     -
          V      7  23   2  s  1/2     -42.864708     2     4    core     -
          V      7  23   2  p  1/2     -35.990561
          V      7  23   2  p  3/2     -35.470198     6    10    core     -
          V      7  23   3  s  1/2      -3.860394     2    12    core     -
          V      7  23   3  p  1/2      -2.010031
          V      7  23   3  p  3/2      -1.949381     6    18    core     -

          Cr     8  24   1  s  1/2    -430.192548     2     2    core     -
          Cr     8  24   2  s  1/2     -47.974086     2     4    core     -
          Cr     8  24   2  p  1/2     -40.669912
          Cr     8  24   2  p  3/2     -40.035756     6    10    core     -
          Cr     8  24   3  s  1/2      -4.409393     2    12    core     -
          Cr     8  24   3  p  1/2      -2.384385
          Cr     8  24   3  p  3/2      -2.308325     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.27360636      -345266.657    -0.997
   1   1s1/2  1/2  -1   2    -109.27360049       345266.663     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.62644848       -23320.986    -1.000
   1   2s1/2  1/2  -1   2      -6.62644167        23320.984     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.83928450        -3540.781    -1.000
   1   2p3/2 -1/2  -2   3      -3.83928182        -1180.506    -0.333
   1   2p1/2 -1/2   1   5      -3.87157613        -5999.882     0.333
   1   2p3/2  1/2  -2   2      -3.83927913         1180.015     0.333
   1   2p1/2  1/2   1   3      -3.87157881         6000.373    -0.333
   1   2p3/2  3/2  -2   2      -3.83927645         3540.782     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    -355.50728222     -1761374.554    -0.992
   2   1s1/2  1/2  -1   1    -355.50728152      1761374.551     0.992
                                                     -0.004     0.000

   2   2s1/2 -1/2  -1   8     -38.00469170      -154122.013    -0.999
   2   2s1/2  1/2  -1   2     -38.00467129       154122.120     0.999
                                                      0.107    -0.000

   2   2p3/2 -3/2  -2  10     -31.13853290       -25847.823    -0.998
   2   2p3/2 -1/2  -2   3     -31.13852750        -8616.221    -0.333
   2   2p1/2 -1/2   1   5     -31.56155830       -45070.512     0.332
   2   2p3/2  1/2  -2   3     -31.13852210         8615.668     0.333
   2   2p1/2  1/2   1   2     -31.56156359        45071.046    -0.332
   2   2p3/2  3/2  -2   2     -31.13851670        25847.842     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28695095       -21048.059    -1.000
   2   3s1/2  1/2  -1   3      -3.28689196        21048.044     1.000
                                                     -0.015     0.000

   2   3p3/2 -3/2  -2  14      -1.56153264        -2926.957    -1.000
   2   3p3/2 -1/2  -2   3      -1.56151325         -976.660    -0.332
   2   3p1/2 -1/2   1   5      -1.60894208        -5118.651     0.332
   2   3p3/2  1/2  -2   3      -1.56149388          974.647     0.334
   2   3p1/2  1/2   1   3      -1.60896148         5120.669    -0.334
   2   3p3/2  3/2  -2   3      -1.56147453         2926.952     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000040

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.92723517     -2023760.278    -0.991
   3   1s1/2  1/2  -1   2    -391.92723363      2023760.281     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.86472685      -180153.742    -0.998
   3   2s1/2  1/2  -1   2     -42.86468860       180153.946     0.998
                                                      0.203    -0.000

   3   2p3/2 -3/2  -2   9     -35.47021314       -30279.062    -0.998
   3   2p3/2 -1/2  -2   4     -35.47020298       -10093.522    -0.333
   3   2p1/2 -1/2   1   5     -35.99055576       -53018.593     0.332
   3   2p3/2  1/2  -2   3     -35.47019283        10092.531     0.333
   3   2p1/2  1/2   1   3     -35.99056571        53019.548    -0.332
   3   2p3/2  3/2  -2   2     -35.47018267        30279.096     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.86044477       -25185.126    -1.000
   3   3s1/2  1/2  -1   3      -3.86034343        25185.074     1.000
                                                     -0.051     0.000

   3   3p3/2 -3/2  -2  14      -1.94943122        -3553.792    -1.000
   3   3p3/2 -1/2  -2   4      -1.94939798        -1186.240    -0.332
   3   3p1/2 -1/2   1   5      -2.01001431        -6242.470     0.332
   3   3p3/2  1/2  -2   3      -1.94936478         1182.959     0.335
   3   3p1/2  1/2   1   3      -2.01004760         6245.763    -0.335
   3   3p3/2  3/2  -2   3      -1.94933161         3553.779     1.000
                                                     -0.000     0.000

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


          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    -430.19243402     -2312257.821    -0.990
   4   1s1/2  1/2  -1   2    -430.19266195      2312254.760     0.990
                                                     -3.061     0.000

   4   2s1/2 -1/2  -1   7     -47.96640217      -209261.505    -0.998
   4   2s1/2  1/2  -1   3     -47.98177113       209177.518     0.998
                                                    -83.987     0.000

   4   2p3/2 -3/2  -2   9     -40.02970362       -35221.133    -0.998
   4   2p3/2 -1/2  -2   4     -40.03368938       -11555.360    -0.349
   4   2p1/2 -1/2   1   5     -40.67193717       -62106.842     0.348
   4   2p3/2  1/2  -2   3     -40.03772438        11931.207     0.316
   4   2p1/2  1/2   1   3     -40.66798925        61745.408    -0.315
   4   2p3/2  3/2  -2   3     -40.04181049        35206.935     0.998
                                                      0.215     0.000

   4   3s1/2 -1/2  -1  10      -4.39114060       -29775.126    -1.000
   4   3s1/2  1/2  -1   3      -4.42764615        29807.541     1.000
                                                     32.415    -0.000

   4   3p3/2 -3/2  -2  13      -2.29052861        -4244.033    -1.000
   4   3p3/2 -1/2  -2   4      -2.29929036        -1163.572    -0.648
   4   3p1/2 -1/2   1   5      -2.39344576        -7756.278     0.648
   4   3p3/2  1/2  -2   4      -2.31012194         2348.899    -0.142
   4   3p1/2  1/2   1   4      -2.38256636         6563.563     0.142
   4   3p3/2  3/2  -2   3      -2.32612292         4251.468     1.000
                                                      0.047    -0.000

  ---------------------------------------------------------
                                                    -54.372
                                      (S)           -54.633
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004221

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.27360636      -345266.657    -0.997
   5   1s1/2  1/2  -1   2    -109.27360049       345266.663     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.62644848       -23320.986    -1.000
   5   2s1/2  1/2  -1   2      -6.62644167        23320.984     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  19      -3.83928450        -3540.781    -1.000
   5   2p3/2 -1/2  -2   3      -3.83928182        -1180.506    -0.333
   5   2p1/2 -1/2   1   5      -3.87157613        -5999.882     0.333
   5   2p3/2  1/2  -2   2      -3.83927913         1180.015     0.333
   5   2p1/2  1/2   1   3      -3.87157881         6000.373    -0.333
   5   2p3/2  3/2  -2   2      -3.83927645         3540.782     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    -355.50728222     -1761374.554    -0.992
   6   1s1/2  1/2  -1   1    -355.50728152      1761374.551     0.992
                                                     -0.004     0.000

   6   2s1/2 -1/2  -1   8     -38.00469170      -154122.013    -0.999
   6   2s1/2  1/2  -1   2     -38.00467129       154122.120     0.999
                                                      0.107    -0.000

   6   2p3/2 -3/2  -2  10     -31.13853290       -25847.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.13852750        -8616.221    -0.333
   6   2p1/2 -1/2   1   5     -31.56155830       -45070.512     0.332
   6   2p3/2  1/2  -2   3     -31.13852210         8615.668     0.333
   6   2p1/2  1/2   1   2     -31.56156359        45071.046    -0.332
   6   2p3/2  3/2  -2   2     -31.13851670        25847.842     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.28695095       -21048.059    -1.000
   6   3s1/2  1/2  -1   3      -3.28689196        21048.044     1.000
                                                     -0.015     0.000

   6   3p3/2 -3/2  -2  14      -1.56153264        -2926.957    -1.000
   6   3p3/2 -1/2  -2   3      -1.56151325         -976.660    -0.332
   6   3p1/2 -1/2   1   5      -1.60894208        -5118.651     0.332
   6   3p3/2  1/2  -2   3      -1.56149388          974.647     0.334
   6   3p1/2  1/2   1   3      -1.60896148         5120.669    -0.334
   6   3p3/2  3/2  -2   3      -1.56147453         2926.952     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.089
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.92723517     -2023760.278    -0.991
   7   1s1/2  1/2  -1   2    -391.92723363      2023760.281     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -42.86472685      -180153.742    -0.998
   7   2s1/2  1/2  -1   2     -42.86468860       180153.946     0.998
                                                      0.203    -0.000

   7   2p3/2 -3/2  -2   9     -35.47021314       -30279.062    -0.998
   7   2p3/2 -1/2  -2   4     -35.47020298       -10093.522    -0.333
   7   2p1/2 -1/2   1   5     -35.99055576       -53018.593     0.332
   7   2p3/2  1/2  -2   3     -35.47019283        10092.531     0.333
   7   2p1/2  1/2   1   3     -35.99056571        53019.548    -0.332
   7   2p3/2  3/2  -2   2     -35.47018267        30279.096     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.86044477       -25185.126    -1.000
   7   3s1/2  1/2  -1   3      -3.86034343        25185.074     1.000
                                                     -0.051     0.000

   7   3p3/2 -3/2  -2  14      -1.94943122        -3553.792    -1.000
   7   3p3/2 -1/2  -2   4      -1.94939798        -1186.240    -0.332
   7   3p1/2 -1/2   1   5      -2.01001431        -6242.470     0.332
   7   3p3/2  1/2  -2   3      -1.94936478         1182.959     0.335
   7   3p1/2  1/2   1   3      -2.01004760         6245.763    -0.335
   7   3p3/2  3/2  -2   3      -1.94933161         3553.779     1.000
                                                     -0.000     0.000

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


          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    -430.19243402     -2312257.821    -0.990
   8   1s1/2  1/2  -1   2    -430.19266195      2312254.760     0.990
                                                     -3.061     0.000

   8   2s1/2 -1/2  -1   7     -47.96640217      -209261.505    -0.998
   8   2s1/2  1/2  -1   3     -47.98177113       209177.518     0.998
                                                    -83.987     0.000

   8   2p3/2 -3/2  -2   9     -40.02970362       -35221.133    -0.998
   8   2p3/2 -1/2  -2   4     -40.03368938       -11555.360    -0.349
   8   2p1/2 -1/2   1   5     -40.67193717       -62106.842     0.348
   8   2p3/2  1/2  -2   3     -40.03772438        11931.207     0.316
   8   2p1/2  1/2   1   3     -40.66798925        61745.408    -0.315
   8   2p3/2  3/2  -2   3     -40.04181049        35206.935     0.998
                                                      0.215     0.000

   8   3s1/2 -1/2  -1  10      -4.39114060       -29775.126    -1.000
   8   3s1/2  1/2  -1   3      -4.42764615        29807.541     1.000
                                                     32.415    -0.000

   8   3p3/2 -3/2  -2  13      -2.29052861        -4244.033    -1.000
   8   3p3/2 -1/2  -2   4      -2.29929036        -1163.572    -0.648
   8   3p1/2 -1/2   1   5      -2.39344576        -7756.278     0.648
   8   3p3/2  1/2  -2   4      -2.31012194         2348.899    -0.142
   8   3p1/2  1/2   1   4      -2.38256636         6563.563     0.142
   8   3p3/2  3/2  -2   3      -2.32612292         4251.468     1.000
                                                      0.047    -0.000

  ---------------------------------------------------------
                                                    -54.372
                                      (S)           -54.633
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004221


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0352849534
                  INT       -0.0352849534     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006312765
                  INT       -0.0006312765     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000038252
                  INT       -0.0000038252     RAT   1.0000000000
 IT   2  charge   DNS       -0.0399840049
                  INT       -0.0399840049     RAT   1.0000000000
 IT   2  spin     DNS       -0.0021939586
                  INT       -0.0021939586     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001810388
                  INT       -0.0001810388     RAT   1.0000000000
 IT   3  charge   DNS       -0.0237672412
                  INT       -0.0237672412     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042118815
                  INT       -0.0042118815     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000970427
                  INT       -0.0000970427     RAT   1.0000000000
 IT   4  charge   DNS       -0.0122771379
                  INT       -0.0122771379     RAT   1.0000000000
 IT   4  spin     DNS        0.0008689160
                  INT        0.0008689160     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0001537024
                  INT       -0.0001537024     RAT   1.0000000000
 IT   5  charge   DNS       -0.0352849534
                  INT       -0.0352849534     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006312765
                  INT       -0.0006312765     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000038252
                  INT       -0.0000038252     RAT   1.0000000000
 IT   6  charge   DNS       -0.0399840049
                  INT       -0.0399840049     RAT   1.0000000000
 IT   6  spin     DNS       -0.0021939586
                  INT       -0.0021939586     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001810388
                  INT       -0.0001810388     RAT   1.0000000000
 IT   7  charge   DNS       -0.0237672412
                  INT       -0.0237672412     RAT   1.0000000000
 IT   7  spin     DNS       -0.0042118815
                  INT       -0.0042118815     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000970427
                  INT       -0.0000970427     RAT   1.0000000000
 IT   8  charge   DNS       -0.0122771379
                  INT       -0.0122771379     RAT   1.0000000000
 IT   8  spin     DNS        0.0008689160
                  INT        0.0008689160     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001537024
                  INT       -0.0001537024     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2425316879
 <SCF>:     TOTDOSEF    27.3462102249  TOTDOSEFX   27.3462102249

 <CHRDNS>:  TOTNOS       9.2425316879  DQ           0.2425316879
 <CHRDNS>:  TOTDOS      27.3462102249  TOTDOSX     27.3462102249


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.24253169 els.
 E_F CORRECTION     -0.00886893
 NEW FERMI ENERGY    0.74465561


  33 E= 0.7447 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1781   1.0206    0.0041  -0.0024  -0.00000  0.00000    -6.58 s      0.00
  p    1.1842   1.5373   -0.0315  -0.0080   0.00122 -0.00001     0.03 ns     0.00
  d    1.8083   0.3674   -0.0309   0.0034  -0.00683 -0.00009    -0.03 cor    0.00
  f    0.3474   0.0649   -0.0120   0.0010  -0.00146  0.00003   -0.01
 sum   3.5180   2.9902   -0.0703  -0.0060  -0.00707 -0.00007    -6.60 v+c   -6.59
 E_band         1.40588799 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1736   0.5740   -0.0013  -0.0021   0.00000  0.00000   -10.23 s      0.09
  p    1.7132   0.7629   -0.1391  -0.0009   0.00164 -0.00005    -0.05 ns    -0.00
  d   12.6154   2.4801   -0.4552  -0.0153   0.02231 -0.00123    -0.20 cor    0.09
  f    0.3773   0.0738   -0.0128   0.0011  -0.00150  0.00003   -0.01
 sum  14.8795   3.8907   -0.6083  -0.0172   0.02245 -0.00125   -10.49 v+c  -10.40
 E_band         2.31359489 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1700   0.6293   -0.0005  -0.0022   0.00000  0.00000   -10.90 s      0.15
  p    1.5468   0.8531   -0.1102  -0.0024   0.00149 -0.00003    -0.01 ns    -0.00
  d   15.2438   3.5611   -0.2751  -0.0345   0.03314 -0.00072    -0.09 cor    0.15
  f    0.3683   0.0713   -0.0125   0.0011  -0.00149  0.00003   -0.01
 sum  17.3289   5.1148   -0.3983  -0.0380   0.03315 -0.00072   -11.02 v+c  -10.86
 E_band         3.06977243 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1716   0.6665   -0.0009   0.0036  -0.00000 -0.00000    23.49 s    -54.63
  p    1.4938   0.9056   -0.1117   0.0069   0.00163 -0.00010    -0.19 ns     0.26
  d   16.9446   4.3638   -0.7484   0.3461   0.14050 -0.00542    -3.38 cor  -54.37
  f    0.3560   0.0684   -0.0108   0.0013  -0.00142  0.00003   -0.01
 sum  18.9659   6.0043   -0.8717   0.3580   0.14071 -0.00548    19.91 v+c  -34.46
 E_band         3.62753359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1781   1.0206    0.0041  -0.0024  -0.00000  0.00000    -6.58 s      0.00
  p    1.1842   1.5373   -0.0315  -0.0080   0.00122 -0.00001     0.03 ns     0.00
  d    1.8083   0.3674   -0.0309   0.0034  -0.00683 -0.00009    -0.03 cor    0.00
  f    0.3474   0.0649   -0.0120   0.0010  -0.00146  0.00003   -0.01
 sum   3.5180   2.9902   -0.0703  -0.0060  -0.00707 -0.00007    -6.60 v+c   -6.59
 E_band         1.40588799 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1736   0.5740   -0.0013  -0.0021   0.00000  0.00000   -10.23 s      0.09
  p    1.7132   0.7629   -0.1391  -0.0009   0.00164 -0.00005    -0.05 ns    -0.00
  d   12.6154   2.4801   -0.4552  -0.0153   0.02231 -0.00123    -0.20 cor    0.09
  f    0.3773   0.0738   -0.0128   0.0011  -0.00150  0.00003   -0.01
 sum  14.8795   3.8907   -0.6083  -0.0172   0.02245 -0.00125   -10.49 v+c  -10.40
 E_band         2.31359489 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1700   0.6293   -0.0005  -0.0022   0.00000  0.00000   -10.90 s      0.15
  p    1.5468   0.8531   -0.1102  -0.0024   0.00149 -0.00003    -0.01 ns    -0.00
  d   15.2438   3.5611   -0.2751  -0.0345   0.03314 -0.00072    -0.09 cor    0.15
  f    0.3683   0.0713   -0.0125   0.0011  -0.00149  0.00003   -0.01
 sum  17.3289   5.1148   -0.3983  -0.0380   0.03315 -0.00072   -11.02 v+c  -10.86
 E_band         3.06977243 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1716   0.6665   -0.0009   0.0036  -0.00000 -0.00000    23.49 s    -54.63
  p    1.4938   0.9056   -0.1117   0.0069   0.00163 -0.00010    -0.19 ns     0.26
  d   16.9446   4.3638   -0.7484   0.3461   0.14050 -0.00542    -3.38 cor  -54.37
  f    0.3560   0.0684   -0.0108   0.0013  -0.00142  0.00003   -0.01
 sum  18.9659   6.0043   -0.8717   0.3580   0.14071 -0.00548    19.91 v+c  -34.46
 E_band         3.62753359 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3462   9.0000             0.1484           -0.00376
 E_band         5.20839445 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.990225369254219     
 <SCF>:   QEL    21.890678858723597     
 <SCF>:   QEL    23.114786729862484     
 <SCF>:   QEL    24.004309042159711     
 <SCF>:   QEL    12.990225369254251     
 <SCF>:   QEL    21.890678858723589     
 <SCF>:   QEL    23.114786729862484     
 <SCF>:   QEL    24.004309042159690     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99023  -0.00977   0.00000    1   0.00000  -0.00000
       2   721  22  21.89068  -0.10932   0.00000    1   0.00000  -0.00000
       3   721  23  23.11479   0.11479   0.00000    1   0.00000  -0.00000
       4   721  24  24.00431   0.00431  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99023  -0.00977   0.00000    2   0.00000  -0.00000
       6   721  22  21.89068  -0.10932   0.00000    2   0.00000  -0.00000
       7   721  23  23.11479   0.11479   0.00000    2   0.00000  -0.00000
       8   721  24  24.00431   0.00431  -0.00000    2   0.00000  -0.00000

     total energy       -3090.24723411

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.766057
 *******************************************************************************

     rms-error for type  1:  V =  5.5255D-01     B =  3.2674D-03
     rms-error for type  2:  V =  5.5271D-01     B =  4.4282D-03
     rms-error for type  3:  V =  1.3405D+00     B =  8.2987D-03
     rms-error for type  4:  V =  1.0236D+00     B =  3.9333D-02
     rms-error for type  5:  V =  5.5255D-01     B =  3.2674D-03
     rms-error for type  6:  V =  5.5271D-01     B =  4.4282D-03
     rms-error for type  7:  V =  1.3405D+00     B =  8.2987D-03
     rms-error for type  8:  V =  1.0236D+00     B =  3.9333D-02
     iter.   3     average:  V =  1.3405D+00     B =  3.9333D-02

     execution time for last iteration         8.030 sec


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


 *******************************************************************************
   3 ERR 0.134E+01 0.393E-01 EF  0.74466 -0.00887 D  27.346 M   0.1484  -0.0038
     ETOT      -3090.24723411    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.570

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.280179     2     2    core     -
          Al     1  13   2  s  1/2      -6.632474     2     4    core     -
          Al     1  13   2  p  1/2      -3.877581
          Al     1  13   2  p  3/2      -3.845280     6    10    core     -

          Ti     2  22   1  s  1/2    -355.523538     2     2    core     -
          Ti     2  22   2  s  1/2     -38.020415     2     4    core     -
          Ti     2  22   2  p  1/2     -31.577428
          Ti     2  22   2  p  3/2     -31.154380     6    10    core     -
          Ti     2  22   3  s  1/2      -3.296462     2    12    core     -
          Ti     2  22   3  p  1/2      -1.617819
          Ti     2  22   3  p  3/2      -1.570293     6    18    core     -

          V      3  23   1  s  1/2    -391.939365     2     2    core     -
          V      3  23   2  s  1/2     -42.876449     2     4    core     -
          V      3  23   2  p  1/2     -36.002436
          V      3  23   2  p  3/2     -35.482061     6    10    core     -
          V      3  23   3  s  1/2      -3.865581     2    12    core     -
          V      3  23   3  p  1/2      -2.014630
          V      3  23   3  p  3/2      -1.953897     6    18    core     -

          Cr     4  24   1  s  1/2    -430.217027     2     2    core     -
          Cr     4  24   2  s  1/2     -48.000324     2     4    core     -
          Cr     4  24   2  p  1/2     -40.696059
          Cr     4  24   2  p  3/2     -40.061906     6    10    core     -
          Cr     4  24   3  s  1/2      -4.427913     2    12    core     -
          Cr     4  24   3  p  1/2      -2.402028
          Cr     4  24   3  p  3/2      -2.325826     6    18    core     -

          Al     5  13   1  s  1/2    -109.280179     2     2    core     -
          Al     5  13   2  s  1/2      -6.632474     2     4    core     -
          Al     5  13   2  p  1/2      -3.877581
          Al     5  13   2  p  3/2      -3.845280     6    10    core     -

          Ti     6  22   1  s  1/2    -355.523538     2     2    core     -
          Ti     6  22   2  s  1/2     -38.020415     2     4    core     -
          Ti     6  22   2  p  1/2     -31.577428
          Ti     6  22   2  p  3/2     -31.154380     6    10    core     -
          Ti     6  22   3  s  1/2      -3.296462     2    12    core     -
          Ti     6  22   3  p  1/2      -1.617819
          Ti     6  22   3  p  3/2      -1.570293     6    18    core     -

          V      7  23   1  s  1/2    -391.939365     2     2    core     -
          V      7  23   2  s  1/2     -42.876449     2     4    core     -
          V      7  23   2  p  1/2     -36.002436
          V      7  23   2  p  3/2     -35.482061     6    10    core     -
          V      7  23   3  s  1/2      -3.865581     2    12    core     -
          V      7  23   3  p  1/2      -2.014630
          V      7  23   3  p  3/2      -1.953897     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217027     2     2    core     -
          Cr     8  24   2  s  1/2     -48.000324     2     4    core     -
          Cr     8  24   2  p  1/2     -40.696059
          Cr     8  24   2  p  3/2     -40.061906     6    10    core     -
          Cr     8  24   3  s  1/2      -4.427913     2    12    core     -
          Cr     8  24   3  p  1/2      -2.402028
          Cr     8  24   3  p  3/2      -2.325826     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28018433      -345267.385    -0.997
   1   1s1/2  1/2  -1   2    -109.28017419       345267.397     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.63247998       -23323.313    -1.000
   1   2s1/2  1/2  -1   3      -6.63246808        23323.310     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.84528667        -3541.296    -1.000
   1   2p3/2 -1/2  -2   3      -3.84528195        -1180.865    -0.333
   1   2p1/2 -1/2   1   5      -3.87757910        -6000.556     0.333
   1   2p3/2  1/2  -2   3      -3.84527724         1180.000     0.334
   1   2p1/2  1/2   1   3      -3.87758382         6001.420    -0.333
   1   2p3/2  3/2  -2   3      -3.84527252         3541.297     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.52353912     -1761374.593    -0.992
   2   1s1/2  1/2  -1   2    -355.52353731      1761374.590     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.02043134      -154126.396    -0.999
   2   2s1/2  1/2  -1   2     -38.02039893       154126.564     0.999
                                                      0.167    -0.000

   2   2p3/2 -3/2  -2  10     -31.15439267       -25848.524    -0.998
   2   2p3/2 -1/2  -2   4     -31.15438401        -8616.623    -0.333
   2   2p1/2 -1/2   1   5     -31.57742343       -45071.541     0.332
   2   2p3/2  1/2  -2   3     -31.15437534         8615.736     0.333
   2   2p1/2  1/2   1   3     -31.57743193        45072.399    -0.332
   2   2p3/2  3/2  -2   2     -31.15436668        25848.553     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.29650926       -21068.416    -1.000
   2   3s1/2  1/2  -1   3      -3.29641501        21068.396     1.000
                                                     -0.020     0.000

   2   3p3/2 -3/2  -2  14      -1.57034003        -2931.515    -1.000
   2   3p3/2 -1/2  -2   4      -1.57030892         -978.790    -0.331
   2   3p1/2 -1/2   1   5      -1.61780307        -5125.855     0.331
   2   3p3/2  1/2  -2   3      -1.57027785          975.561     0.335
   2   3p1/2  1/2   1   3      -1.61783418         5129.089    -0.335
   2   3p3/2  3/2  -2   3      -1.57024682         2931.509     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.142
                                      (S)             0.144
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.93936660     -2023760.025    -0.991
   3   1s1/2  1/2  -1   2    -391.93936331      2023760.033     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.87648381      -180158.462    -0.998
   3   2s1/2  1/2  -1   2     -42.87641450       180158.827     0.998
                                                      0.365    -0.000

   3   2p3/2 -3/2  -2   9     -35.48208860       -30279.775    -0.998
   3   2p3/2 -1/2  -2   3     -35.48207012       -10094.170    -0.333
   3   2p1/2 -1/2   1   5     -36.00242731       -53019.425     0.332
   3   2p3/2  1/2  -2   3     -35.48205163        10092.367     0.333
   3   2p1/2  1/2   1   3     -36.00244543        53021.165    -0.332
   3   2p3/2  3/2  -2   2     -35.48203315        30279.837     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.86567250       -25207.306    -1.000
   3   3s1/2  1/2  -1   3      -3.86548888        25207.215     1.000
                                                     -0.091     0.000

   3   3p3/2 -3/2  -2  14      -1.95398686        -3558.633    -1.000
   3   3p3/2 -1/2  -2   4      -1.95392650        -1189.196    -0.331
   3   3p1/2 -1/2   1   5      -2.01460020        -6249.450     0.330
   3   3p3/2  1/2  -2   3      -1.95386626         1183.244     0.336
   3   3p1/2  1/2   1   3      -2.01466058         6255.423    -0.336
   3   3p3/2  3/2  -2   3      -1.95380614         3558.611     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.281
                                      (S)             0.282
  *********************************************************


          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    -430.21691815     -2312253.744    -0.990
   4   1s1/2  1/2  -1   2    -430.21713600      2312250.746     0.990
                                                     -2.998     0.000

   4   2s1/2 -1/2  -1   7     -47.99274535      -209262.905    -0.998
   4   2s1/2  1/2  -1   3     -48.00790459       209179.984     0.998
                                                    -82.920     0.000

   4   2p3/2 -3/2  -2   9     -40.05593776       -35220.964    -0.998
   4   2p3/2 -1/2  -2   4     -40.05986879       -11557.802    -0.349
   4   2p1/2 -1/2   1   5     -40.69805472       -62104.268     0.348
   4   2p3/2  1/2  -2   3     -40.06384770        11928.421     0.316
   4   2p1/2  1/2   1   3     -40.69416177        61747.877    -0.315
   4   2p3/2  3/2  -2   3     -40.06787632        35206.947     0.998
                                                      0.212     0.000

   4   3s1/2 -1/2  -1  10      -4.40989957       -29810.008    -1.000
   4   3s1/2  1/2  -1   3      -4.44592595        29842.013     1.000
                                                     32.005    -0.000

   4   3p3/2 -3/2  -2  13      -2.30826129        -4251.924    -1.000
   4   3p3/2 -1/2  -2   4      -2.31694590        -1166.188    -0.644
   4   3p1/2 -1/2   1   5      -2.41093396        -7769.684     0.644
   4   3p3/2  1/2  -2   4      -2.32766331         2334.919    -0.135
   4   3p1/2  1/2   1   4      -2.40016942         6593.670     0.135
   4   3p3/2  3/2  -2   3      -2.34339232         4259.251     1.000
                                                      0.044    -0.000

  ---------------------------------------------------------
                                                    -53.658
                                      (S)           -53.914
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004085

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.28018433      -345267.385    -0.997
   5   1s1/2  1/2  -1   2    -109.28017419       345267.397     0.997
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1  12      -6.63247998       -23323.313    -1.000
   5   2s1/2  1/2  -1   3      -6.63246808        23323.310     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  19      -3.84528667        -3541.296    -1.000
   5   2p3/2 -1/2  -2   3      -3.84528195        -1180.865    -0.333
   5   2p1/2 -1/2   1   5      -3.87757910        -6000.556     0.333
   5   2p3/2  1/2  -2   3      -3.84527724         1180.000     0.334
   5   2p1/2  1/2   1   3      -3.87758382         6001.420    -0.333
   5   2p3/2  3/2  -2   3      -3.84527252         3541.297     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    -355.52353912     -1761374.593    -0.992
   6   1s1/2  1/2  -1   2    -355.52353731      1761374.590     0.992
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   8     -38.02043134      -154126.396    -0.999
   6   2s1/2  1/2  -1   2     -38.02039893       154126.564     0.999
                                                      0.167    -0.000

   6   2p3/2 -3/2  -2  10     -31.15439267       -25848.524    -0.998
   6   2p3/2 -1/2  -2   4     -31.15438401        -8616.623    -0.333
   6   2p1/2 -1/2   1   5     -31.57742343       -45071.541     0.332
   6   2p3/2  1/2  -2   3     -31.15437534         8615.736     0.333
   6   2p1/2  1/2   1   3     -31.57743193        45072.399    -0.332
   6   2p3/2  3/2  -2   2     -31.15436668        25848.553     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.29650926       -21068.416    -1.000
   6   3s1/2  1/2  -1   3      -3.29641501        21068.396     1.000
                                                     -0.020     0.000

   6   3p3/2 -3/2  -2  14      -1.57034003        -2931.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.57030892         -978.790    -0.331
   6   3p1/2 -1/2   1   5      -1.61780307        -5125.855     0.331
   6   3p3/2  1/2  -2   3      -1.57027785          975.561     0.335
   6   3p1/2  1/2   1   3      -1.61783418         5129.089    -0.335
   6   3p3/2  3/2  -2   3      -1.57024682         2931.509     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.142
                                      (S)             0.144
  *********************************************************


          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    -391.93936660     -2023760.025    -0.991
   7   1s1/2  1/2  -1   2    -391.93936331      2023760.033     0.991
                                                      0.008    -0.000

   7   2s1/2 -1/2  -1   7     -42.87648381      -180158.462    -0.998
   7   2s1/2  1/2  -1   2     -42.87641450       180158.827     0.998
                                                      0.365    -0.000

   7   2p3/2 -3/2  -2   9     -35.48208860       -30279.775    -0.998
   7   2p3/2 -1/2  -2   3     -35.48207012       -10094.170    -0.333
   7   2p1/2 -1/2   1   5     -36.00242731       -53019.425     0.332
   7   2p3/2  1/2  -2   3     -35.48205163        10092.367     0.333
   7   2p1/2  1/2   1   3     -36.00244543        53021.165    -0.332
   7   2p3/2  3/2  -2   2     -35.48203315        30279.837     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.86567250       -25207.306    -1.000
   7   3s1/2  1/2  -1   3      -3.86548888        25207.215     1.000
                                                     -0.091     0.000

   7   3p3/2 -3/2  -2  14      -1.95398686        -3558.633    -1.000
   7   3p3/2 -1/2  -2   4      -1.95392650        -1189.196    -0.331
   7   3p1/2 -1/2   1   5      -2.01460020        -6249.450     0.330
   7   3p3/2  1/2  -2   3      -1.95386626         1183.244     0.336
   7   3p1/2  1/2   1   3      -2.01466058         6255.423    -0.336
   7   3p3/2  3/2  -2   3      -1.95380614         3558.611     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.281
                                      (S)             0.282
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000060

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21691815     -2312253.744    -0.990
   8   1s1/2  1/2  -1   2    -430.21713600      2312250.746     0.990
                                                     -2.998     0.000

   8   2s1/2 -1/2  -1   7     -47.99274535      -209262.905    -0.998
   8   2s1/2  1/2  -1   3     -48.00790459       209179.984     0.998
                                                    -82.920     0.000

   8   2p3/2 -3/2  -2   9     -40.05593776       -35220.964    -0.998
   8   2p3/2 -1/2  -2   4     -40.05986879       -11557.802    -0.349
   8   2p1/2 -1/2   1   5     -40.69805472       -62104.268     0.348
   8   2p3/2  1/2  -2   3     -40.06384770        11928.421     0.316
   8   2p1/2  1/2   1   3     -40.69416177        61747.877    -0.315
   8   2p3/2  3/2  -2   3     -40.06787632        35206.947     0.998
                                                      0.212     0.000

   8   3s1/2 -1/2  -1  10      -4.40989957       -29810.008    -1.000
   8   3s1/2  1/2  -1   3      -4.44592595        29842.013     1.000
                                                     32.005    -0.000

   8   3p3/2 -3/2  -2  13      -2.30826129        -4251.924    -1.000
   8   3p3/2 -1/2  -2   4      -2.31694590        -1166.188    -0.644
   8   3p1/2 -1/2   1   5      -2.41093396        -7769.684     0.644
   8   3p3/2  1/2  -2   4      -2.32766331         2334.919    -0.135
   8   3p1/2  1/2   1   4      -2.40016942         6593.670     0.135
   8   3p3/2  3/2  -2   3      -2.34339232         4259.251     1.000
                                                      0.044    -0.000

  ---------------------------------------------------------
                                                    -53.658
                                      (S)           -53.914
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004085


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0344461052
                  INT       -0.0344461052     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006523871
                  INT       -0.0006523871     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000065363
                  INT       -0.0000065363     RAT   1.0000000000
 IT   2  charge   DNS       -0.0408804038
                  INT       -0.0408804038     RAT   1.0000000000
 IT   2  spin     DNS       -0.0021875530
                  INT       -0.0021875530     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001695384
                  INT       -0.0001695384     RAT   1.0000000000
 IT   3  charge   DNS       -0.0253145650
                  INT       -0.0253145650     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042157912
                  INT       -0.0042157912     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000774424
                  INT       -0.0000774424     RAT   1.0000000000
 IT   4  charge   DNS       -0.0079368766
                  INT       -0.0079368766     RAT   1.0000000000
 IT   4  spin     DNS        0.0007847723
                  INT        0.0007847723     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000507074
                  INT       -0.0000507074     RAT   1.0000000000
 IT   5  charge   DNS       -0.0344461052
                  INT       -0.0344461052     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006523871
                  INT       -0.0006523871     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000065363
                  INT       -0.0000065363     RAT   1.0000000000
 IT   6  charge   DNS       -0.0408804038
                  INT       -0.0408804038     RAT   1.0000000000
 IT   6  spin     DNS       -0.0021875530
                  INT       -0.0021875530     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001695384
                  INT       -0.0001695384     RAT   1.0000000000
 IT   7  charge   DNS       -0.0253145650
                  INT       -0.0253145650     RAT   1.0000000000
 IT   7  spin     DNS       -0.0042157912
                  INT       -0.0042157912     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000774424
                  INT       -0.0000774424     RAT   1.0000000000
 IT   8  charge   DNS       -0.0079368766
                  INT       -0.0079368766     RAT   1.0000000000
 IT   8  spin     DNS        0.0007847723
                  INT        0.0007847723     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000507074
                  INT       -0.0000507074     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1739628303
 <SCF>:     TOTDOSEF    28.3553961401  TOTDOSEFX   28.3553961401

 <CHRDNS>:  TOTNOS       9.1739628303  DQ           0.1739628303
 <CHRDNS>:  TOTDOS      28.3553961401  TOTDOSX     28.3553961401


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.17396283 els.
 E_F CORRECTION     -0.00613509
 NEW FERMI ENERGY    0.73852052


  33 E= 0.7385 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1828   1.0188    0.0046  -0.0024  -0.00000  0.00000    -6.43 s      0.01
  p    1.2789   1.5248   -0.0353  -0.0082   0.00125  0.00000     0.04 ns     0.00
  d    1.8032   0.3608   -0.0348   0.0032  -0.00645 -0.00012    -0.03 cor    0.01
  f    0.3525   0.0640   -0.0129   0.0010  -0.00150  0.00002   -0.01
 sum   3.6174   2.9685   -0.0785  -0.0065  -0.00670 -0.00010    -6.44 v+c   -6.43
 E_band         1.38376397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7385 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1831   0.5719   -0.0011  -0.0021   0.00000  0.00000   -10.40 s      0.14
  p    1.9019   0.7519   -0.1596  -0.0011   0.00182 -0.00004    -0.04 ns    -0.00
  d   12.9349   2.4617   -0.4601  -0.0172   0.02545 -0.00114    -0.17 cor    0.14
  f    0.3836   0.0727   -0.0138   0.0010  -0.00154  0.00002   -0.01
 sum  15.4036   3.8583   -0.6346  -0.0194   0.02573 -0.00116   -10.62 v+c  -10.48
 E_band         2.27545780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7385 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1794   0.6245   -0.0002  -0.0022   0.00000  0.00000   -11.04 s      0.28
  p    1.7231   0.8370   -0.1285  -0.0025   0.00166 -0.00003    -0.00 ns    -0.00
  d   15.9294   3.4648   -0.3060  -0.0356   0.03568 -0.00056    -0.04 cor    0.28
  f    0.3732   0.0701   -0.0134   0.0010  -0.00153  0.00002   -0.01
 sum  18.2051   4.9963   -0.4482  -0.0393   0.03581 -0.00057   -11.10 v+c  -10.82
 E_band         2.97589205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7385 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1798   0.6660   -0.0007   0.0036  -0.00000 -0.00000    23.10 s    -53.91
  p    1.6487   0.8969   -0.1277   0.0065   0.00177 -0.00009    -0.18 ns     0.26
  d   17.2943   4.5465   -0.7785   0.3489   0.14280 -0.00417    -2.92 cor  -53.66
  f    0.3620   0.0675   -0.0117   0.0012  -0.00146  0.00002   -0.01
 sum  19.4847   6.1769   -0.9186   0.3603   0.14311 -0.00423    19.99 v+c  -33.67
 E_band         3.70186183 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7385 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1828   1.0188    0.0046  -0.0024  -0.00000  0.00000    -6.43 s      0.01
  p    1.2789   1.5248   -0.0353  -0.0082   0.00125  0.00000     0.04 ns     0.00
  d    1.8032   0.3608   -0.0348   0.0032  -0.00645 -0.00012    -0.03 cor    0.01
  f    0.3525   0.0640   -0.0129   0.0010  -0.00150  0.00002   -0.01
 sum   3.6174   2.9685   -0.0785  -0.0065  -0.00670 -0.00010    -6.44 v+c   -6.43
 E_band         1.38376397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7385 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1831   0.5719   -0.0011  -0.0021   0.00000  0.00000   -10.40 s      0.14
  p    1.9019   0.7519   -0.1596  -0.0011   0.00182 -0.00004    -0.04 ns    -0.00
  d   12.9349   2.4617   -0.4601  -0.0172   0.02545 -0.00114    -0.17 cor    0.14
  f    0.3836   0.0727   -0.0138   0.0010  -0.00154  0.00002   -0.01
 sum  15.4036   3.8583   -0.6346  -0.0194   0.02573 -0.00116   -10.62 v+c  -10.48
 E_band         2.27545780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7385 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1794   0.6245   -0.0002  -0.0022   0.00000  0.00000   -11.04 s      0.28
  p    1.7231   0.8370   -0.1285  -0.0025   0.00166 -0.00003    -0.00 ns    -0.00
  d   15.9294   3.4648   -0.3060  -0.0356   0.03568 -0.00056    -0.04 cor    0.28
  f    0.3732   0.0701   -0.0134   0.0010  -0.00153  0.00002   -0.01
 sum  18.2051   4.9963   -0.4482  -0.0393   0.03581 -0.00057   -11.10 v+c  -10.82
 E_band         2.97589205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7385 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1798   0.6660   -0.0007   0.0036  -0.00000 -0.00000    23.10 s    -53.91
  p    1.6487   0.8969   -0.1277   0.0065   0.00177 -0.00009    -0.18 ns     0.26
  d   17.2943   4.5465   -0.7785   0.3489   0.14280 -0.00417    -2.92 cor  -53.66
  f    0.3620   0.0675   -0.0117   0.0012  -0.00146  0.00002   -0.01
 sum  19.4847   6.1769   -0.9186   0.3603   0.14311 -0.00423    19.99 v+c  -33.67
 E_band         3.70186183 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.3554   9.0000             0.1476           -0.00303
 E_band         5.16848782 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968476484095184     
 <SCF>:   QEL    21.858315212993915     
 <SCF>:   QEL    22.996319823459775     
 <SCF>:   QEL    24.176888479451119     
 <SCF>:   QEL    12.968476484095161     
 <SCF>:   QEL    21.858315212993922     
 <SCF>:   QEL    22.996319823459768     
 <SCF>:   QEL    24.176888479451147     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96848  -0.03152  -0.00000    1  -0.00000   0.00000
       2   721  22  21.85832  -0.14168  -0.00000    1  -0.00000   0.00000
       3   721  23  22.99632  -0.00368  -0.00000    1  -0.00000   0.00000
       4   721  24  24.17689   0.17689  -0.00000    1  -0.00000   0.00000
       5   721  13  12.96848  -0.03152   0.00000    2   0.00000   0.00000
       6   721  22  21.85832  -0.14168  -0.00000    2   0.00000   0.00000
       7   721  23  22.99632  -0.00368  -0.00000    2   0.00000   0.00000
       8   721  24  24.17689   0.17689  -0.00000    2   0.00000   0.00000

     total energy       -3090.26554817

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.763609
 *******************************************************************************

     rms-error for type  1:  V =  7.9053D-01     B =  3.3449D-03
     rms-error for type  2:  V =  8.7780D-01     B =  5.0265D-03
     rms-error for type  3:  V =  3.4415D-01     B =  8.5447D-03
     rms-error for type  4:  V =  1.2781D+00     B =  4.0055D-02
     rms-error for type  5:  V =  7.9053D-01     B =  3.3449D-03
     rms-error for type  6:  V =  8.7780D-01     B =  5.0265D-03
     rms-error for type  7:  V =  3.4415D-01     B =  8.5447D-03
     rms-error for type  8:  V =  1.2781D+00     B =  4.0055D-02
     iter.   4     average:  V =  1.2781D+00     B =  4.0055D-02

     execution time for last iteration         8.756 sec


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


 *******************************************************************************
   4 ERR 0.128E+01 0.401E-01 EF  0.73852 -0.00614 D  28.355 M   0.1476  -0.0030
     ETOT      -3090.26554817    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.578

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.285888     2     2    core     -
          Al     1  13   2  s  1/2      -6.637764     2     4    core     -
          Al     1  13   2  p  1/2      -3.882852
          Al     1  13   2  p  3/2      -3.850546     6    10    core     -

          Ti     2  22   1  s  1/2    -355.536931     2     2    core     -
          Ti     2  22   2  s  1/2     -38.033476     2     4    core     -
          Ti     2  22   2  p  1/2     -31.590580
          Ti     2  22   2  p  3/2     -31.167524     6    10    core     -
          Ti     2  22   3  s  1/2      -3.304862     2    12    core     -
          Ti     2  22   3  p  1/2      -1.625697
          Ti     2  22   3  p  3/2      -1.578112     6    18    core     -

          V      3  23   1  s  1/2    -391.952701     2     2    core     -
          V      3  23   2  s  1/2     -42.889498     2     4    core     -
          V      3  23   2  p  1/2     -36.015592
          V      3  23   2  p  3/2     -35.495206     6    10    core     -
          V      3  23   3  s  1/2      -3.873187     2    12    core     -
          V      3  23   3  p  1/2      -2.021722
          V      3  23   3  p  3/2      -1.960916     6    18    core     -

          Cr     4  24   1  s  1/2    -430.223608     2     2    core     -
          Cr     4  24   2  s  1/2     -48.008642     2     4    core     -
          Cr     4  24   2  p  1/2     -40.704220
          Cr     4  24   2  p  3/2     -40.070078     6    10    core     -
          Cr     4  24   3  s  1/2      -4.433114     2    12    core     -
          Cr     4  24   3  p  1/2      -2.406810
          Cr     4  24   3  p  3/2      -2.330541     6    18    core     -

          Al     5  13   1  s  1/2    -109.285888     2     2    core     -
          Al     5  13   2  s  1/2      -6.637764     2     4    core     -
          Al     5  13   2  p  1/2      -3.882852
          Al     5  13   2  p  3/2      -3.850546     6    10    core     -

          Ti     6  22   1  s  1/2    -355.536931     2     2    core     -
          Ti     6  22   2  s  1/2     -38.033476     2     4    core     -
          Ti     6  22   2  p  1/2     -31.590580
          Ti     6  22   2  p  3/2     -31.167524     6    10    core     -
          Ti     6  22   3  s  1/2      -3.304862     2    12    core     -
          Ti     6  22   3  p  1/2      -1.625697
          Ti     6  22   3  p  3/2      -1.578112     6    18    core     -

          V      7  23   1  s  1/2    -391.952701     2     2    core     -
          V      7  23   2  s  1/2     -42.889498     2     4    core     -
          V      7  23   2  p  1/2     -36.015592
          V      7  23   2  p  3/2     -35.495206     6    10    core     -
          V      7  23   3  s  1/2      -3.873187     2    12    core     -
          V      7  23   3  p  1/2      -2.021722
          V      7  23   3  p  3/2      -1.960916     6    18    core     -

          Cr     8  24   1  s  1/2    -430.223608     2     2    core     -
          Cr     8  24   2  s  1/2     -48.008642     2     4    core     -
          Cr     8  24   2  p  1/2     -40.704220
          Cr     8  24   2  p  3/2     -40.070078     6    10    core     -
          Cr     8  24   3  s  1/2      -4.433114     2    12    core     -
          Cr     8  24   3  p  1/2      -2.406810
          Cr     8  24   3  p  3/2      -2.330541     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28589444      -345267.936    -0.997
   1   1s1/2  1/2  -1   2    -109.28588105       345267.954     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.63777174       -23325.098    -1.000
   1   2s1/2  1/2  -1   3      -6.63775595        23325.095     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.85055572        -3541.692    -1.000
   1   2p3/2 -1/2  -2   3      -3.85054944        -1181.140    -0.333
   1   2p1/2 -1/2   1   5      -3.88284877        -6001.075     0.332
   1   2p3/2  1/2  -2   3      -3.85054316         1179.989     0.334
   1   2p1/2  1/2   1   3      -3.88285504         6002.224    -0.333
   1   2p3/2  3/2  -2   3      -3.85053688         3541.694     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.53693254     -1761374.547    -0.992
   2   1s1/2  1/2  -1   2    -355.53692985      1761374.544     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.03349732      -154129.583    -0.999
   2   2s1/2  1/2  -1   2     -38.03345499       154129.800     0.999
                                                      0.217    -0.000

   2   2p3/2 -3/2  -2  10     -31.16754089       -25849.025    -0.998
   2   2p3/2 -1/2  -2   4     -31.16752952        -8616.930    -0.333
   2   2p1/2 -1/2   1   5     -31.59057472       -45072.259     0.332
   2   2p3/2  1/2  -2   3     -31.16751816         8615.766     0.333
   2   2p1/2  1/2   1   3     -31.59058588        45073.385    -0.332
   2   2p3/2  3/2  -2   2     -31.16750679        25849.062     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.30492412       -21083.981    -1.000
   2   3s1/2  1/2  -1   3      -3.30480062        21083.957     1.000
                                                     -0.024     0.000

   2   3p3/2 -3/2  -2  14      -1.57817360        -2935.026    -1.000
   2   3p3/2 -1/2  -2   4      -1.57813274         -980.468    -0.331
   2   3p1/2 -1/2   1   5      -1.62567661        -5131.361     0.331
   2   3p3/2  1/2  -2   3      -1.57809195          976.229     0.336
   2   3p1/2  1/2   1   3      -1.62571745         5135.606    -0.335
   2   3p3/2  3/2  -2   3      -1.57805124         2935.018     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.188
                                      (S)             0.190
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000095

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.95270361     -2023759.762    -0.991
   3   1s1/2  1/2  -1   2    -391.95269896      2023759.775     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.88954513      -180162.270    -0.998
   3   2s1/2  1/2  -1   3     -42.88945150       180162.763     0.998
                                                      0.493    -0.000

   3   2p3/2 -3/2  -2   9     -35.49524373       -30280.346    -0.998
   3   2p3/2 -1/2  -2   3     -35.49521872       -10094.682    -0.333
   3   2p1/2 -1/2   1   5     -36.01557957       -53020.097     0.332
   3   2p3/2  1/2  -2   3     -35.49519372        10092.243     0.333
   3   2p1/2  1/2   1   3     -36.01560409        53022.452    -0.332
   3   2p3/2  3/2  -2   2     -35.49516872        30280.430     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.87331070       -25226.198    -1.000
   3   3s1/2  1/2  -1   3      -3.87306251        25226.076     1.000
                                                     -0.122     0.000

   3   3p3/2 -3/2  -2  14      -1.96103796        -3562.812    -1.000
   3   3p3/2 -1/2  -2   4      -1.96095627        -1191.647    -0.330
   3   3p1/2 -1/2   1   5      -2.02168182        -6255.569     0.329
   3   3p3/2  1/2  -2   3      -1.96087480         1183.598     0.337
   3   3p1/2  1/2   1   3      -2.02176348         6263.646    -0.337
   3   3p3/2  3/2  -2   3      -1.96079354         3562.783     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.381
                                      (S)             0.384
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000082

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22350331     -2312250.492    -0.990
   4   1s1/2  1/2  -1   2    -430.22371367      2312247.540     0.990
                                                     -2.953     0.000

   4   2s1/2 -1/2  -1   7     -48.00113939      -209261.609    -0.998
   4   2s1/2  1/2  -1   3     -48.01614682       209179.463     0.998
                                                    -82.147     0.000

   4   2p3/2 -3/2  -2   9     -40.06417032       -35220.436    -0.998
   4   2p3/2 -1/2  -2   4     -40.06806172       -11559.436    -0.349
   4   2p1/2 -1/2   1   5     -40.70619519       -62101.711     0.348
   4   2p3/2  1/2  -2   3     -40.07200004        11926.271     0.316
   4   2p1/2  1/2   1   3     -40.70234204        61748.970    -0.315
   4   2p3/2  3/2  -2   3     -40.07598703        35206.551     0.998
                                                      0.210     0.000

   4   3s1/2 -1/2  -1  11      -4.41527919       -29826.314    -1.000
   4   3s1/2  1/2  -1   3      -4.45095015        29858.063     1.000
                                                     31.749    -0.000

   4   3p3/2 -3/2  -2  13      -2.31315002        -4255.605    -1.000
   4   3p3/2 -1/2  -2   4      -2.32177506        -1167.560    -0.642
   4   3p1/2 -1/2   1   5      -2.41560149        -7775.761     0.642
   4   3p3/2  1/2  -2   4      -2.33240551         2323.949    -0.130
   4   3p1/2  1/2   1   4      -2.40492434         6612.152     0.130
   4   3p3/2  3/2  -2   3      -2.34793461         4262.868     1.000
                                                      0.043    -0.000

  ---------------------------------------------------------
                                                    -53.098
                                      (S)           -53.350
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.28589444      -345267.936    -0.997
   5   1s1/2  1/2  -1   2    -109.28588105       345267.954     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.63777174       -23325.098    -1.000
   5   2s1/2  1/2  -1   3      -6.63775595        23325.095     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  19      -3.85055572        -3541.692    -1.000
   5   2p3/2 -1/2  -2   3      -3.85054944        -1181.140    -0.333
   5   2p1/2 -1/2   1   5      -3.88284877        -6001.075     0.332
   5   2p3/2  1/2  -2   3      -3.85054316         1179.989     0.334
   5   2p1/2  1/2   1   3      -3.88285504         6002.224    -0.333
   5   2p3/2  3/2  -2   3      -3.85053688         3541.694     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.53693254     -1761374.547    -0.992
   6   1s1/2  1/2  -1   2    -355.53692985      1761374.544     0.992
                                                     -0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.03349732      -154129.583    -0.999
   6   2s1/2  1/2  -1   2     -38.03345499       154129.800     0.999
                                                      0.217    -0.000

   6   2p3/2 -3/2  -2  10     -31.16754089       -25849.025    -0.998
   6   2p3/2 -1/2  -2   4     -31.16752952        -8616.930    -0.333
   6   2p1/2 -1/2   1   5     -31.59057472       -45072.259     0.332
   6   2p3/2  1/2  -2   3     -31.16751816         8615.766     0.333
   6   2p1/2  1/2   1   3     -31.59058588        45073.385    -0.332
   6   2p3/2  3/2  -2   2     -31.16750679        25849.062     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.30492412       -21083.981    -1.000
   6   3s1/2  1/2  -1   3      -3.30480062        21083.957     1.000
                                                     -0.024     0.000

   6   3p3/2 -3/2  -2  14      -1.57817360        -2935.026    -1.000
   6   3p3/2 -1/2  -2   4      -1.57813274         -980.468    -0.331
   6   3p1/2 -1/2   1   5      -1.62567661        -5131.361     0.331
   6   3p3/2  1/2  -2   3      -1.57809195          976.229     0.336
   6   3p1/2  1/2   1   3      -1.62571745         5135.606    -0.335
   6   3p3/2  3/2  -2   3      -1.57805124         2935.018     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.188
                                      (S)             0.190
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000095

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.95270361     -2023759.762    -0.991
   7   1s1/2  1/2  -1   2    -391.95269896      2023759.775     0.991
                                                      0.013    -0.000

   7   2s1/2 -1/2  -1   7     -42.88954513      -180162.270    -0.998
   7   2s1/2  1/2  -1   3     -42.88945150       180162.763     0.998
                                                      0.493    -0.000

   7   2p3/2 -3/2  -2   9     -35.49524373       -30280.346    -0.998
   7   2p3/2 -1/2  -2   3     -35.49521872       -10094.682    -0.333
   7   2p1/2 -1/2   1   5     -36.01557957       -53020.097     0.332
   7   2p3/2  1/2  -2   3     -35.49519372        10092.243     0.333
   7   2p1/2  1/2   1   3     -36.01560409        53022.452    -0.332
   7   2p3/2  3/2  -2   2     -35.49516872        30280.430     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.87331070       -25226.198    -1.000
   7   3s1/2  1/2  -1   3      -3.87306251        25226.076     1.000
                                                     -0.122     0.000

   7   3p3/2 -3/2  -2  14      -1.96103796        -3562.812    -1.000
   7   3p3/2 -1/2  -2   4      -1.96095627        -1191.647    -0.330
   7   3p1/2 -1/2   1   5      -2.02168182        -6255.569     0.329
   7   3p3/2  1/2  -2   3      -1.96087480         1183.598     0.337
   7   3p1/2  1/2   1   3      -2.02176348         6263.646    -0.337
   7   3p3/2  3/2  -2   3      -1.96079354         3562.783     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.381
                                      (S)             0.384
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000082

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22350331     -2312250.492    -0.990
   8   1s1/2  1/2  -1   2    -430.22371367      2312247.540     0.990
                                                     -2.953     0.000

   8   2s1/2 -1/2  -1   7     -48.00113939      -209261.609    -0.998
   8   2s1/2  1/2  -1   3     -48.01614682       209179.463     0.998
                                                    -82.147     0.000

   8   2p3/2 -3/2  -2   9     -40.06417032       -35220.436    -0.998
   8   2p3/2 -1/2  -2   4     -40.06806172       -11559.436    -0.349
   8   2p1/2 -1/2   1   5     -40.70619519       -62101.711     0.348
   8   2p3/2  1/2  -2   3     -40.07200004        11926.271     0.316
   8   2p1/2  1/2   1   3     -40.70234204        61748.970    -0.315
   8   2p3/2  3/2  -2   3     -40.07598703        35206.551     0.998
                                                      0.210     0.000

   8   3s1/2 -1/2  -1  11      -4.41527919       -29826.314    -1.000
   8   3s1/2  1/2  -1   3      -4.45095015        29858.063     1.000
                                                     31.749    -0.000

   8   3p3/2 -3/2  -2  13      -2.31315002        -4255.605    -1.000
   8   3p3/2 -1/2  -2   4      -2.32177506        -1167.560    -0.642
   8   3p1/2 -1/2   1   5      -2.41560149        -7775.761     0.642
   8   3p3/2  1/2  -2   4      -2.33240551         2323.949    -0.130
   8   3p1/2  1/2   1   4      -2.40492434         6612.152     0.130
   8   3p3/2  3/2  -2   3      -2.34793461         4262.868     1.000
                                                      0.043    -0.000

  ---------------------------------------------------------
                                                    -53.098
                                      (S)           -53.350
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004014


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0337392505
                  INT       -0.0337392505     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006351692
                  INT       -0.0006351692     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000026751
                  INT       -0.0000026751     RAT   1.0000000000
 IT   2  charge   DNS       -0.0404729673
                  INT       -0.0404729673     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019554441
                  INT       -0.0019554441     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001828251
                  INT       -0.0001828251     RAT   1.0000000000
 IT   3  charge   DNS       -0.0241691821
                  INT       -0.0241691821     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040647837
                  INT       -0.0040647837     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000961602
                  INT       -0.0000961602     RAT   1.0000000000
 IT   4  charge   DNS       -0.0064902943
                  INT       -0.0064902943     RAT   1.0000000000
 IT   4  spin     DNS        0.0012877869
                  INT        0.0012877869     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000930952
                  INT       -0.0000930952     RAT   1.0000000000
 IT   5  charge   DNS       -0.0337392505
                  INT       -0.0337392505     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006351692
                  INT       -0.0006351692     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000026751
                  INT       -0.0000026751     RAT   1.0000000000
 IT   6  charge   DNS       -0.0404729673
                  INT       -0.0404729673     RAT   1.0000000000
 IT   6  spin     DNS       -0.0019554441
                  INT       -0.0019554441     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001828251
                  INT       -0.0001828251     RAT   1.0000000000
 IT   7  charge   DNS       -0.0241691821
                  INT       -0.0241691821     RAT   1.0000000000
 IT   7  spin     DNS       -0.0040647837
                  INT       -0.0040647837     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000961602
                  INT       -0.0000961602     RAT   1.0000000000
 IT   8  charge   DNS       -0.0064902943
                  INT       -0.0064902943     RAT   1.0000000000
 IT   8  spin     DNS        0.0012877869
                  INT        0.0012877869     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000930952
                  INT       -0.0000930952     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1045102673
 <SCF>:     TOTDOSEF    29.2717423357  TOTDOSEFX   29.2717423357

 <CHRDNS>:  TOTNOS       9.1045102673  DQ           0.1045102673
 <CHRDNS>:  TOTDOS      29.2717423357  TOTDOSX     29.2717423357


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.10451027 els.
 E_F CORRECTION     -0.00357035
 NEW FERMI ENERGY    0.73495017


  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    0.1840   1.0187    0.0036  -0.0024  -0.00000  0.00000    -6.38 s      0.01
  p    1.3494   1.5207   -0.0456  -0.0081   0.00131 -0.00000     0.04 ns     0.00
  d    1.8104   0.3579   -0.0358   0.0032  -0.00659 -0.00012    -0.03 cor    0.01
  f    0.3592   0.0636   -0.0141   0.0010  -0.00146  0.00002   -0.01
 sum   3.7030   2.9610   -0.0918  -0.0063  -0.00674 -0.00010    -6.39 v+c   -6.37
 E_band         1.37284720 [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    0.1888   0.5717   -0.0020  -0.0021   0.00000  0.00000   -10.26 s      0.19
  p    2.0668   0.7483   -0.1815  -0.0008   0.00185 -0.00004    -0.04 ns    -0.00
  d   13.2572   2.4850   -0.4776  -0.0174   0.02226 -0.00114    -0.18 cor    0.19
  f    0.3914   0.0723   -0.0152   0.0010  -0.00150  0.00002   -0.01
 sum  15.9043   3.8774   -0.6762  -0.0192   0.02262 -0.00117   -10.50 v+c  -10.31
 E_band         2.27682326 [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    0.1847   0.6232   -0.0011  -0.0022   0.00000  0.00000   -10.93 s      0.38
  p    1.8718   0.8314   -0.1491  -0.0023   0.00173 -0.00003    -0.01 ns    -0.00
  d   16.3547   3.4875   -0.3465  -0.0359   0.03399 -0.00057    -0.04 cor    0.38
  f    0.3801   0.0696   -0.0148   0.0010  -0.00148  0.00002   -0.01
 sum  18.7914   5.0117   -0.5115  -0.0394   0.03424 -0.00058   -11.00 v+c  -10.62
 E_band         2.97262082 [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    0.1851   0.6631   -0.0017   0.0035   0.00000 -0.00000    22.80 s    -53.35
  p    1.7926   0.8883   -0.1499   0.0067   0.00188 -0.00009    -0.18 ns     0.25
  d   17.7990   4.5316   -0.8968   0.3492   0.14770 -0.00435    -3.00 cor  -53.10
  f    0.3682   0.0669   -0.0130   0.0012  -0.00142  0.00002   -0.01
 sum  20.1449   6.1499   -1.0613   0.3607   0.14817 -0.00442    19.61 v+c  -33.49
 E_band         3.67149855 [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    0.1840   1.0187    0.0036  -0.0024  -0.00000  0.00000    -6.38 s      0.01
  p    1.3494   1.5207   -0.0456  -0.0081   0.00131 -0.00000     0.04 ns     0.00
  d    1.8104   0.3579   -0.0358   0.0032  -0.00659 -0.00012    -0.03 cor    0.01
  f    0.3592   0.0636   -0.0141   0.0010  -0.00146  0.00002   -0.01
 sum   3.7030   2.9610   -0.0918  -0.0063  -0.00674 -0.00010    -6.39 v+c   -6.37
 E_band         1.37284720 [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    0.1888   0.5717   -0.0020  -0.0021   0.00000  0.00000   -10.26 s      0.19
  p    2.0668   0.7483   -0.1815  -0.0008   0.00185 -0.00004    -0.04 ns    -0.00
  d   13.2572   2.4850   -0.4776  -0.0174   0.02226 -0.00114    -0.18 cor    0.19
  f    0.3914   0.0723   -0.0152   0.0010  -0.00150  0.00002   -0.01
 sum  15.9043   3.8774   -0.6762  -0.0192   0.02262 -0.00117   -10.50 v+c  -10.31
 E_band         2.27682326 [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    0.1847   0.6232   -0.0011  -0.0022   0.00000  0.00000   -10.93 s      0.38
  p    1.8718   0.8314   -0.1491  -0.0023   0.00173 -0.00003    -0.01 ns    -0.00
  d   16.3547   3.4875   -0.3465  -0.0359   0.03399 -0.00057    -0.04 cor    0.38
  f    0.3801   0.0696   -0.0148   0.0010  -0.00148  0.00002   -0.01
 sum  18.7914   5.0117   -0.5115  -0.0394   0.03424 -0.00058   -11.00 v+c  -10.62
 E_band         2.97262082 [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    0.1851   0.6631   -0.0017   0.0035   0.00000 -0.00000    22.80 s    -53.35
  p    1.7926   0.8883   -0.1499   0.0067   0.00188 -0.00009    -0.18 ns     0.25
  d   17.7990   4.5316   -0.8968   0.3492   0.14770 -0.00435    -3.00 cor  -53.10
  f    0.3682   0.0669   -0.0130   0.0012  -0.00142  0.00002   -0.01
 sum  20.1449   6.1499   -1.0613   0.3607   0.14817 -0.00442    19.61 v+c  -33.49
 E_band         3.67149855 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.2717   9.0000             0.1479           -0.00313
 E_band         5.14689491 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960961919274943     
 <SCF>:   QEL    21.877372511776485     
 <SCF>:   QEL    23.011738611089857     
 <SCF>:   QEL    24.149926957858746     
 <SCF>:   QEL    12.960961919274949     
 <SCF>:   QEL    21.877372511776482     
 <SCF>:   QEL    23.011738611089850     
 <SCF>:   QEL    24.149926957858710     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96096  -0.03904  -0.00000    1   0.00000  -0.00000
       2   721  22  21.87737  -0.12263   0.00000    1   0.00000  -0.00000
       3   721  23  23.01174   0.01174   0.00000    1   0.00000  -0.00000
       4   721  24  24.14993   0.14993  -0.00000    1   0.00000  -0.00000
       5   721  13  12.96096  -0.03904  -0.00000    2   0.00000  -0.00000
       6   721  22  21.87737  -0.12263   0.00000    2   0.00000  -0.00000
       7   721  23  23.01174   0.01174   0.00000    2   0.00000  -0.00000
       8   721  24  24.14993   0.14993  -0.00000    2   0.00000  -0.00000

     total energy       -3090.27135191

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.762576
 *******************************************************************************

     rms-error for type  1:  V =  8.5705D-01     B =  3.1460D-03
     rms-error for type  2:  V =  6.3029D-01     B =  4.6913D-03
     rms-error for type  3:  V =  2.9196D-01     B =  8.1077D-03
     rms-error for type  4:  V =  9.5143D-01     B =  3.8451D-02
     rms-error for type  5:  V =  8.5705D-01     B =  3.1460D-03
     rms-error for type  6:  V =  6.3029D-01     B =  4.6913D-03
     rms-error for type  7:  V =  2.9196D-01     B =  8.1077D-03
     rms-error for type  8:  V =  9.5143D-01     B =  3.8451D-02
     iter.   5     average:  V =  9.5143D-01     B =  3.8451D-02

     execution time for last iteration         9.500 sec


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


 *******************************************************************************
   5 ERR 0.951E+00 0.385E-01 EF  0.73495 -0.00357 D  29.272 M   0.1479  -0.0031
     ETOT      -3090.27135191    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.306978     2     2    core     -
          Al     1  13   2  s  1/2      -6.657489     2     4    core     -
          Al     1  13   2  p  1/2      -3.902502
          Al     1  13   2  p  3/2      -3.870183     6    10    core     -

          Ti     2  22   1  s  1/2    -355.576190     2     2    core     -
          Ti     2  22   2  s  1/2     -38.072066     2     4    core     -
          Ti     2  22   2  p  1/2     -31.629415
          Ti     2  22   2  p  3/2     -31.206335     6    10    core     -
          Ti     2  22   3  s  1/2      -3.329138     2    12    core     -
          Ti     2  22   3  p  1/2      -1.648370
          Ti     2  22   3  p  3/2      -1.600603     6    18    core     -

          V      3  23   1  s  1/2    -391.992511     2     2    core     -
          V      3  23   2  s  1/2     -42.928846     2     4    core     -
          V      3  23   2  p  1/2     -36.055218
          V      3  23   2  p  3/2     -35.534804     6    10    core     -
          V      3  23   3  s  1/2      -3.895691     2    12    core     -
          V      3  23   3  p  1/2      -2.042626
          V      3  23   3  p  3/2      -1.981592     6    18    core     -

          Cr     4  24   1  s  1/2    -430.247502     2     2    core     -
          Cr     4  24   2  s  1/2     -48.038882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.733864
          Cr     4  24   2  p  3/2     -40.099762     6    10    core     -
          Cr     4  24   3  s  1/2      -4.453331     2    12    core     -
          Cr     4  24   3  p  1/2      -2.425601
          Cr     4  24   3  p  3/2      -2.349111     6    18    core     -

          Al     5  13   1  s  1/2    -109.306978     2     2    core     -
          Al     5  13   2  s  1/2      -6.657489     2     4    core     -
          Al     5  13   2  p  1/2      -3.902502
          Al     5  13   2  p  3/2      -3.870183     6    10    core     -

          Ti     6  22   1  s  1/2    -355.576190     2     2    core     -
          Ti     6  22   2  s  1/2     -38.072066     2     4    core     -
          Ti     6  22   2  p  1/2     -31.629415
          Ti     6  22   2  p  3/2     -31.206335     6    10    core     -
          Ti     6  22   3  s  1/2      -3.329138     2    12    core     -
          Ti     6  22   3  p  1/2      -1.648370
          Ti     6  22   3  p  3/2      -1.600603     6    18    core     -

          V      7  23   1  s  1/2    -391.992511     2     2    core     -
          V      7  23   2  s  1/2     -42.928846     2     4    core     -
          V      7  23   2  p  1/2     -36.055218
          V      7  23   2  p  3/2     -35.534804     6    10    core     -
          V      7  23   3  s  1/2      -3.895691     2    12    core     -
          V      7  23   3  p  1/2      -2.042626
          V      7  23   3  p  3/2      -1.981592     6    18    core     -

          Cr     8  24   1  s  1/2    -430.247502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.038882     2     4    core     -
          Cr     8  24   2  p  1/2     -40.733864
          Cr     8  24   2  p  3/2     -40.099762     6    10    core     -
          Cr     8  24   3  s  1/2      -4.453331     2    12    core     -
          Cr     8  24   3  p  1/2      -2.425601
          Cr     8  24   3  p  3/2      -2.349111     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.30699015      -345269.807    -0.997
   1   1s1/2  1/2  -1   2    -109.30696562       345269.842     0.997
                                                      0.035    -0.000

   1   2s1/2 -1/2  -1  12      -6.65750384       -23331.231    -1.000
   1   2s1/2  1/2  -1   3      -6.65747476        23331.225     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.87020073        -3543.051    -1.000
   1   2p3/2 -1/2  -2   4      -3.87018912        -1182.084    -0.332
   1   2p1/2 -1/2   1   5      -3.90249596        -6002.858     0.332
   1   2p3/2  1/2  -2   3      -3.87017751         1179.955     0.334
   1   2p1/2  1/2   1   3      -3.90250756         6004.983    -0.334
   1   2p3/2  3/2  -2   3      -3.87016591         3543.055     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.57619280     -1761373.990    -0.992
   2   1s1/2  1/2  -1   2    -355.57618744      1761373.987     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.07210533      -154138.878    -0.999
   2   2s1/2  1/2  -1   3     -38.07202751       154139.275     0.999
                                                      0.397    -0.000

   2   2p3/2 -3/2  -2  10     -31.20636683       -25850.429    -0.998
   2   2p3/2 -1/2  -2   3     -31.20634587        -8617.894    -0.333
   2   2p1/2 -1/2   1   5     -31.62940504       -45074.168     0.332
   2   2p3/2  1/2  -2   3     -31.20632492         8615.748     0.333
   2   2p1/2  1/2   1   3     -31.62942562        45076.245    -0.332
   2   2p3/2  3/2  -2   2     -31.20630396        25850.497     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.32925227       -21132.131    -1.000
   2   3s1/2  1/2  -1   3      -3.32902426        21132.093     1.000
                                                     -0.038     0.000

   2   3p3/2 -3/2  -2  14      -1.60071601        -2945.845    -1.000
   2   3p3/2 -1/2  -2   4      -1.60064030         -985.893    -0.329
   2   3p1/2 -1/2   1   5      -1.64833250        -5148.080     0.329
   2   3p3/2  1/2  -2   3      -1.60056484          978.053     0.337
   2   3p1/2  1/2   1   3      -1.64840805         5155.928    -0.337
   2   3p3/2  3/2  -2   3      -1.60048961         2945.834     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.353
                                      (S)             0.356
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000179

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.99251582     -2023758.414    -0.991
   3   1s1/2  1/2  -1   2    -391.99250680      2023758.442     0.991
                                                      0.028    -0.000

   3   2s1/2 -1/2  -1   7     -42.92893606      -180173.394    -0.998
   3   2s1/2  1/2  -1   3     -42.92875540       180174.344     0.998
                                                      0.950    -0.000

   3   2p3/2 -3/2  -2   9     -35.53487686       -30281.940    -0.998
   3   2p3/2 -1/2  -2   3     -35.53482858       -10096.362    -0.332
   3   2p1/2 -1/2   1   5     -36.05519437       -53021.736     0.332
   3   2p3/2  1/2  -2   3     -35.53478031        10091.653     0.333
   3   2p1/2  1/2   1   3     -36.05524171        53026.282    -0.332
   3   2p3/2  3/2  -2   2     -35.53473204        30282.101     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.89593028       -25285.240    -1.000
   3   3s1/2  1/2  -1   3      -3.89545181        25285.005     1.000
                                                     -0.235     0.000

   3   3p3/2 -3/2  -2  14      -1.98182751        -3575.855    -1.000
   3   3p3/2 -1/2  -2   4      -1.98166954        -1199.792    -0.326
   3   3p1/2 -1/2   1   5      -2.04254788        -6274.165     0.326
   3   3p3/2  1/2  -2   3      -1.98151240         1184.268     0.340
   3   3p1/2  1/2   1   3      -2.04270538         6289.741    -0.340
   3   3p3/2  3/2  -2   3      -1.98135606         3575.801     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.739
                                      (S)             0.743
  *********************************************************


          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    -430.24740989     -2312238.888    -0.990
   4   1s1/2  1/2  -1   2    -430.24759450      2312236.093     0.990
                                                     -2.795     0.000

   4   2s1/2 -1/2  -1   7     -48.03164274      -209256.014    -0.998
   4   2s1/2  1/2  -1   3     -48.04612221       209176.563     0.998
                                                    -79.451     0.000

   4   2p3/2 -3/2  -2   9     -40.09406603       -35218.394    -0.998
   4   2p3/2 -1/2  -2   4     -40.09781956       -11565.056    -0.348
   4   2p1/2 -1/2   1   5     -40.73576677       -62092.453     0.347
   4   2p3/2  1/2  -2   3     -40.10161674        11918.736     0.317
   4   2p1/2  1/2   1   3     -40.73205197        61752.402    -0.316
   4   2p3/2  3/2  -2   3     -40.10545914        35204.967     0.998
                                                      0.203     0.000

   4   3s1/2 -1/2  -1  11      -4.43611613       -29880.941    -1.000
   4   3s1/2  1/2  -1   3      -4.47054550        29911.816     1.000
                                                     30.875    -0.000

   4   3p3/2 -3/2  -2  13      -2.33232505        -4267.995    -1.000
   4   3p3/2 -1/2  -2   4      -2.34073812        -1172.483    -0.634
   4   3p1/2 -1/2   1   5      -2.43399847        -7795.890     0.634
   4   3p3/2  1/2  -2   4      -2.35106035         2285.801    -0.112
   4   3p1/2  1/2   1   4      -2.42363097         6675.567     0.112
   4   3p3/2  3/2  -2   3      -2.36589867         4275.038     1.000
                                                      0.038    -0.000

  ---------------------------------------------------------
                                                    -51.130
                                      (S)           -51.371
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003767

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.30699015      -345269.807    -0.997
   5   1s1/2  1/2  -1   2    -109.30696562       345269.842     0.997
                                                      0.035    -0.000

   5   2s1/2 -1/2  -1  12      -6.65750384       -23331.231    -1.000
   5   2s1/2  1/2  -1   3      -6.65747476        23331.225     1.000
                                                     -0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.87020073        -3543.051    -1.000
   5   2p3/2 -1/2  -2   4      -3.87018912        -1182.084    -0.332
   5   2p1/2 -1/2   1   5      -3.90249596        -6002.858     0.332
   5   2p3/2  1/2  -2   3      -3.87017751         1179.955     0.334
   5   2p1/2  1/2   1   3      -3.90250756         6004.983    -0.334
   5   2p3/2  3/2  -2   3      -3.87016591         3543.055     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.57619280     -1761373.990    -0.992
   6   1s1/2  1/2  -1   2    -355.57618744      1761373.987     0.992
                                                     -0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.07210533      -154138.878    -0.999
   6   2s1/2  1/2  -1   3     -38.07202751       154139.275     0.999
                                                      0.397    -0.000

   6   2p3/2 -3/2  -2  10     -31.20636683       -25850.429    -0.998
   6   2p3/2 -1/2  -2   3     -31.20634587        -8617.894    -0.333
   6   2p1/2 -1/2   1   5     -31.62940504       -45074.168     0.332
   6   2p3/2  1/2  -2   3     -31.20632492         8615.748     0.333
   6   2p1/2  1/2   1   3     -31.62942562        45076.245    -0.332
   6   2p3/2  3/2  -2   2     -31.20630396        25850.497     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.32925227       -21132.131    -1.000
   6   3s1/2  1/2  -1   3      -3.32902426        21132.093     1.000
                                                     -0.038     0.000

   6   3p3/2 -3/2  -2  14      -1.60071601        -2945.845    -1.000
   6   3p3/2 -1/2  -2   4      -1.60064030         -985.893    -0.329
   6   3p1/2 -1/2   1   5      -1.64833250        -5148.080     0.329
   6   3p3/2  1/2  -2   3      -1.60056484          978.053     0.337
   6   3p1/2  1/2   1   3      -1.64840805         5155.928    -0.337
   6   3p3/2  3/2  -2   3      -1.60048961         2945.834     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.353
                                      (S)             0.356
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000179

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.99251582     -2023758.414    -0.991
   7   1s1/2  1/2  -1   2    -391.99250680      2023758.442     0.991
                                                      0.028    -0.000

   7   2s1/2 -1/2  -1   7     -42.92893606      -180173.394    -0.998
   7   2s1/2  1/2  -1   3     -42.92875540       180174.344     0.998
                                                      0.950    -0.000

   7   2p3/2 -3/2  -2   9     -35.53487686       -30281.940    -0.998
   7   2p3/2 -1/2  -2   3     -35.53482858       -10096.362    -0.332
   7   2p1/2 -1/2   1   5     -36.05519437       -53021.736     0.332
   7   2p3/2  1/2  -2   3     -35.53478031        10091.653     0.333
   7   2p1/2  1/2   1   3     -36.05524171        53026.282    -0.332
   7   2p3/2  3/2  -2   2     -35.53473204        30282.101     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  11      -3.89593028       -25285.240    -1.000
   7   3s1/2  1/2  -1   3      -3.89545181        25285.005     1.000
                                                     -0.235     0.000

   7   3p3/2 -3/2  -2  14      -1.98182751        -3575.855    -1.000
   7   3p3/2 -1/2  -2   4      -1.98166954        -1199.792    -0.326
   7   3p1/2 -1/2   1   5      -2.04254788        -6274.165     0.326
   7   3p3/2  1/2  -2   3      -1.98151240         1184.268     0.340
   7   3p1/2  1/2   1   3      -2.04270538         6289.741    -0.340
   7   3p3/2  3/2  -2   3      -1.98135606         3575.801     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.739
                                      (S)             0.743
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000156

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24740989     -2312238.888    -0.990
   8   1s1/2  1/2  -1   2    -430.24759450      2312236.093     0.990
                                                     -2.795     0.000

   8   2s1/2 -1/2  -1   7     -48.03164274      -209256.014    -0.998
   8   2s1/2  1/2  -1   3     -48.04612221       209176.563     0.998
                                                    -79.451     0.000

   8   2p3/2 -3/2  -2   9     -40.09406603       -35218.394    -0.998
   8   2p3/2 -1/2  -2   4     -40.09781956       -11565.056    -0.348
   8   2p1/2 -1/2   1   5     -40.73576677       -62092.453     0.347
   8   2p3/2  1/2  -2   3     -40.10161674        11918.736     0.317
   8   2p1/2  1/2   1   3     -40.73205197        61752.402    -0.316
   8   2p3/2  3/2  -2   3     -40.10545914        35204.967     0.998
                                                      0.203     0.000

   8   3s1/2 -1/2  -1  11      -4.43611613       -29880.941    -1.000
   8   3s1/2  1/2  -1   3      -4.47054550        29911.816     1.000
                                                     30.875    -0.000

   8   3p3/2 -3/2  -2  13      -2.33232505        -4267.995    -1.000
   8   3p3/2 -1/2  -2   4      -2.34073812        -1172.483    -0.634
   8   3p1/2 -1/2   1   5      -2.43399847        -7795.890     0.634
   8   3p3/2  1/2  -2   4      -2.35106035         2285.801    -0.112
   8   3p1/2  1/2   1   4      -2.42363097         6675.567     0.112
   8   3p3/2  3/2  -2   3      -2.36589867         4275.038     1.000
                                                      0.038    -0.000

  ---------------------------------------------------------
                                                    -51.130
                                      (S)           -51.371
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003767


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0342028688
                  INT       -0.0342028688     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006361807
                  INT       -0.0006361807     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000126568
                  INT       -0.0000126568     RAT   1.0000000000
 IT   2  charge   DNS       -0.0382167446
                  INT       -0.0382167446     RAT   1.0000000000
 IT   2  spin     DNS       -0.0026583915
                  INT       -0.0026583915     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001525915
                  INT       -0.0001525915     RAT   1.0000000000
 IT   3  charge   DNS       -0.0239615397
                  INT       -0.0239615397     RAT   1.0000000000
 IT   3  spin     DNS       -0.0045026436
                  INT       -0.0045026436     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000469525
                  INT       -0.0000469525     RAT   1.0000000000
 IT   4  charge   DNS       -0.0087988369
                  INT       -0.0087988369     RAT   1.0000000000
 IT   4  spin     DNS        0.0001138345
                  INT        0.0001138345     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000094456
                  INT        0.0000094456     RAT   1.0000000000
 IT   5  charge   DNS       -0.0342028688
                  INT       -0.0342028688     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006361807
                  INT       -0.0006361807     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000126568
                  INT       -0.0000126568     RAT   1.0000000000
 IT   6  charge   DNS       -0.0382167446
                  INT       -0.0382167446     RAT   1.0000000000
 IT   6  spin     DNS       -0.0026583915
                  INT       -0.0026583915     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001525915
                  INT       -0.0001525915     RAT   1.0000000000
 IT   7  charge   DNS       -0.0239615397
                  INT       -0.0239615397     RAT   1.0000000000
 IT   7  spin     DNS       -0.0045026436
                  INT       -0.0045026436     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000469525
                  INT       -0.0000469525     RAT   1.0000000000
 IT   8  charge   DNS       -0.0087988369
                  INT       -0.0087988369     RAT   1.0000000000
 IT   8  spin     DNS        0.0001138345
                  INT        0.0001138345     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000094456
                  INT        0.0000094456     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3455304136
 <SCF>:     TOTDOSEF    28.0857909904  TOTDOSEFX   28.0857909904

 <CHRDNS>:  TOTNOS       9.3455304136  DQ           0.3455304136
 <CHRDNS>:  TOTDOS      28.0857909904  TOTDOSX     28.0857909904


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.34553041 els.
 E_F CORRECTION     -0.01230268
 NEW FERMI ENERGY    0.72264750


  33 E= 0.7226 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1816   1.0195    0.0050  -0.0023  -0.00000  0.00000    -6.21 s      0.03
  p    1.2502   1.5098   -0.0314  -0.0079   0.00130  0.00000     0.04 ns     0.00
  d    1.7880   0.3482   -0.0321   0.0031  -0.00708 -0.00011    -0.03 cor    0.03
  f    0.3435   0.0623   -0.0111   0.0009  -0.00170  0.00002   -0.01
 sum   3.5634   2.9399   -0.0696  -0.0062  -0.00748 -0.00009    -6.22 v+c   -6.19
 E_band         1.33675735 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7226 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1801   0.5694   -0.0006  -0.0020   0.00000  0.00000   -10.02 s      0.36
  p    1.8274   0.7357   -0.1480  -0.0007   0.00208 -0.00005    -0.05 ns    -0.00
  d   12.9229   2.5250   -0.4289  -0.0190   0.03633 -0.00125    -0.20 cor    0.35
  f    0.3731   0.0707   -0.0118   0.0010  -0.00176  0.00002   -0.01
 sum  15.3035   3.9007   -0.5893  -0.0207   0.03665 -0.00127   -10.29 v+c   -9.93
 E_band         2.25558835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7226 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1779   0.6177    0.0001  -0.0022  -0.00000  0.00000   -10.78 s      0.74
  p    1.6771   0.8123   -0.1214  -0.0021   0.00189 -0.00003    -0.02 ns    -0.00
  d   15.7062   3.5236   -0.2143  -0.0392   0.04265 -0.00060    -0.04 cor    0.74
  f    0.3612   0.0678   -0.0116   0.0009  -0.00173  0.00002   -0.01
 sum  17.9224   5.0215   -0.3471  -0.0425   0.04281 -0.00061   -10.86 v+c  -10.12
 E_band         2.93552176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7226 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1795   0.6548   -0.0003   0.0034  -0.00000 -0.00000    21.66 s    -51.37
  p    1.6223   0.8629   -0.1226   0.0065   0.00201 -0.00009    -0.18 ns     0.24
  d   17.2314   4.5551   -0.6143   0.3454   0.15469 -0.00434    -3.03 cor  -51.13
  f    0.3491   0.0651   -0.0100   0.0012  -0.00166  0.00003   -0.01
 sum  19.3823   6.1379   -0.7472   0.3565   0.15504 -0.00441    18.44 v+c  -32.69
 E_band         3.61393477 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7226 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1816   1.0195    0.0050  -0.0023  -0.00000  0.00000    -6.21 s      0.03
  p    1.2502   1.5098   -0.0314  -0.0079   0.00130  0.00000     0.04 ns     0.00
  d    1.7880   0.3482   -0.0321   0.0031  -0.00708 -0.00011    -0.03 cor    0.03
  f    0.3435   0.0623   -0.0111   0.0009  -0.00170  0.00002   -0.01
 sum   3.5634   2.9399   -0.0696  -0.0062  -0.00748 -0.00009    -6.22 v+c   -6.19
 E_band         1.33675735 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7226 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1801   0.5694   -0.0006  -0.0020   0.00000  0.00000   -10.02 s      0.36
  p    1.8274   0.7357   -0.1480  -0.0007   0.00208 -0.00005    -0.05 ns    -0.00
  d   12.9229   2.5250   -0.4289  -0.0190   0.03633 -0.00125    -0.20 cor    0.35
  f    0.3731   0.0707   -0.0118   0.0010  -0.00176  0.00002   -0.01
 sum  15.3035   3.9007   -0.5893  -0.0207   0.03665 -0.00127   -10.29 v+c   -9.93
 E_band         2.25558835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7226 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1779   0.6177    0.0001  -0.0022  -0.00000  0.00000   -10.78 s      0.74
  p    1.6771   0.8123   -0.1214  -0.0021   0.00189 -0.00003    -0.02 ns    -0.00
  d   15.7062   3.5236   -0.2143  -0.0392   0.04265 -0.00060    -0.04 cor    0.74
  f    0.3612   0.0678   -0.0116   0.0009  -0.00173  0.00002   -0.01
 sum  17.9224   5.0215   -0.3471  -0.0425   0.04281 -0.00061   -10.86 v+c  -10.12
 E_band         2.93552176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7226 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1795   0.6548   -0.0003   0.0034  -0.00000 -0.00000    21.66 s    -51.37
  p    1.6223   0.8629   -0.1226   0.0065   0.00201 -0.00009    -0.18 ns     0.24
  d   17.2314   4.5551   -0.6143   0.3454   0.15469 -0.00434    -3.03 cor  -51.13
  f    0.3491   0.0651   -0.0100   0.0012  -0.00166  0.00003   -0.01
 sum  19.3823   6.1379   -0.7472   0.3565   0.15504 -0.00441    18.44 v+c  -32.69
 E_band         3.61393477 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.0858   9.0000             0.1435           -0.00319
 E_band         5.07090112 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.939868735430048     
 <SCF>:   QEL    21.900732967714987     
 <SCF>:   QEL    23.021482971086996     
 <SCF>:   QEL    24.137915325767857     
 <SCF>:   QEL    12.939868735430084     
 <SCF>:   QEL    21.900732967714962     
 <SCF>:   QEL    23.021482971086982     
 <SCF>:   QEL    24.137915325768066     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93987  -0.06013   0.00000    1  -0.00000   0.00000
       2   721  22  21.90073  -0.09927   0.00000    1  -0.00000   0.00000
       3   721  23  23.02148   0.02148   0.00000    1  -0.00000   0.00000
       4   721  24  24.13792   0.13792  -0.00000    1  -0.00000   0.00000
       5   721  13  12.93987  -0.06013   0.00000    2   0.00000  -0.00000
       6   721  22  21.90073  -0.09927  -0.00000    2   0.00000  -0.00000
       7   721  23  23.02148   0.02148   0.00000    2   0.00000  -0.00000
       8   721  24  24.13792   0.13792  -0.00000    2   0.00000  -0.00000

     total energy       -3090.28668008

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.759074
 *******************************************************************************

     rms-error for type  1:  V =  1.0174D+00     B =  2.7525D-03
     rms-error for type  2:  V =  2.9440D-01     B =  4.5194D-03
     rms-error for type  3:  V =  2.7557D-01     B =  7.6720D-03
     rms-error for type  4:  V =  7.5804D-01     B =  3.5259D-02
     rms-error for type  5:  V =  1.0174D+00     B =  2.7525D-03
     rms-error for type  6:  V =  2.9440D-01     B =  4.5194D-03
     rms-error for type  7:  V =  2.7557D-01     B =  7.6720D-03
     rms-error for type  8:  V =  7.5804D-01     B =  3.5259D-02
     iter.   6     average:  V =  1.0174D+00     B =  3.5259D-02

     execution time for last iteration         8.771 sec


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


 *******************************************************************************
   6 ERR 0.102E+01 0.353E-01 EF  0.72265 -0.01230 D  28.086 M   0.1435  -0.0032
     ETOT      -3090.28668008    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.335093     2     2    core     -
          Al     1  13   2  s  1/2      -6.684150     2     4    core     -
          Al     1  13   2  p  1/2      -3.929049
          Al     1  13   2  p  3/2      -3.896715     6    10    core     -

          Ti     2  22   1  s  1/2    -355.617133     2     2    core     -
          Ti     2  22   2  s  1/2     -38.112950     2     4    core     -
          Ti     2  22   2  p  1/2     -31.670485
          Ti     2  22   2  p  3/2     -31.247385     6    10    core     -
          Ti     2  22   3  s  1/2      -3.354714     2    12    core     -
          Ti     2  22   3  p  1/2      -1.672205
          Ti     2  22   3  p  3/2      -1.624239     6    18    core     -

          V      3  23   1  s  1/2    -392.033717     2     2    core     -
          V      3  23   2  s  1/2     -42.970376     2     4    core     -
          V      3  23   2  p  1/2     -36.096947
          V      3  23   2  p  3/2     -35.576510     6    10    core     -
          V      3  23   3  s  1/2      -3.919395     2    12    core     -
          V      3  23   3  p  1/2      -2.064597
          V      3  23   3  p  3/2      -2.003317     6    18    core     -

          Cr     4  24   1  s  1/2    -430.268734     2     2    core     -
          Cr     4  24   2  s  1/2     -48.068837     2     4    core     -
          Cr     4  24   2  p  1/2     -40.762927
          Cr     4  24   2  p  3/2     -40.128886     6    10    core     -
          Cr     4  24   3  s  1/2      -4.474367     2    12    core     -
          Cr     4  24   3  p  1/2      -2.445120
          Cr     4  24   3  p  3/2      -2.368400     6    18    core     -

          Al     5  13   1  s  1/2    -109.335093     2     2    core     -
          Al     5  13   2  s  1/2      -6.684150     2     4    core     -
          Al     5  13   2  p  1/2      -3.929049
          Al     5  13   2  p  3/2      -3.896715     6    10    core     -

          Ti     6  22   1  s  1/2    -355.617133     2     2    core     -
          Ti     6  22   2  s  1/2     -38.112950     2     4    core     -
          Ti     6  22   2  p  1/2     -31.670485
          Ti     6  22   2  p  3/2     -31.247385     6    10    core     -
          Ti     6  22   3  s  1/2      -3.354714     2    12    core     -
          Ti     6  22   3  p  1/2      -1.672205
          Ti     6  22   3  p  3/2      -1.624239     6    18    core     -

          V      7  23   1  s  1/2    -392.033717     2     2    core     -
          V      7  23   2  s  1/2     -42.970376     2     4    core     -
          V      7  23   2  p  1/2     -36.096947
          V      7  23   2  p  3/2     -35.576510     6    10    core     -
          V      7  23   3  s  1/2      -3.919395     2    12    core     -
          V      7  23   3  p  1/2      -2.064597
          V      7  23   3  p  3/2      -2.003317     6    18    core     -

          Cr     8  24   1  s  1/2    -430.268734     2     2    core     -
          Cr     8  24   2  s  1/2     -48.068837     2     4    core     -
          Cr     8  24   2  p  1/2     -40.762927
          Cr     8  24   2  p  3/2     -40.128886     6    10    core     -
          Cr     8  24   3  s  1/2      -4.474367     2    12    core     -
          Cr     8  24   3  p  1/2      -2.445120
          Cr     8  24   3  p  3/2      -2.368400     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.33511221      -345272.008    -0.997
   1   1s1/2  1/2  -1   2    -109.33507386       345272.065     0.997
                                                      0.057    -0.000

   1   2s1/2 -1/2  -1  12      -6.68417286       -23338.608    -1.000
   1   2s1/2  1/2  -1   3      -6.68412731        23338.599     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.89674236        -3544.682    -1.000
   1   2p3/2 -1/2  -2   4      -3.89672413        -1183.236    -0.332
   1   2p1/2 -1/2   1   5      -3.92903975        -6004.976     0.331
   1   2p3/2  1/2  -2   3      -3.89670592         1179.896     0.335
   1   2p1/2  1/2   1   3      -3.92905795         6008.310    -0.334
   1   2p3/2  3/2  -2   3      -3.89668774         3544.688     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          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    -355.61713742     -1761372.621    -0.992
   2   1s1/2  1/2  -1   2    -355.61712888      1761372.618     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.11301297      -154147.849    -0.999
   2   2s1/2  1/2  -1   3     -38.11288745       154148.490     0.999
                                                      0.641    -0.000

   2   2p3/2 -3/2  -2  10     -31.24743522       -25851.676    -0.998
   2   2p3/2 -1/2  -2   3     -31.24740141        -8618.975    -0.333
   2   2p1/2 -1/2   1   5     -31.67046825       -45075.644     0.332
   2   2p3/2  1/2  -2   3     -31.24736760         8615.514     0.333
   2   2p1/2  1/2   1   3     -31.67050145        45078.995    -0.332
   2   2p3/2  3/2  -2   2     -31.24733380        25851.785     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.35489776       -21184.582    -1.000
   2   3s1/2  1/2  -1   3      -3.35452954        21184.525     1.000
                                                     -0.057     0.000

   2   3p3/2 -3/2  -2  14      -1.62442217        -2957.611    -1.000
   2   3p3/2 -1/2  -2   4      -1.62429957         -992.273    -0.326
   2   3p1/2 -1/2   1   5      -1.67214438        -5165.782     0.326
   2   3p3/2  1/2  -2   3      -1.62417759          979.603     0.340
   2   3p1/2  1/2   1   3      -1.67226648         5178.463    -0.340
   2   3p3/2  3/2  -2   3      -1.62405623         2957.595     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.576
                                      (S)             0.580
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000284

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03372439     -2023755.966    -0.991
   3   1s1/2  1/2  -1   2    -392.03371005      2023756.013     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.97052518      -180183.862    -0.998
   3   2s1/2  1/2  -1   3     -42.97022684       180185.433     0.998
                                                      1.571    -0.000

   3   2p3/2 -3/2  -2   9     -35.57662964       -30283.288    -0.998
   3   2p3/2 -1/2  -2   3     -35.57654995       -10098.362    -0.332
   3   2p1/2 -1/2   1   5     -36.09690785       -53022.578     0.331
   3   2p3/2  1/2  -2   3     -35.57647028        10090.591     0.333
   3   2p1/2  1/2   1   3     -36.09698598        53030.080    -0.332
   3   2p3/2  3/2  -2   3     -35.57639064        30283.554     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.91978951       -25349.104    -1.000
   3   3s1/2  1/2  -1   3      -3.91900097        25348.711     1.000
                                                     -0.392     0.000

   3   3p3/2 -3/2  -2  14      -2.00370575        -3589.962    -1.000
   3   3p3/2 -1/2  -2   4      -2.00344456        -1209.667    -0.322
   3   3p1/2 -1/2   1   5      -2.06446938        -6293.197     0.322
   3   3p3/2  1/2  -2   3      -2.00318560         1184.085     0.344
   3   3p1/2  1/2   1   3      -2.06472892         6318.865    -0.344
   3   3p3/2  3/2  -2   3      -2.00292880         3589.873     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.219
                                      (S)             1.225
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000250

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26865816     -2312223.835    -0.990
   4   1s1/2  1/2  -1   2    -430.26881082      2312221.238     0.990
                                                     -2.597     0.000

   4   2s1/2 -1/2  -1   7     -48.06193189      -209245.315    -0.998
   4   2s1/2  1/2  -1   3     -48.07574390       209169.284     0.998
                                                    -76.031     0.000

   4   2p3/2 -3/2  -2   9     -40.12345812       -35215.180    -0.998
   4   2p3/2 -1/2  -2   4     -40.12703731       -11571.963    -0.348
   4   2p1/2 -1/2   1   5     -40.76473755       -62079.658     0.346
   4   2p3/2  1/2  -2   3     -40.13065617        11909.025     0.317
   4   2p1/2  1/2   1   3     -40.76119753        61755.636    -0.316
   4   2p3/2  3/2  -2   3     -40.13431608        35202.334     0.998
                                                      0.194     0.000

   4   3s1/2 -1/2  -1  11      -4.45794554       -29937.295    -1.000
   4   3s1/2  1/2  -1   3      -4.49078847        29967.122     1.000
                                                     29.828    -0.000

   4   3p3/2 -3/2  -2  13      -2.35238925        -4280.871    -1.000
   4   3p3/2 -1/2  -2   4      -2.36052125        -1178.544    -0.623
   4   3p1/2 -1/2   1   5      -2.45302151        -7815.785     0.623
   4   3p3/2  1/2  -2   4      -2.37043872         2236.930    -0.090
   4   3p1/2  1/2   1   4      -2.44306049         6750.648     0.090
   4   3p3/2  3/2  -2   3      -2.38441182         4287.654     1.000
                                                      0.032    -0.000

  ---------------------------------------------------------
                                                    -48.575
                                      (S)           -48.801
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003483

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.33511221      -345272.008    -0.997
   5   1s1/2  1/2  -1   2    -109.33507386       345272.065     0.997
                                                      0.057    -0.000

   5   2s1/2 -1/2  -1  12      -6.68417286       -23338.608    -1.000
   5   2s1/2  1/2  -1   3      -6.68412731        23338.599     1.000
                                                     -0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.89674236        -3544.682    -1.000
   5   2p3/2 -1/2  -2   4      -3.89672413        -1183.236    -0.332
   5   2p1/2 -1/2   1   5      -3.92903975        -6004.976     0.331
   5   2p3/2  1/2  -2   3      -3.89670592         1179.896     0.335
   5   2p1/2  1/2   1   3      -3.92905795         6008.310    -0.334
   5   2p3/2  3/2  -2   3      -3.89668774         3544.688     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.61713742     -1761372.621    -0.992
   6   1s1/2  1/2  -1   2    -355.61712888      1761372.618     0.992
                                                     -0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.11301297      -154147.849    -0.999
   6   2s1/2  1/2  -1   3     -38.11288745       154148.490     0.999
                                                      0.641    -0.000

   6   2p3/2 -3/2  -2  10     -31.24743522       -25851.676    -0.998
   6   2p3/2 -1/2  -2   3     -31.24740141        -8618.975    -0.333
   6   2p1/2 -1/2   1   5     -31.67046825       -45075.644     0.332
   6   2p3/2  1/2  -2   3     -31.24736760         8615.514     0.333
   6   2p1/2  1/2   1   3     -31.67050145        45078.995    -0.332
   6   2p3/2  3/2  -2   2     -31.24733380        25851.785     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.35489776       -21184.582    -1.000
   6   3s1/2  1/2  -1   3      -3.35452954        21184.525     1.000
                                                     -0.057     0.000

   6   3p3/2 -3/2  -2  14      -1.62442217        -2957.611    -1.000
   6   3p3/2 -1/2  -2   4      -1.62429957         -992.273    -0.326
   6   3p1/2 -1/2   1   5      -1.67214438        -5165.782     0.326
   6   3p3/2  1/2  -2   3      -1.62417759          979.603     0.340
   6   3p1/2  1/2   1   3      -1.67226648         5178.463    -0.340
   6   3p3/2  3/2  -2   3      -1.62405623         2957.595     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.576
                                      (S)             0.580
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000284

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.03372439     -2023755.966    -0.991
   7   1s1/2  1/2  -1   2    -392.03371005      2023756.013     0.991
                                                      0.047    -0.000

   7   2s1/2 -1/2  -1   7     -42.97052518      -180183.862    -0.998
   7   2s1/2  1/2  -1   3     -42.97022684       180185.433     0.998
                                                      1.571    -0.000

   7   2p3/2 -3/2  -2   9     -35.57662964       -30283.288    -0.998
   7   2p3/2 -1/2  -2   3     -35.57654995       -10098.362    -0.332
   7   2p1/2 -1/2   1   5     -36.09690785       -53022.578     0.331
   7   2p3/2  1/2  -2   3     -35.57647028        10090.591     0.333
   7   2p1/2  1/2   1   3     -36.09698598        53030.080    -0.332
   7   2p3/2  3/2  -2   3     -35.57639064        30283.554     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.91978951       -25349.104    -1.000
   7   3s1/2  1/2  -1   3      -3.91900097        25348.711     1.000
                                                     -0.392     0.000

   7   3p3/2 -3/2  -2  14      -2.00370575        -3589.962    -1.000
   7   3p3/2 -1/2  -2   4      -2.00344456        -1209.667    -0.322
   7   3p1/2 -1/2   1   5      -2.06446938        -6293.197     0.322
   7   3p3/2  1/2  -2   3      -2.00318560         1184.085     0.344
   7   3p1/2  1/2   1   3      -2.06472892         6318.865    -0.344
   7   3p3/2  3/2  -2   3      -2.00292880         3589.873     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.219
                                      (S)             1.225
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000250

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26865816     -2312223.835    -0.990
   8   1s1/2  1/2  -1   2    -430.26881082      2312221.238     0.990
                                                     -2.597     0.000

   8   2s1/2 -1/2  -1   7     -48.06193189      -209245.315    -0.998
   8   2s1/2  1/2  -1   3     -48.07574390       209169.284     0.998
                                                    -76.031     0.000

   8   2p3/2 -3/2  -2   9     -40.12345812       -35215.180    -0.998
   8   2p3/2 -1/2  -2   4     -40.12703731       -11571.963    -0.348
   8   2p1/2 -1/2   1   5     -40.76473755       -62079.658     0.346
   8   2p3/2  1/2  -2   3     -40.13065617        11909.025     0.317
   8   2p1/2  1/2   1   3     -40.76119753        61755.636    -0.316
   8   2p3/2  3/2  -2   3     -40.13431608        35202.334     0.998
                                                      0.194     0.000

   8   3s1/2 -1/2  -1  11      -4.45794554       -29937.295    -1.000
   8   3s1/2  1/2  -1   3      -4.49078847        29967.122     1.000
                                                     29.828    -0.000

   8   3p3/2 -3/2  -2  13      -2.35238925        -4280.871    -1.000
   8   3p3/2 -1/2  -2   4      -2.36052125        -1178.544    -0.623
   8   3p1/2 -1/2   1   5      -2.45302151        -7815.785     0.623
   8   3p3/2  1/2  -2   4      -2.37043872         2236.930    -0.090
   8   3p1/2  1/2   1   4      -2.44306049         6750.648     0.090
   8   3p3/2  3/2  -2   3      -2.38441182         4287.654     1.000
                                                      0.032    -0.000

  ---------------------------------------------------------
                                                    -48.575
                                      (S)           -48.801
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003483


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0333887851
                  INT       -0.0333887851     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005878562
                  INT       -0.0005878562     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000126112
                  INT       -0.0000126112     RAT   1.0000000000
 IT   2  charge   DNS       -0.0370073153
                  INT       -0.0370073153     RAT   1.0000000000
 IT   2  spin     DNS       -0.0025881021
                  INT       -0.0025881021     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001528302
                  INT       -0.0001528302     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225308558
                  INT       -0.0225308558     RAT   1.0000000000
 IT   3  spin     DNS       -0.0044312389
                  INT       -0.0044312389     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000423489
                  INT       -0.0000423489     RAT   1.0000000000
 IT   4  charge   DNS       -0.0070693051
                  INT       -0.0070693051     RAT   1.0000000000
 IT   4  spin     DNS        0.0002831108
                  INT        0.0002831108     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000267640
                  INT        0.0000267640     RAT   1.0000000000
 IT   5  charge   DNS       -0.0333887851
                  INT       -0.0333887851     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005878562
                  INT       -0.0005878562     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000126112
                  INT       -0.0000126112     RAT   1.0000000000
 IT   6  charge   DNS       -0.0370073153
                  INT       -0.0370073153     RAT   1.0000000000
 IT   6  spin     DNS       -0.0025881021
                  INT       -0.0025881021     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001528302
                  INT       -0.0001528302     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225308558
                  INT       -0.0225308558     RAT   1.0000000000
 IT   7  spin     DNS       -0.0044312389
                  INT       -0.0044312389     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000423489
                  INT       -0.0000423489     RAT   1.0000000000
 IT   8  charge   DNS       -0.0070693051
                  INT       -0.0070693051     RAT   1.0000000000
 IT   8  spin     DNS        0.0002831108
                  INT        0.0002831108     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000267640
                  INT        0.0000267640     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3560225450
 <SCF>:     TOTDOSEF    29.0830690809  TOTDOSEFX   29.0830690809

 <CHRDNS>:  TOTNOS       9.3560225450  DQ           0.3560225450
 <CHRDNS>:  TOTDOS      29.0830690809  TOTDOSX     29.0830690809


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.35602254 els.
 E_F CORRECTION     -0.01224157
 NEW FERMI ENERGY    0.71040592


  33 E= 0.7104 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1848   1.0238    0.0043  -0.0022  -0.00000  0.00000    -5.91 s      0.05
  p    1.3342   1.5048   -0.0396  -0.0074   0.00134  0.00000     0.03 ns     0.00
  d    1.7932   0.3409   -0.0314   0.0029  -0.00742 -0.00010    -0.03 cor    0.05
  f    0.3477   0.0612   -0.0114   0.0009  -0.00176  0.00002   -0.01
 sum   3.6599   2.9307   -0.0781  -0.0058  -0.00784 -0.00008    -5.92 v+c   -5.87
 E_band         1.30264606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7104 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1881   0.5663   -0.0012  -0.0020   0.00000  0.00000    -9.59 s      0.58
  p    1.9958   0.7185   -0.1622  -0.0001   0.00227 -0.00005    -0.06 ns    -0.00
  d   13.2861   2.5683   -0.4252  -0.0203   0.03951 -0.00124    -0.20 cor    0.58
  f    0.3768   0.0690   -0.0122   0.0009  -0.00182  0.00002   -0.01
 sum  15.8468   3.9221   -0.6009  -0.0214   0.03996 -0.00127    -9.87 v+c   -9.29
 E_band         2.23179890 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7104 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1864   0.6112   -0.0006  -0.0021   0.00000  0.00000   -10.47 s      1.23
  p    1.8476   0.7883   -0.1381  -0.0014   0.00210 -0.00004    -0.03 ns    -0.01
  d   16.1528   3.5620   -0.2049  -0.0418   0.04487 -0.00055    -0.02 cor    1.22
  f    0.3634   0.0660   -0.0119   0.0009  -0.00178  0.00002   -0.01
 sum  18.5501   5.0276   -0.3554  -0.0445   0.04520 -0.00057   -10.54 v+c   -9.32
 E_band         2.89503969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7104 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6452   -0.0011   0.0032  -0.00000 -0.00000    20.34 s    -48.80
  p    1.7987   0.8324   -0.1418   0.0067   0.00228 -0.00010    -0.18 ns     0.23
  d   17.7718   4.5788   -0.6405   0.3412   0.16509 -0.00428    -3.02 cor  -48.57
  f    0.3503   0.0631   -0.0103   0.0011  -0.00170  0.00002   -0.01
 sum  20.1093   6.1196   -0.7937   0.3521   0.16566 -0.00436    17.12 v+c  -31.45
 E_band         3.55203806 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7104 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1848   1.0238    0.0043  -0.0022  -0.00000  0.00000    -5.91 s      0.05
  p    1.3342   1.5048   -0.0396  -0.0074   0.00134  0.00000     0.03 ns     0.00
  d    1.7932   0.3409   -0.0314   0.0029  -0.00742 -0.00010    -0.03 cor    0.05
  f    0.3477   0.0612   -0.0114   0.0009  -0.00176  0.00002   -0.01
 sum   3.6599   2.9307   -0.0781  -0.0058  -0.00784 -0.00008    -5.92 v+c   -5.87
 E_band         1.30264606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7104 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1881   0.5663   -0.0012  -0.0020   0.00000  0.00000    -9.59 s      0.58
  p    1.9958   0.7185   -0.1622  -0.0001   0.00227 -0.00005    -0.06 ns    -0.00
  d   13.2861   2.5683   -0.4252  -0.0203   0.03951 -0.00124    -0.20 cor    0.58
  f    0.3768   0.0690   -0.0122   0.0009  -0.00182  0.00002   -0.01
 sum  15.8468   3.9221   -0.6009  -0.0214   0.03996 -0.00127    -9.87 v+c   -9.29
 E_band         2.23179890 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7104 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1864   0.6112   -0.0006  -0.0021   0.00000  0.00000   -10.47 s      1.23
  p    1.8476   0.7883   -0.1381  -0.0014   0.00210 -0.00004    -0.03 ns    -0.01
  d   16.1528   3.5620   -0.2049  -0.0418   0.04487 -0.00055    -0.02 cor    1.22
  f    0.3634   0.0660   -0.0119   0.0009  -0.00178  0.00002   -0.01
 sum  18.5501   5.0276   -0.3554  -0.0445   0.04520 -0.00057   -10.54 v+c   -9.32
 E_band         2.89503969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7104 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6452   -0.0011   0.0032  -0.00000 -0.00000    20.34 s    -48.80
  p    1.7987   0.8324   -0.1418   0.0067   0.00228 -0.00010    -0.18 ns     0.23
  d   17.7718   4.5788   -0.6405   0.3412   0.16509 -0.00428    -3.02 cor  -48.57
  f    0.3503   0.0631   -0.0103   0.0011  -0.00170  0.00002   -0.01
 sum  20.1093   6.1196   -0.7937   0.3521   0.16566 -0.00436    17.12 v+c  -31.45
 E_band         3.55203806 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0831   9.0000             0.1402           -0.00314
 E_band         4.99076136 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.930702549713692     
 <SCF>:   QEL    21.922114784275962     
 <SCF>:   QEL    23.027572836513567     
 <SCF>:   QEL    24.119609829496884     
 <SCF>:   QEL    12.930702549713637     
 <SCF>:   QEL    21.922114784276015     
 <SCF>:   QEL    23.027572836513631     
 <SCF>:   QEL    24.119609829496603     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93070  -0.06930  -0.00000    1   0.00000  -0.00000
       2   721  22  21.92211  -0.07789  -0.00000    1   0.00000  -0.00000
       3   721  23  23.02757   0.02757   0.00000    1   0.00000  -0.00000
       4   721  24  24.11961   0.11961  -0.00000    1   0.00000  -0.00000
       5   721  13  12.93070  -0.06930   0.00000    2  -0.00000   0.00000
       6   721  22  21.92211  -0.07789   0.00000    2  -0.00000   0.00000
       7   721  23  23.02757   0.02757   0.00000    2  -0.00000   0.00000
       8   721  24  24.11961   0.11961  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29552235

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.755116
 *******************************************************************************

     rms-error for type  1:  V =  1.0037D+00     B =  2.0993D-03
     rms-error for type  2:  V =  1.1486D-01     B =  3.7377D-03
     rms-error for type  3:  V =  2.8702D-01     B =  6.4906D-03
     rms-error for type  4:  V =  4.8202D-01     B =  3.0454D-02
     rms-error for type  5:  V =  1.0037D+00     B =  2.0993D-03
     rms-error for type  6:  V =  1.1486D-01     B =  3.7377D-03
     rms-error for type  7:  V =  2.8702D-01     B =  6.4906D-03
     rms-error for type  8:  V =  4.8202D-01     B =  3.0454D-02
     iter.   7     average:  V =  1.0037D+00     B =  3.0454D-02

     execution time for last iteration         9.520 sec


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


 *******************************************************************************
   7 ERR 0.100E+01 0.305E-01 EF  0.71041 -0.01224 D  29.083 M   0.1402  -0.0031
     ETOT      -3090.29552235    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.346753     2     2    core     -
          Al     1  13   2  s  1/2      -6.695732     2     4    core     -
          Al     1  13   2  p  1/2      -3.940553
          Al     1  13   2  p  3/2      -3.908215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622444     2     2    core     -
          Ti     2  22   2  s  1/2     -38.119224     2     4    core     -
          Ti     2  22   2  p  1/2     -31.676675
          Ti     2  22   2  p  3/2     -31.253579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.358491     2    12    core     -
          Ti     2  22   3  p  1/2      -1.675634
          Ti     2  22   3  p  3/2      -1.627631     6    18    core     -

          V      3  23   1  s  1/2    -392.038613     2     2    core     -
          V      3  23   2  s  1/2     -42.976546     2     4    core     -
          V      3  23   2  p  1/2     -36.103000
          V      3  23   2  p  3/2     -35.582570     6    10    core     -
          V      3  23   3  s  1/2      -3.922942     2    12    core     -
          V      3  23   3  p  1/2      -2.067805
          V      3  23   3  p  3/2      -2.006481     6    18    core     -

          Cr     4  24   1  s  1/2    -430.266211     2     2    core     -
          Cr     4  24   2  s  1/2     -48.070608     2     4    core     -
          Cr     4  24   2  p  1/2     -40.764171
          Cr     4  24   2  p  3/2     -40.130170     6    10    core     -
          Cr     4  24   3  s  1/2      -4.477319     2    12    core     -
          Cr     4  24   3  p  1/2      -2.447809
          Cr     4  24   3  p  3/2      -2.371060     6    18    core     -

          Al     5  13   1  s  1/2    -109.346753     2     2    core     -
          Al     5  13   2  s  1/2      -6.695732     2     4    core     -
          Al     5  13   2  p  1/2      -3.940553
          Al     5  13   2  p  3/2      -3.908215     6    10    core     -

          Ti     6  22   1  s  1/2    -355.622444     2     2    core     -
          Ti     6  22   2  s  1/2     -38.119224     2     4    core     -
          Ti     6  22   2  p  1/2     -31.676675
          Ti     6  22   2  p  3/2     -31.253579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.358491     2    12    core     -
          Ti     6  22   3  p  1/2      -1.675634
          Ti     6  22   3  p  3/2      -1.627631     6    18    core     -

          V      7  23   1  s  1/2    -392.038613     2     2    core     -
          V      7  23   2  s  1/2     -42.976546     2     4    core     -
          V      7  23   2  p  1/2     -36.103000
          V      7  23   2  p  3/2     -35.582570     6    10    core     -
          V      7  23   3  s  1/2      -3.922942     2    12    core     -
          V      7  23   3  p  1/2      -2.067805
          V      7  23   3  p  3/2      -2.006481     6    18    core     -

          Cr     8  24   1  s  1/2    -430.266211     2     2    core     -
          Cr     8  24   2  s  1/2     -48.070608     2     4    core     -
          Cr     8  24   2  p  1/2     -40.764171
          Cr     8  24   2  p  3/2     -40.130170     6    10    core     -
          Cr     8  24   3  s  1/2      -4.477319     2    12    core     -
          Cr     8  24   3  p  1/2      -2.447809
          Cr     8  24   3  p  3/2      -2.371060     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.34677447      -345272.586    -0.997
   1   1s1/2  1/2  -1   2    -109.34673121       345272.650     0.997
                                                      0.065    -0.000

   1   2s1/2 -1/2  -1  12      -6.69575791       -23340.807    -1.000
   1   2s1/2  1/2  -1   3      -6.69570655        23340.796     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.90824583        -3545.161    -1.000
   1   2p3/2 -1/2  -2   4      -3.90822526        -1183.611    -0.331
   1   2p1/2 -1/2   1   5      -3.94054297        -6005.558     0.331
   1   2p3/2  1/2  -2   3      -3.90820472         1179.842     0.335
   1   2p1/2  1/2   1   3      -3.94056351         6009.320    -0.335
   1   2p3/2  3/2  -2   3      -3.90818420         3545.168     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.055
                                      (S)             0.054
  *********************************************************


          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    -355.62244813     -1761371.261    -0.992
   2   1s1/2  1/2  -1   2    -355.62243895      1761371.256     0.992
                                                     -0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.11929747      -154147.857    -0.999
   2   2s1/2  1/2  -1   3     -38.11915020       154148.613     0.999
                                                      0.756    -0.000

   2   2p3/2 -3/2  -2  10     -31.25363795       -25851.498    -0.998
   2   2p3/2 -1/2  -2   3     -31.25359837        -8619.214    -0.333
   2   2p1/2 -1/2   1   5     -31.67665584       -45075.050     0.332
   2   2p3/2  1/2  -2   3     -31.25355880         8615.163     0.333
   2   2p1/2  1/2   1   3     -31.67669469        45078.970    -0.332
   2   2p3/2  3/2  -2   2     -31.25351924        25851.627     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.35870679       -21194.692    -1.000
   2   3s1/2  1/2  -1   3      -3.35827493        21194.624     1.000
                                                     -0.068     0.000

   2   3p3/2 -3/2  -2  14      -1.62784505        -2959.884    -1.000
   2   3p3/2 -1/2  -2   4      -1.62770116         -994.149    -0.325
   2   3p1/2 -1/2   1   5      -1.67556345        -5168.550     0.325
   2   3p3/2  1/2  -2   3      -1.62755814          979.294     0.341
   2   3p1/2  1/2   1   3      -1.67570661         5183.420    -0.341
   2   3p3/2  3/2  -2   3      -1.62741596         2959.865     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.678
                                      (S)             0.683
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000330

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03862054     -2023754.079    -0.991
   3   1s1/2  1/2  -1   2    -392.03860469      2023754.133     0.991
                                                      0.054    -0.000

   3   2s1/2 -1/2  -1   7     -42.97672317      -180183.410    -0.998
   3   2s1/2  1/2  -1   3     -42.97636966       180185.277     0.998
                                                      1.866    -0.000

   3   2p3/2 -3/2  -2   9     -35.58271114       -30282.973    -0.998
   3   2p3/2 -1/2  -2   3     -35.58261683       -10098.978    -0.332
   3   2p1/2 -1/2   1   5     -36.10295397       -53021.363     0.331
   3   2p3/2  1/2  -2   3     -35.58252256        10089.783     0.333
   3   2p1/2  1/2   1   3     -36.10304640        53030.238    -0.332
   3   2p3/2  3/2  -2   3     -35.58242833        30283.289     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92340762       -25360.743    -1.000
   3   3s1/2  1/2  -1   3      -3.92247561        25360.268     1.000
                                                     -0.475     0.000

   3   3p3/2 -3/2  -2  14      -2.00693955        -3592.565    -1.000
   3   3p3/2 -1/2  -2   4      -2.00663052        -1212.945    -0.320
   3   3p1/2 -1/2   1   5      -2.06765506        -6295.224     0.320
   3   3p3/2  1/2  -2   3      -2.00632459         1182.723     0.346
   3   3p1/2  1/2   1   3      -2.06796169         6325.551    -0.346
   3   3p3/2  3/2  -2   3      -2.00602168         3592.457     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.437
                                      (S)             1.445
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000291

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26614088     -2312217.467    -0.990
   4   1s1/2  1/2  -1   2    -430.26628191      2312214.944     0.990
                                                     -2.523     0.000

   4   2s1/2 -1/2  -1   7     -48.06383547      -209236.560    -0.998
   4   2s1/2  1/2  -1   3     -48.07738080       209161.915     0.998
                                                    -74.646     0.000

   4   2p3/2 -3/2  -2   9     -40.12484809       -35213.127    -0.998
   4   2p3/2 -1/2  -2   4     -40.12835777       -11574.462    -0.347
   4   2p1/2 -1/2   1   5     -40.76594516       -62073.240     0.346
   4   2p3/2  1/2  -2   3     -40.13190560        11904.906     0.318
   4   2p1/2  1/2   1   3     -40.76247474        61755.599    -0.317
   4   2p3/2  3/2  -2   3     -40.13549286        35200.516     0.998
                                                      0.190     0.000

   4   3s1/2 -1/2  -1  11      -4.46122512       -29943.786    -1.000
   4   3s1/2  1/2  -1   3      -4.49341382        29973.256     1.000
                                                     29.469    -0.000

   4   3p3/2 -3/2  -2  13      -2.35537112        -4282.536    -1.000
   4   3p3/2 -1/2  -2   4      -2.36338215        -1180.199    -0.619
   4   3p1/2 -1/2   1   5      -2.45550956        -7817.356     0.618
   4   3p3/2  1/2  -2   4      -2.37312779         2215.953    -0.081
   4   3p1/2  1/2   1   4      -2.44572094         6774.936     0.081
   4   3p3/2  3/2  -2   3      -2.38675049         4289.232     1.000
                                                      0.029    -0.000

  ---------------------------------------------------------
                                                    -47.479
                                      (S)           -47.699
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003394

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.34677447      -345272.586    -0.997
   5   1s1/2  1/2  -1   2    -109.34673121       345272.650     0.997
                                                      0.065    -0.000

   5   2s1/2 -1/2  -1  12      -6.69575791       -23340.807    -1.000
   5   2s1/2  1/2  -1   3      -6.69570655        23340.796     1.000
                                                     -0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.90824583        -3545.161    -1.000
   5   2p3/2 -1/2  -2   4      -3.90822526        -1183.611    -0.331
   5   2p1/2 -1/2   1   5      -3.94054297        -6005.558     0.331
   5   2p3/2  1/2  -2   3      -3.90820472         1179.842     0.335
   5   2p1/2  1/2   1   3      -3.94056351         6009.320    -0.335
   5   2p3/2  3/2  -2   3      -3.90818420         3545.168     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.055
                                      (S)             0.054
  *********************************************************


          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    -355.62244813     -1761371.261    -0.992
   6   1s1/2  1/2  -1   2    -355.62243895      1761371.256     0.992
                                                     -0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.11929747      -154147.857    -0.999
   6   2s1/2  1/2  -1   3     -38.11915020       154148.613     0.999
                                                      0.756    -0.000

   6   2p3/2 -3/2  -2  10     -31.25363795       -25851.498    -0.998
   6   2p3/2 -1/2  -2   3     -31.25359837        -8619.214    -0.333
   6   2p1/2 -1/2   1   5     -31.67665584       -45075.050     0.332
   6   2p3/2  1/2  -2   3     -31.25355880         8615.163     0.333
   6   2p1/2  1/2   1   3     -31.67669469        45078.970    -0.332
   6   2p3/2  3/2  -2   2     -31.25351924        25851.627     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.35870679       -21194.692    -1.000
   6   3s1/2  1/2  -1   3      -3.35827493        21194.624     1.000
                                                     -0.068     0.000

   6   3p3/2 -3/2  -2  14      -1.62784505        -2959.884    -1.000
   6   3p3/2 -1/2  -2   4      -1.62770116         -994.149    -0.325
   6   3p1/2 -1/2   1   5      -1.67556345        -5168.550     0.325
   6   3p3/2  1/2  -2   3      -1.62755814          979.294     0.341
   6   3p1/2  1/2   1   3      -1.67570661         5183.420    -0.341
   6   3p3/2  3/2  -2   3      -1.62741596         2959.865     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.678
                                      (S)             0.683
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000330

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.03862054     -2023754.079    -0.991
   7   1s1/2  1/2  -1   2    -392.03860469      2023754.133     0.991
                                                      0.054    -0.000

   7   2s1/2 -1/2  -1   7     -42.97672317      -180183.410    -0.998
   7   2s1/2  1/2  -1   3     -42.97636966       180185.277     0.998
                                                      1.866    -0.000

   7   2p3/2 -3/2  -2   9     -35.58271114       -30282.973    -0.998
   7   2p3/2 -1/2  -2   3     -35.58261683       -10098.978    -0.332
   7   2p1/2 -1/2   1   5     -36.10295397       -53021.363     0.331
   7   2p3/2  1/2  -2   3     -35.58252256        10089.783     0.333
   7   2p1/2  1/2   1   3     -36.10304640        53030.238    -0.332
   7   2p3/2  3/2  -2   3     -35.58242833        30283.289     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.92340762       -25360.743    -1.000
   7   3s1/2  1/2  -1   3      -3.92247561        25360.268     1.000
                                                     -0.475     0.000

   7   3p3/2 -3/2  -2  14      -2.00693955        -3592.565    -1.000
   7   3p3/2 -1/2  -2   4      -2.00663052        -1212.945    -0.320
   7   3p1/2 -1/2   1   5      -2.06765506        -6295.224     0.320
   7   3p3/2  1/2  -2   3      -2.00632459         1182.723     0.346
   7   3p1/2  1/2   1   3      -2.06796169         6325.551    -0.346
   7   3p3/2  3/2  -2   3      -2.00602168         3592.457     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.437
                                      (S)             1.445
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000291

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26614088     -2312217.467    -0.990
   8   1s1/2  1/2  -1   2    -430.26628191      2312214.944     0.990
                                                     -2.523     0.000

   8   2s1/2 -1/2  -1   7     -48.06383547      -209236.560    -0.998
   8   2s1/2  1/2  -1   3     -48.07738080       209161.915     0.998
                                                    -74.646     0.000

   8   2p3/2 -3/2  -2   9     -40.12484809       -35213.127    -0.998
   8   2p3/2 -1/2  -2   4     -40.12835777       -11574.462    -0.347
   8   2p1/2 -1/2   1   5     -40.76594516       -62073.240     0.346
   8   2p3/2  1/2  -2   3     -40.13190560        11904.906     0.318
   8   2p1/2  1/2   1   3     -40.76247474        61755.599    -0.317
   8   2p3/2  3/2  -2   3     -40.13549286        35200.516     0.998
                                                      0.190     0.000

   8   3s1/2 -1/2  -1  11      -4.46122512       -29943.786    -1.000
   8   3s1/2  1/2  -1   3      -4.49341382        29973.256     1.000
                                                     29.469    -0.000

   8   3p3/2 -3/2  -2  13      -2.35537112        -4282.536    -1.000
   8   3p3/2 -1/2  -2   4      -2.36338215        -1180.199    -0.619
   8   3p1/2 -1/2   1   5      -2.45550956        -7817.356     0.618
   8   3p3/2  1/2  -2   4      -2.37312779         2215.953    -0.081
   8   3p1/2  1/2   1   4      -2.44572094         6774.936     0.081
   8   3p3/2  3/2  -2   3      -2.38675049         4289.232     1.000
                                                      0.029    -0.000

  ---------------------------------------------------------
                                                    -47.479
                                      (S)           -47.699
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003394


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0320343137
                  INT       -0.0320343137     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004444058
                  INT       -0.0004444058     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000022255
                  INT        0.0000022255     RAT   1.0000000000
 IT   2  charge   DNS       -0.0398294721
                  INT       -0.0398294721     RAT   1.0000000000
 IT   2  spin     DNS       -0.0014257589
                  INT       -0.0014257589     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002012675
                  INT       -0.0002012675     RAT   1.0000000000
 IT   3  charge   DNS       -0.0221804282
                  INT       -0.0221804282     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035805925
                  INT       -0.0035805925     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001127245
                  INT       -0.0001127245     RAT   1.0000000000
 IT   4  charge   DNS       -0.0027096485
                  INT       -0.0027096485     RAT   1.0000000000
 IT   4  spin     DNS        0.0024776124
                  INT        0.0024776124     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0001169941
                  INT       -0.0001169941     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320343137
                  INT       -0.0320343137     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004444058
                  INT       -0.0004444058     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000022255
                  INT        0.0000022255     RAT   1.0000000000
 IT   6  charge   DNS       -0.0398294721
                  INT       -0.0398294721     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014257589
                  INT       -0.0014257589     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002012675
                  INT       -0.0002012675     RAT   1.0000000000
 IT   7  charge   DNS       -0.0221804282
                  INT       -0.0221804282     RAT   1.0000000000
 IT   7  spin     DNS       -0.0035805925
                  INT       -0.0035805925     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001127245
                  INT       -0.0001127245     RAT   1.0000000000
 IT   8  charge   DNS       -0.0027096485
                  INT       -0.0027096485     RAT   1.0000000000
 IT   8  spin     DNS        0.0024776124
                  INT        0.0024776124     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001169941
                  INT       -0.0001169941     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0307132830
 <SCF>:     TOTDOSEF    32.4559441014  TOTDOSEFX   32.4559441014

 <CHRDNS>:  TOTNOS       9.0307132830  DQ           0.0307132830
 <CHRDNS>:  TOTDOS      32.4559441014  TOTDOSX     32.4559441014


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.03071328 els.
 E_F CORRECTION     -0.00094631
 NEW FERMI ENERGY    0.70945962


  33 E= 0.7095 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1960   1.0289    0.0020  -0.0021  -0.00000  0.00000    -5.72 s      0.05
  p    1.6412   1.5136   -0.0602  -0.0071   0.00142  0.00000     0.03 ns     0.00
  d    1.8238   0.3432   -0.0327   0.0028  -0.00690 -0.00010    -0.03 cor    0.05
  f    0.3775   0.0612   -0.0146   0.0009  -0.00149  0.00002   -0.01
 sum   4.0384   2.9469   -0.1055  -0.0055  -0.00698 -0.00008    -5.72 v+c   -5.67
 E_band         1.30263669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7095 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2160   0.5652   -0.0035  -0.0019   0.00000  0.00000    -9.34 s      0.68
  p    2.5709   0.7124   -0.1834   0.0002   0.00194 -0.00005    -0.06 ns    -0.01
  d   14.3593   2.5722   -0.4785  -0.0200   0.02215 -0.00110    -0.17 cor    0.68
  f    0.4097   0.0688   -0.0158   0.0009  -0.00151  0.00002   -0.01
 sum  17.5558   3.9186   -0.6811  -0.0207   0.02259 -0.00114    -9.58 v+c   -8.90
 E_band         2.22592916 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7095 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2125   0.6096   -0.0028  -0.0021   0.00000  0.00000   -10.28 s      1.45
  p    2.3987   0.7813   -0.1663  -0.0011   0.00199 -0.00004    -0.03 ns    -0.01
  d   17.8396   3.5652   -0.3628  -0.0415   0.03461 -0.00045     0.00 cor    1.44
  f    0.3944   0.0657   -0.0152   0.0009  -0.00147  0.00002   -0.01
 sum  20.8452   5.0218   -0.5471  -0.0438   0.03512 -0.00047   -10.31 v+c   -8.88
 E_band         2.88732691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7095 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2139   0.6431   -0.0037   0.0031   0.00000 -0.00000    19.89 s    -47.70
  p    2.3401   0.8243   -0.1759   0.0069   0.00228 -0.00010    -0.18 ns     0.22
  d   19.5386   4.5824   -1.0628   0.3395   0.17128 -0.00422    -2.98 cor  -47.48
  f    0.3799   0.0629   -0.0135   0.0011  -0.00140  0.00002   -0.01
 sum  22.4725   6.1127   -1.2559   0.3505   0.17216 -0.00430    16.71 v+c  -30.77
 E_band         3.54355744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7095 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1960   1.0289    0.0020  -0.0021  -0.00000  0.00000    -5.72 s      0.05
  p    1.6412   1.5136   -0.0602  -0.0071   0.00142  0.00000     0.03 ns     0.00
  d    1.8238   0.3432   -0.0327   0.0028  -0.00690 -0.00010    -0.03 cor    0.05
  f    0.3775   0.0612   -0.0146   0.0009  -0.00149  0.00002   -0.01
 sum   4.0384   2.9469   -0.1055  -0.0055  -0.00698 -0.00008    -5.72 v+c   -5.67
 E_band         1.30263669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7095 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2160   0.5652   -0.0035  -0.0019   0.00000  0.00000    -9.34 s      0.68
  p    2.5709   0.7124   -0.1834   0.0002   0.00194 -0.00005    -0.06 ns    -0.01
  d   14.3593   2.5722   -0.4785  -0.0200   0.02215 -0.00110    -0.17 cor    0.68
  f    0.4097   0.0688   -0.0158   0.0009  -0.00151  0.00002   -0.01
 sum  17.5558   3.9186   -0.6811  -0.0207   0.02259 -0.00114    -9.58 v+c   -8.90
 E_band         2.22592916 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7095 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2125   0.6096   -0.0028  -0.0021   0.00000  0.00000   -10.28 s      1.45
  p    2.3987   0.7813   -0.1663  -0.0011   0.00199 -0.00004    -0.03 ns    -0.01
  d   17.8396   3.5652   -0.3628  -0.0415   0.03461 -0.00045     0.00 cor    1.44
  f    0.3944   0.0657   -0.0152   0.0009  -0.00147  0.00002   -0.01
 sum  20.8452   5.0218   -0.5471  -0.0438   0.03512 -0.00047   -10.31 v+c   -8.88
 E_band         2.88732691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7095 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2139   0.6431   -0.0037   0.0031   0.00000 -0.00000    19.89 s    -47.70
  p    2.3401   0.8243   -0.1759   0.0069   0.00228 -0.00010    -0.18 ns     0.22
  d   19.5386   4.5824   -1.0628   0.3395   0.17128 -0.00422    -2.98 cor  -47.48
  f    0.3799   0.0629   -0.0135   0.0011  -0.00140  0.00002   -0.01
 sum  22.4725   6.1127   -1.2559   0.3505   0.17216 -0.00430    16.71 v+c  -30.77
 E_band         3.54355744 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.4559   9.0000             0.1403           -0.00300
 E_band         4.97972510 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.946865276780063     
 <SCF>:   QEL    21.918624462467996     
 <SCF>:   QEL    23.021801535204069     
 <SCF>:   QEL    24.112708725547655     
 <SCF>:   QEL    12.946865276780054     
 <SCF>:   QEL    21.918624462467932     
 <SCF>:   QEL    23.021801535203931     
 <SCF>:   QEL    24.112708725548320     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94687  -0.05313   0.00000    1  -0.00000   0.00000
       2   721  22  21.91862  -0.08138   0.00000    1  -0.00000   0.00000
       3   721  23  23.02180   0.02180  -0.00000    1  -0.00000   0.00000
       4   721  24  24.11271   0.11271   0.00000    1  -0.00000   0.00000
       5   721  13  12.94687  -0.05313  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91862  -0.08138   0.00000    2   0.00000  -0.00000
       7   721  23  23.02180   0.02180  -0.00000    2   0.00000  -0.00000
       8   721  24  24.11271   0.11271   0.00000    2   0.00000  -0.00000

     total energy       -3090.29485129

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.754358
 *******************************************************************************

     rms-error for type  1:  V =  7.5696D-01     B =  1.7845D-03
     rms-error for type  2:  V =  8.1517D-02     B =  3.1495D-03
     rms-error for type  3:  V =  2.0836D-01     B =  5.6689D-03
     rms-error for type  4:  V =  3.8152D-01     B =  2.8111D-02
     rms-error for type  5:  V =  7.5696D-01     B =  1.7845D-03
     rms-error for type  6:  V =  8.1517D-02     B =  3.1495D-03
     rms-error for type  7:  V =  2.0836D-01     B =  5.6689D-03
     rms-error for type  8:  V =  3.8152D-01     B =  2.8111D-02
     iter.   8     average:  V =  7.5696D-01     B =  2.8111D-02

     execution time for last iteration        10.271 sec


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


 *******************************************************************************
   8 ERR 0.757E+00 0.281E-01 EF  0.70946 -0.00095 D  32.456 M   0.1403  -0.0030
     ETOT      -3090.29485129    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393792     2     2    core     -
          Al     1  13   2  s  1/2      -6.742767     2     4    core     -
          Al     1  13   2  p  1/2      -3.987225
          Al     1  13   2  p  3/2      -3.954869     6    10    core     -

          Ti     2  22   1  s  1/2    -355.652416     2     2    core     -
          Ti     2  22   2  s  1/2     -38.153021     2     4    core     -
          Ti     2  22   2  p  1/2     -31.710174
          Ti     2  22   2  p  3/2     -31.287089     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379547     2    12    core     -
          Ti     2  22   3  p  1/2      -1.694983
          Ti     2  22   3  p  3/2      -1.646791     6    18    core     -

          V      3  23   1  s  1/2    -392.066594     2     2    core     -
          V      3  23   2  s  1/2     -43.009682     2     4    core     -
          V      3  23   2  p  1/2     -36.135701
          V      3  23   2  p  3/2     -35.615292     6    10    core     -
          V      3  23   3  s  1/2      -3.942493     2    12    core     -
          V      3  23   3  p  1/2      -2.085704
          V      3  23   3  p  3/2      -2.024156     6    18    core     -

          Cr     4  24   1  s  1/2    -430.260845     2     2    core     -
          Cr     4  24   2  s  1/2     -48.083837     2     4    core     -
          Cr     4  24   2  p  1/2     -40.775150
          Cr     4  24   2  p  3/2     -40.141317     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493708     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462882
          Cr     4  24   3  p  3/2      -2.385978     6    18    core     -

          Al     5  13   1  s  1/2    -109.393792     2     2    core     -
          Al     5  13   2  s  1/2      -6.742767     2     4    core     -
          Al     5  13   2  p  1/2      -3.987225
          Al     5  13   2  p  3/2      -3.954869     6    10    core     -

          Ti     6  22   1  s  1/2    -355.652416     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153021     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710174
          Ti     6  22   2  p  3/2     -31.287089     6    10    core     -
          Ti     6  22   3  s  1/2      -3.379547     2    12    core     -
          Ti     6  22   3  p  1/2      -1.694983
          Ti     6  22   3  p  3/2      -1.646791     6    18    core     -

          V      7  23   1  s  1/2    -392.066594     2     2    core     -
          V      7  23   2  s  1/2     -43.009682     2     4    core     -
          V      7  23   2  p  1/2     -36.135701
          V      7  23   2  p  3/2     -35.615292     6    10    core     -
          V      7  23   3  s  1/2      -3.942493     2    12    core     -
          V      7  23   3  p  1/2      -2.085704
          V      7  23   3  p  3/2      -2.024156     6    18    core     -

          Cr     8  24   1  s  1/2    -430.260845     2     2    core     -
          Cr     8  24   2  s  1/2     -48.083837     2     4    core     -
          Cr     8  24   2  p  1/2     -40.775150
          Cr     8  24   2  p  3/2     -40.141317     6    10    core     -
          Cr     8  24   3  s  1/2      -4.493708     2    12    core     -
          Cr     8  24   3  p  1/2      -2.462882
          Cr     8  24   3  p  3/2      -2.385978     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39382475      -345274.989    -0.997
   1   1s1/2  1/2  -1   2    -109.39375988       345275.088     0.997
                                                      0.099    -0.000

   1   2s1/2 -1/2  -1  12      -6.74280499       -23349.986    -1.000
   1   2s1/2  1/2  -1   3      -6.74272809        23349.971     1.000
                                                     -0.015    -0.000

   1   2p3/2 -3/2  -2  18      -3.95491492        -3547.141    -1.000
   1   2p3/2 -1/2  -2   4      -3.95488405        -1185.220    -0.331
   1   2p1/2 -1/2   1   5      -3.98720974        -6007.907     0.330
   1   2p3/2  1/2  -2   3      -3.95485323         1179.568     0.336
   1   2p1/2  1/2   1   3      -3.98724054         6013.549    -0.336
   1   2p3/2  3/2  -2   3      -3.95482247         3547.151     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.084
  *********************************************************


          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    -355.65242170     -1761365.611    -0.992
   2   1s1/2  1/2  -1   2    -355.65241000      1761365.596     0.992
                                                     -0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.15314165      -154149.522    -0.999
   2   2s1/2  1/2  -1   3     -38.15290073       154150.775     0.999
                                                      1.253    -0.000

   2   2p3/2 -3/2  -2  10     -31.28718529       -25851.017    -0.998
   2   2p3/2 -1/2  -2   3     -31.28712092        -8620.337    -0.332
   2   2p1/2 -1/2   1   5     -31.71014294       -45072.976     0.332
   2   2p3/2  1/2  -2   3     -31.28705658         8613.750     0.333
   2   2p1/2  1/2   1   3     -31.71020609        45079.347    -0.332
   2   2p3/2  3/2  -2   3     -31.28699226        25851.231     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37989975       -21244.668    -1.000
   2   3s1/2  1/2  -1   3      -3.37919358        21244.556     1.000
                                                     -0.113     0.000

   2   3p3/2 -3/2  -2  14      -1.64714119        -2971.131    -1.000
   2   3p3/2 -1/2  -2   4      -1.64690516        -1002.766    -0.320
   2   3p1/2 -1/2   1   5      -1.69486821        -5182.923     0.320
   2   3p3/2  1/2  -2   3      -1.64667143          978.491     0.346
   2   3p1/2  1/2   1   3      -1.69510219         5207.224    -0.346
   2   3p3/2  3/2  -2   3      -1.64643994         2971.098     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.118
                                      (S)             1.127
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000515

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06660543     -2023746.133    -0.991
   3   1s1/2  1/2  -1   2    -392.06658322      2023746.215     0.991
                                                      0.082    -0.000

   3   2s1/2 -1/2  -1   7     -43.00997801      -180183.415    -0.998
   3   2s1/2  1/2  -1   3     -43.00938521       180186.565     0.998
                                                      3.149    -0.000

   3   2p3/2 -3/2  -2   9     -35.61552797       -30281.945    -0.998
   3   2p3/2 -1/2  -2   3     -35.61537031       -10101.765    -0.332
   3   2p1/2 -1/2   1   5     -36.13562359       -53016.669     0.331
   3   2p3/2  1/2  -2   3     -35.61521275        10086.396     0.334
   3   2p1/2  1/2   1   3     -36.13577805        53031.498    -0.333
   3   2p3/2  3/2  -2   3     -35.61505528        30282.479     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.94327024       -25418.456    -1.000
   3   3s1/2  1/2  -1   3      -3.94171531        25417.626     1.000
                                                     -0.829     0.000

   3   3p3/2 -3/2  -2  14      -2.02492140        -3605.451    -1.000
   3   3p3/2 -1/2  -2   4      -2.02440289        -1227.887    -0.311
   3   3p1/2 -1/2   1   5      -2.08545726        -6306.569     0.311
   3   3p3/2  1/2  -2   4      -2.02389306         1177.509     0.355
   3   3p1/2  1/2   1   4      -2.08596832         6357.132    -0.355
   3   3p3/2  3/2  -2   3      -2.02339149         3605.260     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.389
                                      (S)             2.402
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000460

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26080023     -2312189.525    -0.990
   4   1s1/2  1/2  -1   2    -430.26088955      2312187.336     0.990
                                                     -2.189     0.000

   4   2s1/2 -1/2  -1   7     -48.07766464      -209199.799    -0.998
   4   2s1/2  1/2  -1   3     -48.09000947       209131.389     0.998
                                                    -68.411     0.000

   4   2p3/2 -3/2  -2   9     -40.13647535       -35204.389    -0.998
   4   2p3/2 -1/2  -2   4     -40.13967178       -11585.922    -0.346
   4   2p1/2 -1/2   1   5     -40.77676168       -62045.178     0.345
   4   2p3/2  1/2  -2   3     -40.14289984        11886.571     0.319
   4   2p1/2  1/2   1   3     -40.77360458        61756.258    -0.318
   4   2p3/2  3/2  -2   3     -40.14616050        35192.834     0.998
                                                      0.175     0.000

   4   3s1/2 -1/2  -1  11      -4.47908116       -29979.539    -1.000
   4   3s1/2  1/2  -1   3      -4.50833499        30007.363     1.000
                                                     27.824    -0.000

   4   3p3/2 -3/2  -2  14      -2.37173154        -4291.431    -1.000
   4   3p3/2 -1/2  -2   4      -2.37918274        -1189.489    -0.598
   4   3p1/2 -1/2   1   5      -2.46969888        -7825.468     0.598
   4   3p3/2  1/2  -2   4      -2.38814000         2124.245    -0.040
   4   3p1/2  1/2   1   4      -2.46070129         6884.434     0.040
   4   3p3/2  3/2  -2   3      -2.40022672         4297.729     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -42.581
                                      (S)           -42.776
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002983

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39382475      -345274.989    -0.997
   5   1s1/2  1/2  -1   2    -109.39375988       345275.088     0.997
                                                      0.099    -0.000

   5   2s1/2 -1/2  -1  12      -6.74280499       -23349.986    -1.000
   5   2s1/2  1/2  -1   3      -6.74272809        23349.971     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.95491492        -3547.141    -1.000
   5   2p3/2 -1/2  -2   4      -3.95488405        -1185.220    -0.331
   5   2p1/2 -1/2   1   5      -3.98720974        -6007.907     0.330
   5   2p3/2  1/2  -2   3      -3.95485323         1179.568     0.336
   5   2p1/2  1/2   1   3      -3.98724054         6013.549    -0.336
   5   2p3/2  3/2  -2   3      -3.95482247         3547.151     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    -355.65242170     -1761365.611    -0.992
   6   1s1/2  1/2  -1   2    -355.65241000      1761365.596     0.992
                                                     -0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15314165      -154149.522    -0.999
   6   2s1/2  1/2  -1   3     -38.15290073       154150.775     0.999
                                                      1.253    -0.000

   6   2p3/2 -3/2  -2  10     -31.28718529       -25851.017    -0.998
   6   2p3/2 -1/2  -2   3     -31.28712092        -8620.337    -0.332
   6   2p1/2 -1/2   1   5     -31.71014294       -45072.976     0.332
   6   2p3/2  1/2  -2   3     -31.28705658         8613.750     0.333
   6   2p1/2  1/2   1   3     -31.71020609        45079.347    -0.332
   6   2p3/2  3/2  -2   3     -31.28699226        25851.231     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.37989975       -21244.668    -1.000
   6   3s1/2  1/2  -1   3      -3.37919358        21244.556     1.000
                                                     -0.113     0.000

   6   3p3/2 -3/2  -2  14      -1.64714119        -2971.131    -1.000
   6   3p3/2 -1/2  -2   4      -1.64690516        -1002.766    -0.320
   6   3p1/2 -1/2   1   5      -1.69486821        -5182.923     0.320
   6   3p3/2  1/2  -2   3      -1.64667143          978.491     0.346
   6   3p1/2  1/2   1   3      -1.69510219         5207.224    -0.346
   6   3p3/2  3/2  -2   3      -1.64643994         2971.098     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.118
                                      (S)             1.127
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000515

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06660543     -2023746.133    -0.991
   7   1s1/2  1/2  -1   2    -392.06658322      2023746.215     0.991
                                                      0.082    -0.000

   7   2s1/2 -1/2  -1   7     -43.00997801      -180183.415    -0.998
   7   2s1/2  1/2  -1   3     -43.00938521       180186.565     0.998
                                                      3.149    -0.000

   7   2p3/2 -3/2  -2   9     -35.61552797       -30281.945    -0.998
   7   2p3/2 -1/2  -2   3     -35.61537031       -10101.765    -0.332
   7   2p1/2 -1/2   1   5     -36.13562359       -53016.669     0.331
   7   2p3/2  1/2  -2   3     -35.61521275        10086.396     0.334
   7   2p1/2  1/2   1   3     -36.13577805        53031.498    -0.333
   7   2p3/2  3/2  -2   3     -35.61505528        30282.479     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.94327024       -25418.456    -1.000
   7   3s1/2  1/2  -1   3      -3.94171531        25417.626     1.000
                                                     -0.829     0.000

   7   3p3/2 -3/2  -2  14      -2.02492140        -3605.451    -1.000
   7   3p3/2 -1/2  -2   4      -2.02440289        -1227.887    -0.311
   7   3p1/2 -1/2   1   5      -2.08545726        -6306.569     0.311
   7   3p3/2  1/2  -2   4      -2.02389306         1177.509     0.355
   7   3p1/2  1/2   1   4      -2.08596832         6357.132    -0.355
   7   3p3/2  3/2  -2   3      -2.02339149         3605.260     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.389
                                      (S)             2.402
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000460

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26080023     -2312189.525    -0.990
   8   1s1/2  1/2  -1   2    -430.26088955      2312187.336     0.990
                                                     -2.189     0.000

   8   2s1/2 -1/2  -1   7     -48.07766464      -209199.799    -0.998
   8   2s1/2  1/2  -1   3     -48.09000947       209131.389     0.998
                                                    -68.411     0.000

   8   2p3/2 -3/2  -2   9     -40.13647535       -35204.389    -0.998
   8   2p3/2 -1/2  -2   4     -40.13967178       -11585.922    -0.346
   8   2p1/2 -1/2   1   5     -40.77676168       -62045.178     0.345
   8   2p3/2  1/2  -2   3     -40.14289984        11886.571     0.319
   8   2p1/2  1/2   1   3     -40.77360458        61756.258    -0.318
   8   2p3/2  3/2  -2   3     -40.14616050        35192.834     0.998
                                                      0.175     0.000

   8   3s1/2 -1/2  -1  11      -4.47908116       -29979.539    -1.000
   8   3s1/2  1/2  -1   3      -4.50833499        30007.363     1.000
                                                     27.824    -0.000

   8   3p3/2 -3/2  -2  14      -2.37173154        -4291.431    -1.000
   8   3p3/2 -1/2  -2   4      -2.37918274        -1189.489    -0.598
   8   3p1/2 -1/2   1   5      -2.46969888        -7825.468     0.598
   8   3p3/2  1/2  -2   4      -2.38814000         2124.245    -0.040
   8   3p1/2  1/2   1   4      -2.46070129         6884.434     0.040
   8   3p3/2  3/2  -2   3      -2.40022672         4297.729     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -42.581
                                      (S)           -42.776
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002983


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0329132794
                  INT       -0.0329132794     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004356925
                  INT       -0.0004356925     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000092832
                  INT       -0.0000092832     RAT   1.0000000000
 IT   2  charge   DNS       -0.0372988473
                  INT       -0.0372988473     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020853368
                  INT       -0.0020853368     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001532190
                  INT       -0.0001532190     RAT   1.0000000000
 IT   3  charge   DNS       -0.0216697540
                  INT       -0.0216697540     RAT   1.0000000000
 IT   3  spin     DNS       -0.0039163883
                  INT       -0.0039163883     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000456604
                  INT       -0.0000456604     RAT   1.0000000000
 IT   4  charge   DNS       -0.0048859398
                  INT       -0.0048859398     RAT   1.0000000000
 IT   4  spin     DNS        0.0010559437
                  INT        0.0010559437     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000118650
                  INT        0.0000118650     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329132794
                  INT       -0.0329132794     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004356925
                  INT       -0.0004356925     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000092832
                  INT       -0.0000092832     RAT   1.0000000000
 IT   6  charge   DNS       -0.0372988473
                  INT       -0.0372988473     RAT   1.0000000000
 IT   6  spin     DNS       -0.0020853368
                  INT       -0.0020853368     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001532190
                  INT       -0.0001532190     RAT   1.0000000000
 IT   7  charge   DNS       -0.0216697540
                  INT       -0.0216697540     RAT   1.0000000000
 IT   7  spin     DNS       -0.0039163883
                  INT       -0.0039163883     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000456604
                  INT       -0.0000456604     RAT   1.0000000000
 IT   8  charge   DNS       -0.0048859398
                  INT       -0.0048859398     RAT   1.0000000000
 IT   8  spin     DNS        0.0010559437
                  INT        0.0010559437     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000118650
                  INT        0.0000118650     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3045380570
 <SCF>:     TOTDOSEF    30.9238823433  TOTDOSEFX   30.9238823433

 <CHRDNS>:  TOTNOS       9.3045380570  DQ           0.3045380570
 <CHRDNS>:  TOTDOS      30.9238823433  TOTDOSX     30.9238823433


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.30453806 els.
 E_F CORRECTION     -0.00984799
 NEW FERMI ENERGY    0.69961163


  33 E= 0.6996 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1926   1.0462    0.0033  -0.0019  -0.00000  0.00000    -5.14 s      0.08
  p    1.4674   1.5414   -0.0390  -0.0066   0.00121  0.00001     0.03 ns     0.00
  d    1.8403   0.3446   -0.0283   0.0024  -0.00713 -0.00010    -0.02 cor    0.08
  f    0.3628   0.0608   -0.0110   0.0008  -0.00166  0.00002   -0.01
 sum   3.8631   2.9930   -0.0751  -0.0053  -0.00757 -0.00008    -5.14 v+c   -5.06
 E_band         1.28626734 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2058   0.5603   -0.0019  -0.0017   0.00000  0.00000    -8.58 s      1.13
  p    2.2589   0.6959   -0.1492   0.0002   0.00217 -0.00005    -0.06 ns    -0.01
  d   13.9354   2.5976   -0.3984  -0.0212   0.03617 -0.00106    -0.16 cor    1.12
  f    0.3879   0.0674   -0.0118   0.0008  -0.00167  0.00002   -0.01
 sum  16.7880   3.9213   -0.5613  -0.0220   0.03666 -0.00110    -8.81 v+c   -7.69
 E_band         2.19758677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2045   0.6015   -0.0013  -0.0020   0.00000  0.00000    -9.77 s      2.40
  p    2.1244   0.7581   -0.1331  -0.0010   0.00209 -0.00004    -0.03 ns    -0.01
  d   17.0616   3.5882   -0.2018  -0.0459   0.04077 -0.00033     0.05 cor    2.39
  f    0.3725   0.0642   -0.0114   0.0008  -0.00163  0.00002   -0.01
 sum  19.7630   5.0120   -0.3476  -0.0482   0.04124 -0.00035    -9.76 v+c   -7.37
 E_band         2.84667959 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2073   0.6323   -0.0020   0.0027   0.00000 -0.00000    17.45 s    -42.78
  p    2.0879   0.7950   -0.1402   0.0061   0.00232 -0.00009    -0.17 ns     0.19
  d   18.7803   4.5851   -0.7078   0.3164   0.16732 -0.00403    -2.85 cor  -42.58
  f    0.3581   0.0613   -0.0100   0.0009  -0.00155  0.00002   -0.01
 sum  21.4336   6.0737   -0.8600   0.3261   0.16809 -0.00410    14.42 v+c  -28.16
 E_band         3.48152535 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1926   1.0462    0.0033  -0.0019  -0.00000  0.00000    -5.14 s      0.08
  p    1.4674   1.5414   -0.0390  -0.0066   0.00121  0.00001     0.03 ns     0.00
  d    1.8403   0.3446   -0.0283   0.0024  -0.00713 -0.00010    -0.02 cor    0.08
  f    0.3628   0.0608   -0.0110   0.0008  -0.00166  0.00002   -0.01
 sum   3.8631   2.9930   -0.0751  -0.0053  -0.00757 -0.00008    -5.14 v+c   -5.06
 E_band         1.28626734 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2058   0.5603   -0.0019  -0.0017   0.00000  0.00000    -8.58 s      1.13
  p    2.2589   0.6959   -0.1492   0.0002   0.00217 -0.00005    -0.06 ns    -0.01
  d   13.9354   2.5976   -0.3984  -0.0212   0.03617 -0.00106    -0.16 cor    1.12
  f    0.3879   0.0674   -0.0118   0.0008  -0.00167  0.00002   -0.01
 sum  16.7880   3.9213   -0.5613  -0.0220   0.03666 -0.00110    -8.81 v+c   -7.69
 E_band         2.19758677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2045   0.6015   -0.0013  -0.0020   0.00000  0.00000    -9.77 s      2.40
  p    2.1244   0.7581   -0.1331  -0.0010   0.00209 -0.00004    -0.03 ns    -0.01
  d   17.0616   3.5882   -0.2018  -0.0459   0.04077 -0.00033     0.05 cor    2.39
  f    0.3725   0.0642   -0.0114   0.0008  -0.00163  0.00002   -0.01
 sum  19.7630   5.0120   -0.3476  -0.0482   0.04124 -0.00035    -9.76 v+c   -7.37
 E_band         2.84667959 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2073   0.6323   -0.0020   0.0027   0.00000 -0.00000    17.45 s    -42.78
  p    2.0879   0.7950   -0.1402   0.0061   0.00232 -0.00009    -0.17 ns     0.19
  d   18.7803   4.5851   -0.7078   0.3164   0.16732 -0.00403    -2.85 cor  -42.58
  f    0.3581   0.0613   -0.0100   0.0009  -0.00155  0.00002   -0.01
 sum  21.4336   6.0737   -0.8600   0.3261   0.16809 -0.00410    14.42 v+c  -28.16
 E_band         3.48152535 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.9239   9.0000             0.1254           -0.00281
 E_band         4.90602952 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.993019941061080     
 <SCF>:   QEL    21.921250923295265     
 <SCF>:   QEL    23.011998284126506     
 <SCF>:   QEL    24.073730851518683     
 <SCF>:   QEL    12.993019941061164     
 <SCF>:   QEL    21.921250923295414     
 <SCF>:   QEL    23.011998284126978     
 <SCF>:   QEL    24.073730851514934     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99302  -0.00698  -0.00000    1   0.00000  -0.00000
       2   721  22  21.92125  -0.07875  -0.00000    1   0.00000  -0.00000
       3   721  23  23.01200   0.01200   0.00000    1   0.00000  -0.00000
       4   721  24  24.07373   0.07373  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99302  -0.00698  -0.00000    2  -0.00000   0.00000
       6   721  22  21.92125  -0.07875  -0.00000    2  -0.00000   0.00000
       7   721  23  23.01200   0.01200  -0.00000    2  -0.00000   0.00000
       8   721  24  24.07373   0.07373  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29932397

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751237
 *******************************************************************************

     rms-error for type  1:  V =  4.1534D-02     B =  9.0678D-04
     rms-error for type  2:  V =  7.4501D-02     B =  2.2833D-03
     rms-error for type  3:  V =  3.7198D-02     B =  4.2489D-03
     rms-error for type  4:  V =  1.7820D-01     B =  2.1561D-02
     rms-error for type  5:  V =  4.1534D-02     B =  9.0678D-04
     rms-error for type  6:  V =  7.4501D-02     B =  2.2833D-03
     rms-error for type  7:  V =  3.7198D-02     B =  4.2489D-03
     rms-error for type  8:  V =  1.7820D-01     B =  2.1561D-02
     iter.   9     average:  V =  1.7820D-01     B =  2.1561D-02

     execution time for last iteration        10.317 sec


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


 *******************************************************************************
   9 ERR 0.178E+00 0.216E-01 EF  0.69961 -0.00985 D  30.924 M   0.1254  -0.0028
     ETOT      -3090.29932397    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388481     2     2    core     -
          Al     1  13   2  s  1/2      -6.738296     2     4    core     -
          Al     1  13   2  p  1/2      -3.982716
          Al     1  13   2  p  3/2      -3.950364     6    10    core     -

          Ti     2  22   1  s  1/2    -355.644748     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145909     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702963
          Ti     2  22   2  p  3/2     -31.279885     6    10    core     -
          Ti     2  22   3  s  1/2      -3.375336     2    12    core     -
          Ti     2  22   3  p  1/2      -1.691051
          Ti     2  22   3  p  3/2      -1.642891     6    18    core     -

          V      3  23   1  s  1/2    -392.058626     2     2    core     -
          V      3  23   2  s  1/2     -43.002317     2     4    core     -
          V      3  23   2  p  1/2     -36.128216
          V      3  23   2  p  3/2     -35.607817     6    10    core     -
          V      3  23   3  s  1/2      -3.938684     2    12    core     -
          V      3  23   3  p  1/2      -2.082182
          V      3  23   3  p  3/2      -2.020677     6    18    core     -

          Cr     4  24   1  s  1/2    -430.255550     2     2    core     -
          Cr     4  24   2  s  1/2     -48.078261     2     4    core     -
          Cr     4  24   2  p  1/2     -40.769564
          Cr     4  24   2  p  3/2     -40.135732     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490937     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460361
          Cr     4  24   3  p  3/2      -2.383502     6    18    core     -

          Al     5  13   1  s  1/2    -109.388481     2     2    core     -
          Al     5  13   2  s  1/2      -6.738296     2     4    core     -
          Al     5  13   2  p  1/2      -3.982716
          Al     5  13   2  p  3/2      -3.950364     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644748     2     2    core     -
          Ti     6  22   2  s  1/2     -38.145909     2     4    core     -
          Ti     6  22   2  p  1/2     -31.702963
          Ti     6  22   2  p  3/2     -31.279885     6    10    core     -
          Ti     6  22   3  s  1/2      -3.375336     2    12    core     -
          Ti     6  22   3  p  1/2      -1.691051
          Ti     6  22   3  p  3/2      -1.642891     6    18    core     -

          V      7  23   1  s  1/2    -392.058626     2     2    core     -
          V      7  23   2  s  1/2     -43.002317     2     4    core     -
          V      7  23   2  p  1/2     -36.128216
          V      7  23   2  p  3/2     -35.607817     6    10    core     -
          V      7  23   3  s  1/2      -3.938684     2    12    core     -
          V      7  23   3  p  1/2      -2.082182
          V      7  23   3  p  3/2      -2.020677     6    18    core     -

          Cr     8  24   1  s  1/2    -430.255550     2     2    core     -
          Cr     8  24   2  s  1/2     -48.078261     2     4    core     -
          Cr     8  24   2  p  1/2     -40.769564
          Cr     8  24   2  p  3/2     -40.135732     6    10    core     -
          Cr     8  24   3  s  1/2      -4.490937     2    12    core     -
          Cr     8  24   3  p  1/2      -2.460361
          Cr     8  24   3  p  3/2      -2.383502     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38851306      -345274.435    -0.997
   1   1s1/2  1/2  -1   2    -109.38844955       345274.532     0.997
                                                      0.097    -0.000

   1   2s1/2 -1/2  -1  12      -6.73833408       -23348.347    -1.000
   1   2s1/2  1/2  -1   3      -6.73825883        23348.333     1.000
                                                     -0.015    -0.000

   1   2p3/2 -3/2  -2  18      -3.95040883        -3546.763    -1.000
   1   2p3/2 -1/2  -2   4      -3.95037861        -1185.033    -0.331
   1   2p1/2 -1/2   1   5      -3.98270125        -6007.331     0.330
   1   2p3/2  1/2  -2   3      -3.95034844         1179.500     0.336
   1   2p1/2  1/2   1   3      -3.98273140         6012.854    -0.335
   1   2p3/2  3/2  -2   3      -3.95031833         3546.773     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.64475369     -1761365.249    -0.992
   2   1s1/2  1/2  -1   2    -355.64474253      1761365.235     0.992
                                                     -0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.14602931      -154146.984    -0.999
   2   2s1/2  1/2  -1   3     -38.14578953       154148.234     0.999
                                                      1.250    -0.000

   2   2p3/2 -3/2  -2  10     -31.27998120       -25850.564    -0.998
   2   2p3/2 -1/2  -2   3     -31.27991719        -8620.168    -0.332
   2   2p1/2 -1/2   1   5     -31.70293172       -45072.222     0.332
   2   2p3/2  1/2  -2   3     -31.27985321         8613.617     0.333
   2   2p1/2  1/2   1   3     -31.70299452        45078.556    -0.332
   2   2p3/2  3/2  -2   3     -31.27978924        25850.778     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37568772       -21235.773    -1.000
   2   3s1/2  1/2  -1   3      -3.37498508        21235.659     1.000
                                                     -0.114     0.000

   2   3p3/2 -3/2  -2  14      -1.64324017        -2969.164    -1.000
   2   3p3/2 -1/2  -2   4      -1.64300537        -1002.045    -0.320
   2   3p1/2 -1/2   1   5      -1.69093642        -5179.612     0.320
   2   3p3/2  1/2  -2   3      -1.64277286          977.896     0.346
   2   3p1/2  1/2   1   3      -1.69116919         5203.788    -0.346
   2   3p3/2  3/2  -2   3      -1.64254255         2969.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.113
                                      (S)             1.122
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000515

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05863680     -2023745.812    -0.991
   3   1s1/2  1/2  -1   2    -392.05861533      2023745.892     0.991
                                                      0.081    -0.000

   3   2s1/2 -1/2  -1   7     -43.00261394      -180180.209    -0.998
   3   2s1/2  1/2  -1   3     -43.00202051       180183.366     0.998
                                                      3.156    -0.000

   3   2p3/2 -3/2  -2   9     -35.60805329       -30281.391    -0.998
   3   2p3/2 -1/2  -2   3     -35.60789556       -10101.585    -0.332
   3   2p1/2 -1/2   1   5     -36.12813876       -53015.723     0.331
   3   2p3/2  1/2  -2   3     -35.60773791        10086.208     0.334
   3   2p1/2  1/2   1   3     -36.12829329        53030.559    -0.333
   3   2p3/2  3/2  -2   3     -35.60758036        30281.926     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93946187       -25407.120    -1.000
   3   3s1/2  1/2  -1   3      -3.93790673        25406.282     1.000
                                                     -0.838     0.000

   3   3p3/2 -3/2  -2  14      -2.02144183        -3602.988    -1.000
   3   3p3/2 -1/2  -2   4      -2.02092338        -1227.064    -0.311
   3   3p1/2 -1/2   1   5      -2.08193483        -6302.326     0.311
   3   3p3/2  1/2  -2   4      -2.02041362         1176.691     0.355
   3   3p1/2  1/2   1   4      -2.08244583         6352.886    -0.355
   3   3p3/2  3/2  -2   3      -2.01991211         3602.796     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.386
                                      (S)             2.399
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000461

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25550412     -2312190.496    -0.990
   4   1s1/2  1/2  -1   2    -430.25559588      2312188.299     0.990
                                                     -2.198     0.000

   4   2s1/2 -1/2  -1   7     -48.07208532      -209198.431    -0.998
   4   2s1/2  1/2  -1   3     -48.08443798       209130.004     0.998
                                                    -68.427     0.000

   4   2p3/2 -3/2  -2   9     -40.13088684       -35204.256    -0.998
   4   2p3/2 -1/2  -2   4     -40.13408563       -11585.770    -0.346
   4   2p1/2 -1/2   1   5     -40.77117600       -62045.070     0.345
   4   2p3/2  1/2  -2   3     -40.13731609        11886.644     0.319
   4   2p1/2  1/2   1   3     -40.76801652        61755.929    -0.318
   4   2p3/2  3/2  -2   3     -40.14057921        35192.698     0.998
                                                      0.175     0.000

   4   3s1/2 -1/2  -1  11      -4.47630573       -29968.471    -1.000
   4   3s1/2  1/2  -1   3      -4.50556860        29996.314     1.000
                                                     27.843    -0.000

   4   3p3/2 -3/2  -2  14      -2.36925093        -4289.015    -1.000
   4   3p3/2 -1/2  -2   4      -2.37670266        -1188.755    -0.599
   4   3p1/2 -1/2   1   5      -2.46718170        -7821.242     0.598
   4   3p3/2  1/2  -2   4      -2.38566148         2123.822    -0.041
   4   3p1/2  1/2   1   4      -2.45818251         6879.890     0.041
   4   3p3/2  3/2  -2   3      -2.39775374         4295.320     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -42.587
                                      (S)           -42.782
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.38851306      -345274.435    -0.997
   5   1s1/2  1/2  -1   2    -109.38844955       345274.532     0.997
                                                      0.097    -0.000

   5   2s1/2 -1/2  -1  12      -6.73833408       -23348.347    -1.000
   5   2s1/2  1/2  -1   3      -6.73825883        23348.333     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.95040883        -3546.763    -1.000
   5   2p3/2 -1/2  -2   4      -3.95037861        -1185.033    -0.331
   5   2p1/2 -1/2   1   5      -3.98270125        -6007.331     0.330
   5   2p3/2  1/2  -2   3      -3.95034844         1179.500     0.336
   5   2p1/2  1/2   1   3      -3.98273140         6012.854    -0.335
   5   2p3/2  3/2  -2   3      -3.95031833         3546.773     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64475369     -1761365.249    -0.992
   6   1s1/2  1/2  -1   2    -355.64474253      1761365.235     0.992
                                                     -0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.14602931      -154146.984    -0.999
   6   2s1/2  1/2  -1   3     -38.14578953       154148.234     0.999
                                                      1.250    -0.000

   6   2p3/2 -3/2  -2  10     -31.27998120       -25850.564    -0.998
   6   2p3/2 -1/2  -2   3     -31.27991719        -8620.168    -0.332
   6   2p1/2 -1/2   1   5     -31.70293172       -45072.222     0.332
   6   2p3/2  1/2  -2   3     -31.27985321         8613.617     0.333
   6   2p1/2  1/2   1   3     -31.70299452        45078.556    -0.332
   6   2p3/2  3/2  -2   3     -31.27978924        25850.778     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.37568772       -21235.773    -1.000
   6   3s1/2  1/2  -1   3      -3.37498508        21235.659     1.000
                                                     -0.114     0.000

   6   3p3/2 -3/2  -2  14      -1.64324017        -2969.164    -1.000
   6   3p3/2 -1/2  -2   4      -1.64300537        -1002.045    -0.320
   6   3p1/2 -1/2   1   5      -1.69093642        -5179.612     0.320
   6   3p3/2  1/2  -2   3      -1.64277286          977.896     0.346
   6   3p1/2  1/2   1   3      -1.69116919         5203.788    -0.346
   6   3p3/2  3/2  -2   3      -1.64254255         2969.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.113
                                      (S)             1.122
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000515

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.05863680     -2023745.812    -0.991
   7   1s1/2  1/2  -1   2    -392.05861533      2023745.892     0.991
                                                      0.081    -0.000

   7   2s1/2 -1/2  -1   7     -43.00261394      -180180.209    -0.998
   7   2s1/2  1/2  -1   3     -43.00202051       180183.366     0.998
                                                      3.156    -0.000

   7   2p3/2 -3/2  -2   9     -35.60805329       -30281.391    -0.998
   7   2p3/2 -1/2  -2   3     -35.60789556       -10101.585    -0.332
   7   2p1/2 -1/2   1   5     -36.12813876       -53015.723     0.331
   7   2p3/2  1/2  -2   3     -35.60773791        10086.208     0.334
   7   2p1/2  1/2   1   3     -36.12829329        53030.559    -0.333
   7   2p3/2  3/2  -2   3     -35.60758036        30281.926     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.93946187       -25407.120    -1.000
   7   3s1/2  1/2  -1   3      -3.93790673        25406.282     1.000
                                                     -0.838     0.000

   7   3p3/2 -3/2  -2  14      -2.02144183        -3602.988    -1.000
   7   3p3/2 -1/2  -2   4      -2.02092338        -1227.064    -0.311
   7   3p1/2 -1/2   1   5      -2.08193483        -6302.326     0.311
   7   3p3/2  1/2  -2   4      -2.02041362         1176.691     0.355
   7   3p1/2  1/2   1   4      -2.08244583         6352.886    -0.355
   7   3p3/2  3/2  -2   3      -2.01991211         3602.796     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.386
                                      (S)             2.399
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000461

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25550412     -2312190.496    -0.990
   8   1s1/2  1/2  -1   2    -430.25559588      2312188.299     0.990
                                                     -2.198     0.000

   8   2s1/2 -1/2  -1   7     -48.07208532      -209198.431    -0.998
   8   2s1/2  1/2  -1   3     -48.08443798       209130.004     0.998
                                                    -68.427     0.000

   8   2p3/2 -3/2  -2   9     -40.13088684       -35204.256    -0.998
   8   2p3/2 -1/2  -2   4     -40.13408563       -11585.770    -0.346
   8   2p1/2 -1/2   1   5     -40.77117600       -62045.070     0.345
   8   2p3/2  1/2  -2   3     -40.13731609        11886.644     0.319
   8   2p1/2  1/2   1   3     -40.76801652        61755.929    -0.318
   8   2p3/2  3/2  -2   3     -40.14057921        35192.698     0.998
                                                      0.175     0.000

   8   3s1/2 -1/2  -1  11      -4.47630573       -29968.471    -1.000
   8   3s1/2  1/2  -1   3      -4.50556860        29996.314     1.000
                                                     27.843    -0.000

   8   3p3/2 -3/2  -2  14      -2.36925093        -4289.015    -1.000
   8   3p3/2 -1/2  -2   4      -2.37670266        -1188.755    -0.599
   8   3p1/2 -1/2   1   5      -2.46718170        -7821.242     0.598
   8   3p3/2  1/2  -2   4      -2.38566148         2123.822    -0.041
   8   3p1/2  1/2   1   4      -2.45818251         6879.890     0.041
   8   3p3/2  3/2  -2   3      -2.39775374         4295.320     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -42.587
                                      (S)           -42.782
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003000


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318575320
                  INT       -0.0318575320     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003335379
                  INT       -0.0003335379     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049604
                  INT        0.0000049604     RAT   1.0000000000
 IT   2  charge   DNS       -0.0420519513
                  INT       -0.0420519513     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010682714
                  INT       -0.0010682714     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001941040
                  INT       -0.0001941040     RAT   1.0000000000
 IT   3  charge   DNS       -0.0234675456
                  INT       -0.0234675456     RAT   1.0000000000
 IT   3  spin     DNS       -0.0031731267
                  INT       -0.0031731267     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001147000
                  INT       -0.0001147000     RAT   1.0000000000
 IT   4  charge   DNS       -0.0020221379
                  INT       -0.0020221379     RAT   1.0000000000
 IT   4  spin     DNS        0.0034234878
                  INT        0.0034234878     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0001522259
                  INT       -0.0001522259     RAT   1.0000000000
 IT   5  charge   DNS       -0.0318575320
                  INT       -0.0318575320     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003335379
                  INT       -0.0003335379     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000049604
                  INT        0.0000049604     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420519513
                  INT       -0.0420519513     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010682714
                  INT       -0.0010682714     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001941040
                  INT       -0.0001941040     RAT   1.0000000000
 IT   7  charge   DNS       -0.0234675456
                  INT       -0.0234675456     RAT   1.0000000000
 IT   7  spin     DNS       -0.0031731267
                  INT       -0.0031731267     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001147000
                  INT       -0.0001147000     RAT   1.0000000000
 IT   8  charge   DNS       -0.0020221379
                  INT       -0.0020221379     RAT   1.0000000000
 IT   8  spin     DNS        0.0034234878
                  INT        0.0034234878     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001522259
                  INT       -0.0001522259     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9238415407
 <SCF>:     TOTDOSEF    34.3080532079  TOTDOSEFX   34.3080532079

 <CHRDNS>:  TOTNOS       8.9238415407  DQ          -0.0761584593
 <CHRDNS>:  TOTDOS      34.3080532079  TOTDOSX     34.3080532079


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.07615846 els.
 E_F CORRECTION      0.00221984
 NEW FERMI ENERGY    0.70183147


  33 E= 0.7018 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2045   1.0451    0.0018  -0.0019  -0.00000  0.00000    -5.10 s      0.08
  p    1.7829   1.5407   -0.0508  -0.0066   0.00133  0.00001     0.03 ns     0.00
  d    1.8526   0.3458   -0.0293   0.0024  -0.00630 -0.00010    -0.02 cor    0.08
  f    0.3912   0.0610   -0.0134   0.0008  -0.00136  0.00001   -0.01
 sum   4.2311   2.9926   -0.0918  -0.0052  -0.00634 -0.00008    -5.10 v+c   -5.02
 E_band         1.29163130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5607   -0.0034  -0.0017   0.00000  0.00000    -8.55 s      1.12
  p    2.7623   0.6968   -0.1515   0.0002   0.00169 -0.00005    -0.06 ns    -0.01
  d   14.9382   2.5855   -0.4415  -0.0207   0.01683 -0.00098    -0.15 cor    1.11
  f    0.4206   0.0677   -0.0144   0.0008  -0.00135  0.00001   -0.01
 sum  18.3566   3.9107   -0.6108  -0.0214   0.01716 -0.00102    -8.77 v+c   -7.65
 E_band         2.19766666 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2320   0.6027   -0.0027  -0.0020   0.00000  0.00000    -9.75 s      2.40
  p    2.6253   0.7604   -0.1430  -0.0010   0.00182 -0.00004    -0.03 ns    -0.01
  d   18.8382   3.5783   -0.3534  -0.0450   0.02904 -0.00029     0.06 cor    2.39
  f    0.4038   0.0645   -0.0138   0.0008  -0.00131  0.00002   -0.01
 sum  22.0993   5.0059   -0.5130  -0.0472   0.02954 -0.00031    -9.73 v+c   -7.34
 E_band         2.85046817 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.6343   -0.0038   0.0027   0.00000 -0.00000    17.54 s    -42.78
  p    2.5859   0.7990   -0.1537   0.0061   0.00214 -0.00009    -0.16 ns     0.19
  d   20.7210   4.5959   -1.0961   0.3168   0.17176 -0.00394    -2.80 cor  -42.59
  f    0.3882   0.0616   -0.0122   0.0009  -0.00124  0.00002   -0.01
 sum  23.9290   6.0908   -1.2658   0.3266   0.17266 -0.00401    14.56 v+c  -28.03
 E_band         3.49961996 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2045   1.0451    0.0018  -0.0019  -0.00000  0.00000    -5.10 s      0.08
  p    1.7829   1.5407   -0.0508  -0.0066   0.00133  0.00001     0.03 ns     0.00
  d    1.8526   0.3458   -0.0293   0.0024  -0.00630 -0.00010    -0.02 cor    0.08
  f    0.3912   0.0610   -0.0134   0.0008  -0.00136  0.00001   -0.01
 sum   4.2311   2.9926   -0.0918  -0.0052  -0.00634 -0.00008    -5.10 v+c   -5.02
 E_band         1.29163130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5607   -0.0034  -0.0017   0.00000  0.00000    -8.55 s      1.12
  p    2.7623   0.6968   -0.1515   0.0002   0.00169 -0.00005    -0.06 ns    -0.01
  d   14.9382   2.5855   -0.4415  -0.0207   0.01683 -0.00098    -0.15 cor    1.11
  f    0.4206   0.0677   -0.0144   0.0008  -0.00135  0.00001   -0.01
 sum  18.3566   3.9107   -0.6108  -0.0214   0.01716 -0.00102    -8.77 v+c   -7.65
 E_band         2.19766666 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2320   0.6027   -0.0027  -0.0020   0.00000  0.00000    -9.75 s      2.40
  p    2.6253   0.7604   -0.1430  -0.0010   0.00182 -0.00004    -0.03 ns    -0.01
  d   18.8382   3.5783   -0.3534  -0.0450   0.02904 -0.00029     0.06 cor    2.39
  f    0.4038   0.0645   -0.0138   0.0008  -0.00131  0.00002   -0.01
 sum  22.0993   5.0059   -0.5130  -0.0472   0.02954 -0.00031    -9.73 v+c   -7.34
 E_band         2.85046817 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.6343   -0.0038   0.0027   0.00000 -0.00000    17.54 s    -42.78
  p    2.5859   0.7990   -0.1537   0.0061   0.00214 -0.00009    -0.16 ns     0.19
  d   20.7210   4.5959   -1.0961   0.3168   0.17176 -0.00394    -2.80 cor  -42.59
  f    0.3882   0.0616   -0.0122   0.0009  -0.00124  0.00002   -0.01
 sum  23.9290   6.0908   -1.2658   0.3266   0.17266 -0.00401    14.56 v+c  -28.03
 E_band         3.49961996 [Ry]
 -------------------------------------------------------------------------------
 TOT  34.3081   9.0000             0.1263           -0.00271
 E_band         4.91969304 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.992631449427151     
 <SCF>:   QEL    21.910706172019761     
 <SCF>:   QEL    23.005895130359601     
 <SCF>:   QEL    24.090767248192023     
 <SCF>:   QEL    12.992631449427121     
 <SCF>:   QEL    21.910706172019538     
 <SCF>:   QEL    23.005895130359264     
 <SCF>:   QEL    24.090767248195530     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99263  -0.00737  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91071  -0.08929  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00590   0.00590   0.00000    1  -0.00000   0.00000
       4   721  24  24.09077   0.09077  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99263  -0.00737  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91071  -0.08929  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00590   0.00590   0.00000    2   0.00000  -0.00000
       8   721  24  24.09077   0.09077   0.00000    2   0.00000  -0.00000

     total energy       -3090.29773783

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751689
 *******************************************************************************

     rms-error for type  1:  V =  3.5576D-02     B =  9.2890D-04
     rms-error for type  2:  V =  6.3917D-02     B =  2.1746D-03
     rms-error for type  3:  V =  4.0744D-02     B =  4.1260D-03
     rms-error for type  4:  V =  5.5159D-02     B =  2.1581D-02
     rms-error for type  5:  V =  3.5576D-02     B =  9.2890D-04
     rms-error for type  6:  V =  6.3917D-02     B =  2.1746D-03
     rms-error for type  7:  V =  4.0744D-02     B =  4.1260D-03
     rms-error for type  8:  V =  5.5159D-02     B =  2.1581D-02
     iter.  10     average:  V =  6.3917D-02     B =  2.1581D-02

     execution time for last iteration        11.071 sec


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


 *******************************************************************************
  10 ERR 0.639E-01 0.216E-01 EF  0.70183  0.00222 D  34.308 M   0.1263  -0.0027
     ETOT      -3090.29773783    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393397     2     2    core     -
          Al     1  13   2  s  1/2      -6.743508     2     4    core     -
          Al     1  13   2  p  1/2      -3.987855
          Al     1  13   2  p  3/2      -3.955501     6    10    core     -

          Ti     2  22   1  s  1/2    -355.650066     2     2    core     -
          Ti     2  22   2  s  1/2     -38.151826     2     4    core     -
          Ti     2  22   2  p  1/2     -31.708832
          Ti     2  22   2  p  3/2     -31.285756     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379286     2    12    core     -
          Ti     2  22   3  p  1/2      -1.694729
          Ti     2  22   3  p  3/2      -1.646540     6    18    core     -

          V      3  23   1  s  1/2    -392.063434     2     2    core     -
          V      3  23   2  s  1/2     -43.007921     2     4    core     -
          V      3  23   2  p  1/2     -36.133751
          V      3  23   2  p  3/2     -35.613356     6    10    core     -
          V      3  23   3  s  1/2      -3.942245     2    12    core     -
          V      3  23   3  p  1/2      -2.085487
          V      3  23   3  p  3/2      -2.023948     6    18    core     -

          Cr     4  24   1  s  1/2    -430.255330     2     2    core     -
          Cr     4  24   2  s  1/2     -48.080789     2     4    core     -
          Cr     4  24   2  p  1/2     -40.771759
          Cr     4  24   2  p  3/2     -40.137953     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493898     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463119
          Cr     4  24   3  p  3/2      -2.386235     6    18    core     -

          Al     5  13   1  s  1/2    -109.393397     2     2    core     -
          Al     5  13   2  s  1/2      -6.743508     2     4    core     -
          Al     5  13   2  p  1/2      -3.987855
          Al     5  13   2  p  3/2      -3.955501     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650066     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151826     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708832
          Ti     6  22   2  p  3/2     -31.285756     6    10    core     -
          Ti     6  22   3  s  1/2      -3.379286     2    12    core     -
          Ti     6  22   3  p  1/2      -1.694729
          Ti     6  22   3  p  3/2      -1.646540     6    18    core     -

          V      7  23   1  s  1/2    -392.063434     2     2    core     -
          V      7  23   2  s  1/2     -43.007921     2     4    core     -
          V      7  23   2  p  1/2     -36.133751
          V      7  23   2  p  3/2     -35.613356     6    10    core     -
          V      7  23   3  s  1/2      -3.942245     2    12    core     -
          V      7  23   3  p  1/2      -2.085487
          V      7  23   3  p  3/2      -2.023948     6    18    core     -

          Cr     8  24   1  s  1/2    -430.255330     2     2    core     -
          Cr     8  24   2  s  1/2     -48.080789     2     4    core     -
          Cr     8  24   2  p  1/2     -40.771759
          Cr     8  24   2  p  3/2     -40.137953     6    10    core     -
          Cr     8  24   3  s  1/2      -4.493898     2    12    core     -
          Cr     8  24   3  p  1/2      -2.463119
          Cr     8  24   3  p  3/2      -2.386235     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39343033      -345274.649    -0.997
   1   1s1/2  1/2  -1   2    -109.39336363       345274.751     0.997
                                                      0.102    -0.000

   1   2s1/2 -1/2  -1  12      -6.74354775       -23349.270    -1.000
   1   2s1/2  1/2  -1   3      -6.74346874        23349.255     1.000
                                                     -0.015    -0.000

   1   2p3/2 -3/2  -2  18      -3.95554822        -3546.951    -1.000
   1   2p3/2 -1/2  -2   4      -3.95551647        -1185.236    -0.331
   1   2p1/2 -1/2   1   5      -3.98783926        -6007.503     0.330
   1   2p3/2  1/2  -2   3      -3.95548479         1179.426     0.336
   1   2p1/2  1/2   1   3      -3.98787093         6013.303    -0.336
   1   2p3/2  3/2  -2   3      -3.95545317         3546.962     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.65007161     -1761364.378    -0.992
   2   1s1/2  1/2  -1   2    -355.65006007      1761364.363     0.992
                                                     -0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.15195281      -154147.216    -0.999
   2   2s1/2  1/2  -1   3     -38.15169840       154148.543     0.999
                                                      1.328    -0.000

   2   2p3/2 -3/2  -2  10     -31.28585747       -25850.484    -0.998
   2   2p3/2 -1/2  -2   3     -31.28578959        -8620.342    -0.332
   2   2p1/2 -1/2   1   5     -31.70879851       -45071.891     0.332
   2   2p3/2  1/2  -2   3     -31.28572174         8613.395     0.333
   2   2p1/2  1/2   1   3     -31.70886511        45078.608    -0.332
   2   2p3/2  3/2  -2   3     -31.28565390        25850.712     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37965870       -21243.607    -1.000
   2   3s1/2  1/2  -1   3      -3.37891318        21243.486     1.000
                                                     -0.121     0.000

   2   3p3/2 -3/2  -2  14      -1.64690980        -2970.942    -1.000
   2   3p3/2 -1/2  -2   4      -1.64666053        -1003.405    -0.319
   2   3p1/2 -1/2   1   5      -1.69460783        -5181.883     0.319
   2   3p3/2  1/2  -2   3      -1.64641383          977.783     0.347
   2   3p1/2  1/2   1   3      -1.69485479         5207.534    -0.347
   2   3p3/2  3/2  -2   3      -1.64616962         2970.907     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.182
                                      (S)             1.191
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000543

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06344520     -2023744.605    -0.991
   3   1s1/2  1/2  -1   2    -392.06342282      2023744.691     0.991
                                                      0.086    -0.000

   3   2s1/2 -1/2  -1   7     -43.00823766      -180180.158    -0.998
   3   2s1/2  1/2  -1   3     -43.00760485       180183.527     0.998
                                                      3.368    -0.000

   3   2p3/2 -3/2  -2   9     -35.61360784       -30281.225    -0.998
   3   2p3/2 -1/2  -2   3     -35.61343969       -10102.044    -0.332
   3   2p1/2 -1/2   1   5     -36.13366922       -53014.958     0.331
   3   2p3/2  1/2  -2   3     -35.61327164        10085.653     0.334
   3   2p1/2  1/2   1   3     -36.13383394        53030.771    -0.333
   3   2p3/2  3/2  -2   3     -35.61310370        30281.795     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.94307366       -25415.936    -1.000
   3   3s1/2  1/2  -1   3      -3.94141611        25415.038     1.000
                                                     -0.898     0.000

   3   3p3/2 -3/2  -2  14      -2.02476338        -3604.968    -1.000
   3   3p3/2 -1/2  -2   4      -2.02421024        -1229.501    -0.309
   3   3p1/2 -1/2   1   5      -2.08522472        -6303.922     0.309
   3   3p3/2  1/2  -2   4      -2.02366697         1175.815     0.356
   3   3p1/2  1/2   1   4      -2.08576932         6357.809    -0.356
   3   3p3/2  3/2  -2   3      -2.02313307         3604.761     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.542
                                      (S)             2.556
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000488

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25528780     -2312186.368    -0.990
   4   1s1/2  1/2  -1   2    -430.25537150      2312184.226     0.990
                                                     -2.142     0.000

   4   2s1/2 -1/2  -1   7     -48.07471772      -209192.928    -0.998
   4   2s1/2  1/2  -1   3     -48.08686111       209125.597     0.998
                                                    -67.332     0.000

   4   2p3/2 -3/2  -2   9     -40.13319053       -35202.951    -0.998
   4   2p3/2 -1/2  -2   4     -40.13633477       -11587.842    -0.346
   4   2p1/2 -1/2   1   5     -40.77334315       -62040.562     0.345
   4   2p3/2  1/2  -2   3     -40.13950962        11883.533     0.319
   4   2p1/2  1/2   1   3     -40.77023816        61756.415    -0.318
   4   2p3/2  3/2  -2   3     -40.14271599        35191.579     0.998
                                                      0.172     0.000

   4   3s1/2 -1/2  -1  11      -4.47952177       -29974.043    -1.000
   4   3s1/2  1/2  -1   3      -4.50827520        30001.579     1.000
                                                     27.537    -0.000

   4   3p3/2 -3/2  -2  14      -2.37223465        -4290.404    -1.000
   4   3p3/2 -1/2  -2   4      -2.37958618        -1190.570    -0.595
   4   3p1/2 -1/2   1   5      -2.46978919        -7822.127     0.595
   4   3p3/2  1/2  -2   4      -2.38840527         2108.218    -0.033
   4   3p1/2  1/2   1   4      -2.46093020         6898.265     0.034
   4   3p3/2  3/2  -2   3      -2.40023720         4296.636     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -41.747
                                      (S)           -41.937
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002931

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39343033      -345274.649    -0.997
   5   1s1/2  1/2  -1   2    -109.39336363       345274.751     0.997
                                                      0.102    -0.000

   5   2s1/2 -1/2  -1  12      -6.74354775       -23349.270    -1.000
   5   2s1/2  1/2  -1   3      -6.74346874        23349.255     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.95554822        -3546.951    -1.000
   5   2p3/2 -1/2  -2   4      -3.95551647        -1185.236    -0.331
   5   2p1/2 -1/2   1   5      -3.98783926        -6007.503     0.330
   5   2p3/2  1/2  -2   3      -3.95548479         1179.426     0.336
   5   2p1/2  1/2   1   3      -3.98787093         6013.303    -0.336
   5   2p3/2  3/2  -2   3      -3.95545317         3546.962     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    -355.65007161     -1761364.378    -0.992
   6   1s1/2  1/2  -1   2    -355.65006007      1761364.363     0.992
                                                     -0.015    -0.000

   6   2s1/2 -1/2  -1   8     -38.15195281      -154147.216    -0.999
   6   2s1/2  1/2  -1   3     -38.15169840       154148.543     0.999
                                                      1.328    -0.000

   6   2p3/2 -3/2  -2  10     -31.28585747       -25850.484    -0.998
   6   2p3/2 -1/2  -2   3     -31.28578959        -8620.342    -0.332
   6   2p1/2 -1/2   1   5     -31.70879851       -45071.891     0.332
   6   2p3/2  1/2  -2   3     -31.28572174         8613.395     0.333
   6   2p1/2  1/2   1   3     -31.70886511        45078.608    -0.332
   6   2p3/2  3/2  -2   3     -31.28565390        25850.712     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.37965870       -21243.607    -1.000
   6   3s1/2  1/2  -1   3      -3.37891318        21243.486     1.000
                                                     -0.121     0.000

   6   3p3/2 -3/2  -2  14      -1.64690980        -2970.942    -1.000
   6   3p3/2 -1/2  -2   4      -1.64666053        -1003.405    -0.319
   6   3p1/2 -1/2   1   5      -1.69460783        -5181.883     0.319
   6   3p3/2  1/2  -2   3      -1.64641383          977.783     0.347
   6   3p1/2  1/2   1   3      -1.69485479         5207.534    -0.347
   6   3p3/2  3/2  -2   3      -1.64616962         2970.907     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.182
                                      (S)             1.191
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06344520     -2023744.605    -0.991
   7   1s1/2  1/2  -1   2    -392.06342282      2023744.691     0.991
                                                      0.086    -0.000

   7   2s1/2 -1/2  -1   7     -43.00823766      -180180.158    -0.998
   7   2s1/2  1/2  -1   3     -43.00760485       180183.527     0.998
                                                      3.368    -0.000

   7   2p3/2 -3/2  -2   9     -35.61360784       -30281.225    -0.998
   7   2p3/2 -1/2  -2   3     -35.61343969       -10102.044    -0.332
   7   2p1/2 -1/2   1   5     -36.13366922       -53014.958     0.331
   7   2p3/2  1/2  -2   3     -35.61327164        10085.653     0.334
   7   2p1/2  1/2   1   3     -36.13383394        53030.771    -0.333
   7   2p3/2  3/2  -2   3     -35.61310370        30281.795     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.94307366       -25415.936    -1.000
   7   3s1/2  1/2  -1   3      -3.94141611        25415.038     1.000
                                                     -0.898     0.000

   7   3p3/2 -3/2  -2  14      -2.02476338        -3604.968    -1.000
   7   3p3/2 -1/2  -2   4      -2.02421024        -1229.501    -0.309
   7   3p1/2 -1/2   1   5      -2.08522472        -6303.922     0.309
   7   3p3/2  1/2  -2   4      -2.02366697         1175.815     0.356
   7   3p1/2  1/2   1   4      -2.08576932         6357.809    -0.356
   7   3p3/2  3/2  -2   3      -2.02313307         3604.761     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.542
                                      (S)             2.556
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000488

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25528780     -2312186.368    -0.990
   8   1s1/2  1/2  -1   2    -430.25537150      2312184.226     0.990
                                                     -2.142     0.000

   8   2s1/2 -1/2  -1   7     -48.07471772      -209192.928    -0.998
   8   2s1/2  1/2  -1   3     -48.08686111       209125.597     0.998
                                                    -67.332     0.000

   8   2p3/2 -3/2  -2   9     -40.13319053       -35202.951    -0.998
   8   2p3/2 -1/2  -2   4     -40.13633477       -11587.842    -0.346
   8   2p1/2 -1/2   1   5     -40.77334315       -62040.562     0.345
   8   2p3/2  1/2  -2   3     -40.13950962        11883.533     0.319
   8   2p1/2  1/2   1   3     -40.77023816        61756.415    -0.318
   8   2p3/2  3/2  -2   3     -40.14271599        35191.579     0.998
                                                      0.172     0.000

   8   3s1/2 -1/2  -1  11      -4.47952177       -29974.043    -1.000
   8   3s1/2  1/2  -1   3      -4.50827520        30001.579     1.000
                                                     27.537    -0.000

   8   3p3/2 -3/2  -2  14      -2.37223465        -4290.404    -1.000
   8   3p3/2 -1/2  -2   4      -2.37958618        -1190.570    -0.595
   8   3p1/2 -1/2   1   5      -2.46978919        -7822.127     0.595
   8   3p3/2  1/2  -2   4      -2.38840527         2108.218    -0.033
   8   3p1/2  1/2   1   4      -2.46093020         6898.265     0.034
   8   3p3/2  3/2  -2   3      -2.40023720         4296.636     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -41.747
                                      (S)           -41.937
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002931


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321331219
                  INT       -0.0321331219     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003607283
                  INT       -0.0003607283     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006888
                  INT        0.0000006888     RAT   0.9999999999
 IT   2  charge   DNS       -0.0399961991
                  INT       -0.0399961991     RAT   1.0000000000
 IT   2  spin     DNS       -0.0014052659
                  INT       -0.0014052659     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001826749
                  INT       -0.0001826749     RAT   1.0000000000
 IT   3  charge   DNS       -0.0222493479
                  INT       -0.0222493479     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034235288
                  INT       -0.0034235288     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000908653
                  INT       -0.0000908653     RAT   1.0000000000
 IT   4  charge   DNS       -0.0023897124
                  INT       -0.0023897124     RAT   1.0000000000
 IT   4  spin     DNS        0.0024710465
                  INT        0.0024710465     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000899116
                  INT       -0.0000899116     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321331219
                  INT       -0.0321331219     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003607283
                  INT       -0.0003607283     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006888
                  INT        0.0000006888     RAT   0.9999999999
 IT   6  charge   DNS       -0.0399961991
                  INT       -0.0399961991     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014052659
                  INT       -0.0014052659     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001826749
                  INT       -0.0001826749     RAT   1.0000000000
 IT   7  charge   DNS       -0.0222493479
                  INT       -0.0222493479     RAT   1.0000000000
 IT   7  spin     DNS       -0.0034235288
                  INT       -0.0034235288     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000908653
                  INT       -0.0000908653     RAT   1.0000000000
 IT   8  charge   DNS       -0.0023897124
                  INT       -0.0023897124     RAT   1.0000000000
 IT   8  spin     DNS        0.0024710465
                  INT        0.0024710465     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000899116
                  INT       -0.0000899116     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0618960328
 <SCF>:     TOTDOSEF    33.2151955944  TOTDOSEFX   33.2151955944

 <CHRDNS>:  TOTNOS       9.0618960328  DQ           0.0618960328
 <CHRDNS>:  TOTDOS      33.2151955944  TOTDOSX     33.2151955944


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.06189603 els.
 E_F CORRECTION     -0.00186349
 NEW FERMI ENERGY    0.69996798


  33 E= 0.7000 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2008   1.0462    0.0022  -0.0018  -0.00000  0.00000    -5.00 s      0.09
  p    1.6799   1.5405   -0.0456  -0.0065   0.00126  0.00001     0.03 ns     0.00
  d    1.8491   0.3450   -0.0285   0.0023  -0.00657 -0.00010    -0.02 cor    0.09
  f    0.3819   0.0609   -0.0125   0.0008  -0.00145  0.00001   -0.01
 sum   4.1117   2.9926   -0.0845  -0.0052  -0.00676 -0.00008    -5.00 v+c   -4.91
 E_band         1.28644091 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2260   0.5601   -0.0029  -0.0017   0.00000  0.00000    -8.42 s      1.19
  p    2.6086   0.6942   -0.1490   0.0002   0.00186 -0.00005    -0.06 ns    -0.01
  d   14.6624   2.5937   -0.4261  -0.0210   0.02364 -0.00096    -0.14 cor    1.18
  f    0.4097   0.0674   -0.0134   0.0008  -0.00145  0.00001   -0.01
 sum  17.9067   3.9154   -0.5914  -0.0218   0.02405 -0.00099    -8.63 v+c   -7.44
 E_band         2.19479941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2235   0.6015   -0.0023  -0.0020   0.00000  0.00000    -9.66 s      2.56
  p    2.4707   0.7566   -0.1378  -0.0010   0.00192 -0.00004    -0.03 ns    -0.01
  d   18.2564   3.5850   -0.2962  -0.0457   0.03296 -0.00025     0.08 cor    2.54
  f    0.3932   0.0642   -0.0129   0.0007  -0.00141  0.00001   -0.01
 sum  21.3438   5.0074   -0.4492  -0.0480   0.03347 -0.00027    -9.62 v+c   -7.08
 E_band         2.84447482 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2258   0.6327   -0.0032   0.0027   0.00000 -0.00000    17.14 s    -41.94
  p    2.4324   0.7941   -0.1472   0.0060   0.00220 -0.00009    -0.16 ns     0.19
  d   20.0320   4.5965   -0.9599   0.3125   0.16888 -0.00388    -2.77 cor  -41.75
  f    0.3780   0.0614   -0.0114   0.0009  -0.00133  0.00002   -0.01
 sum  23.0682   6.0846   -1.1217   0.3220   0.16975 -0.00395    14.20 v+c  -27.54
 E_band         3.48811283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2008   1.0462    0.0022  -0.0018  -0.00000  0.00000    -5.00 s      0.09
  p    1.6799   1.5405   -0.0456  -0.0065   0.00126  0.00001     0.03 ns     0.00
  d    1.8491   0.3450   -0.0285   0.0023  -0.00657 -0.00010    -0.02 cor    0.09
  f    0.3819   0.0609   -0.0125   0.0008  -0.00145  0.00001   -0.01
 sum   4.1117   2.9926   -0.0845  -0.0052  -0.00676 -0.00008    -5.00 v+c   -4.91
 E_band         1.28644091 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2260   0.5601   -0.0029  -0.0017   0.00000  0.00000    -8.42 s      1.19
  p    2.6086   0.6942   -0.1490   0.0002   0.00186 -0.00005    -0.06 ns    -0.01
  d   14.6624   2.5937   -0.4261  -0.0210   0.02364 -0.00096    -0.14 cor    1.18
  f    0.4097   0.0674   -0.0134   0.0008  -0.00145  0.00001   -0.01
 sum  17.9067   3.9154   -0.5914  -0.0218   0.02405 -0.00099    -8.63 v+c   -7.44
 E_band         2.19479941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2235   0.6015   -0.0023  -0.0020   0.00000  0.00000    -9.66 s      2.56
  p    2.4707   0.7566   -0.1378  -0.0010   0.00192 -0.00004    -0.03 ns    -0.01
  d   18.2564   3.5850   -0.2962  -0.0457   0.03296 -0.00025     0.08 cor    2.54
  f    0.3932   0.0642   -0.0129   0.0007  -0.00141  0.00001   -0.01
 sum  21.3438   5.0074   -0.4492  -0.0480   0.03347 -0.00027    -9.62 v+c   -7.08
 E_band         2.84447482 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2258   0.6327   -0.0032   0.0027   0.00000 -0.00000    17.14 s    -41.94
  p    2.4324   0.7941   -0.1472   0.0060   0.00220 -0.00009    -0.16 ns     0.19
  d   20.0320   4.5965   -0.9599   0.3125   0.16888 -0.00388    -2.77 cor  -41.75
  f    0.3780   0.0614   -0.0114   0.0009  -0.00133  0.00002   -0.01
 sum  23.0682   6.0846   -1.1217   0.3220   0.16975 -0.00395    14.20 v+c  -27.54
 E_band         3.48811283 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2152   9.0000             0.1236           -0.00265
 E_band         4.90691399 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.992582542463303     
 <SCF>:   QEL    21.915419267647383     
 <SCF>:   QEL    23.007367946069614     
 <SCF>:   QEL    24.084630243820204     
 <SCF>:   QEL    12.992582542463326     
 <SCF>:   QEL    21.915419267647465     
 <SCF>:   QEL    23.007367946069696     
 <SCF>:   QEL    24.084630243819003     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99258  -0.00742  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91542  -0.08458  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00737   0.00737   0.00000    1   0.00000  -0.00000
       4   721  24  24.08463   0.08463   0.00000    1   0.00000  -0.00000
       5   721  13  12.99258  -0.00742  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91542  -0.08458   0.00000    2  -0.00000   0.00000
       7   721  23  23.00737   0.00737  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08463   0.08463   0.00000    2  -0.00000   0.00000

     total energy       -3090.29787363

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751084
 *******************************************************************************

     rms-error for type  1:  V =  3.3539D-02     B =  7.9993D-04
     rms-error for type  2:  V =  1.1136D-02     B =  2.0834D-03
     rms-error for type  3:  V =  1.8176D-02     B =  3.9035D-03
     rms-error for type  4:  V =  4.3455D-02     B =  2.0557D-02
     rms-error for type  5:  V =  3.3539D-02     B =  7.9993D-04
     rms-error for type  6:  V =  1.1136D-02     B =  2.0834D-03
     rms-error for type  7:  V =  1.8176D-02     B =  3.9035D-03
     rms-error for type  8:  V =  4.3455D-02     B =  2.0557D-02
     iter.  11     average:  V =  4.3455D-02     B =  2.0557D-02

     execution time for last iteration        11.064 sec


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


 *******************************************************************************
  11 ERR 0.435E-01 0.206E-01 EF  0.69997 -0.00186 D  33.215 M   0.1236  -0.0026
     ETOT      -3090.29787363    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.394574     2     2    core     -
          Al     1  13   2  s  1/2      -6.745317     2     4    core     -
          Al     1  13   2  p  1/2      -3.989589
          Al     1  13   2  p  3/2      -3.957235     6    10    core     -

          Ti     2  22   1  s  1/2    -355.650453     2     2    core     -
          Ti     2  22   2  s  1/2     -38.152931     2     4    core     -
          Ti     2  22   2  p  1/2     -31.709853
          Ti     2  22   2  p  3/2     -31.286782     6    10    core     -
          Ti     2  22   3  s  1/2      -3.380308     2    12    core     -
          Ti     2  22   3  p  1/2      -1.695679
          Ti     2  22   3  p  3/2      -1.647483     6    18    core     -

          V      3  23   1  s  1/2    -392.063244     2     2    core     -
          V      3  23   2  s  1/2     -43.008619     2     4    core     -
          V      3  23   2  p  1/2     -36.134340
          V      3  23   2  p  3/2     -35.613952     6    10    core     -
          V      3  23   3  s  1/2      -3.943123     2    12    core     -
          V      3  23   3  p  1/2      -2.086311
          V      3  23   3  p  3/2      -2.024767     6    18    core     -

          Cr     4  24   1  s  1/2    -430.252347     2     2    core     -
          Cr     4  24   2  s  1/2     -48.079738     2     4    core     -
          Cr     4  24   2  p  1/2     -40.770452
          Cr     4  24   2  p  3/2     -40.136665     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494585     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463778
          Cr     4  24   3  p  3/2      -2.386898     6    18    core     -

          Al     5  13   1  s  1/2    -109.394574     2     2    core     -
          Al     5  13   2  s  1/2      -6.745317     2     4    core     -
          Al     5  13   2  p  1/2      -3.989589
          Al     5  13   2  p  3/2      -3.957235     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650453     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152931     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709853
          Ti     6  22   2  p  3/2     -31.286782     6    10    core     -
          Ti     6  22   3  s  1/2      -3.380308     2    12    core     -
          Ti     6  22   3  p  1/2      -1.695679
          Ti     6  22   3  p  3/2      -1.647483     6    18    core     -

          V      7  23   1  s  1/2    -392.063244     2     2    core     -
          V      7  23   2  s  1/2     -43.008619     2     4    core     -
          V      7  23   2  p  1/2     -36.134340
          V      7  23   2  p  3/2     -35.613952     6    10    core     -
          V      7  23   3  s  1/2      -3.943123     2    12    core     -
          V      7  23   3  p  1/2      -2.086311
          V      7  23   3  p  3/2      -2.024767     6    18    core     -

          Cr     8  24   1  s  1/2    -430.252347     2     2    core     -
          Cr     8  24   2  s  1/2     -48.079738     2     4    core     -
          Cr     8  24   2  p  1/2     -40.770452
          Cr     8  24   2  p  3/2     -40.136665     6    10    core     -
          Cr     8  24   3  s  1/2      -4.494585     2    12    core     -
          Cr     8  24   3  p  1/2      -2.463778
          Cr     8  24   3  p  3/2      -2.386898     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39460856      -345274.548    -0.997
   1   1s1/2  1/2  -1   2    -109.39454017       345274.654     0.997
                                                      0.105    -0.000

   1   2s1/2 -1/2  -1  12      -6.74535749       -23349.178    -1.000
   1   2s1/2  1/2  -1   3      -6.74527651        23349.163     1.000
                                                     -0.015    -0.000

   1   2p3/2 -3/2  -2  18      -3.95728422        -3546.911    -1.000
   1   2p3/2 -1/2  -2   4      -3.95725167        -1185.297    -0.331
   1   2p1/2 -1/2   1   5      -3.98957313        -6007.357     0.330
   1   2p3/2  1/2  -2   3      -3.95721919         1179.339     0.336
   1   2p1/2  1/2   1   3      -3.98960561         6013.305    -0.336
   1   2p3/2  3/2  -2   3      -3.95718677         3546.922     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.65045860     -1761363.552    -0.992
   2   1s1/2  1/2  -1   2    -355.65044704      1761363.535     0.992
                                                     -0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.15306352      -154146.167    -0.999
   2   2s1/2  1/2  -1   3     -38.15279849       154147.553     0.999
                                                      1.386    -0.000

   2   2p3/2 -3/2  -2  10     -31.28688829       -25850.206    -0.998
   2   2p3/2 -1/2  -2   3     -31.28681763        -8620.393    -0.332
   2   2p1/2 -1/2   1   5     -31.70981868       -45071.276     0.331
   2   2p3/2  1/2  -2   3     -31.28674699         8613.162     0.333
   2   2p1/2  1/2   1   3     -31.70988800        45078.268    -0.332
   2   2p3/2  3/2  -2   3     -31.28667638        25850.443     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38069596       -21245.234    -1.000
   2   3s1/2  1/2  -1   3      -3.37991942        21245.106     1.000
                                                     -0.127     0.000

   2   3p3/2 -3/2  -2  14      -1.64786893        -2971.338    -1.000
   2   3p3/2 -1/2  -2   4      -1.64760921        -1004.093    -0.319
   2   3p1/2 -1/2   1   5      -1.69555330        -5181.997     0.319
   2   3p3/2  1/2  -2   3      -1.64735227          977.407     0.347
   2   3p1/2  1/2   1   3      -1.69581051         5208.713    -0.347
   2   3p3/2  3/2  -2   3      -1.64709803         2971.301     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.233
                                      (S)             1.242
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000564

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06325537     -2023743.551    -0.991
   3   1s1/2  1/2  -1   2    -392.06323268      2023743.640     0.991
                                                      0.089    -0.000

   3   2s1/2 -1/2  -1   7     -43.00895095      -180178.574    -0.998
   3   2s1/2  1/2  -1   3     -43.00828749       180182.109     0.998
                                                      3.536    -0.000

   3   2p3/2 -3/2  -2   9     -35.61421577       -30280.833    -0.998
   3   2p3/2 -1/2  -2   3     -35.61403955       -10102.312    -0.332
   3   2p1/2 -1/2   1   5     -36.13425376       -53013.917     0.331
   3   2p3/2  1/2  -2   3     -35.61386345        10085.135     0.334
   3   2p1/2  1/2   1   3     -36.13442637        53030.488    -0.333
   3   2p3/2  3/2  -2   3     -35.61368746        30281.431     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.94399116       -25417.095    -1.000
   3   3s1/2  1/2  -1   3      -3.94225461        25416.146     1.000
                                                     -0.949     0.000

   3   3p3/2 -3/2  -2  14      -2.02562101        -3605.269    -1.000
   3   3p3/2 -1/2  -2   4      -2.02504113        -1230.975    -0.308
   3   3p1/2 -1/2   1   5      -2.08603673        -6303.038     0.308
   3   3p3/2  1/2  -2   4      -2.02447209         1174.739     0.358
   3   3p1/2  1/2   1   4      -2.08660717         6359.487    -0.357
   3   3p3/2  3/2  -2   3      -2.02391332         3605.050     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.661
                                      (S)             2.675
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000509

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25230809     -2312183.741    -0.990
   4   1s1/2  1/2  -1   2    -430.25238681      2312181.638     0.990
                                                     -2.103     0.000

   4   2s1/2 -1/2  -1   7     -48.07374788      -209188.072    -0.998
   4   2s1/2  1/2  -1   3     -48.08572898       209121.604     0.998
                                                    -66.468     0.000

   4   2p3/2 -3/2  -2   9     -40.13196738       -35201.898    -0.998
   4   2p3/2 -1/2  -2   4     -40.13506949       -11589.428    -0.346
   4   2p1/2 -1/2   1   5     -40.77201404       -62037.014     0.345
   4   2p3/2  1/2  -2   3     -40.13820139        11881.118     0.320
   4   2p1/2  1/2   1   3     -40.76895110        61756.720    -0.318
   4   2p3/2  3/2  -2   3     -40.14136396        35190.671     0.998
                                                      0.170     0.000

   4   3s1/2 -1/2  -1  11      -4.48040780       -29972.683    -1.000
   4   3s1/2  1/2  -1   3      -4.50876183        29999.981     1.000
                                                     27.298    -0.000

   4   3p3/2 -3/2  -2  14      -2.37309376        -4290.236    -1.000
   4   3p3/2 -1/2  -2   4      -2.38036550        -1191.677    -0.592
   4   3p1/2 -1/2   1   5      -2.47033133        -7820.556     0.592
   4   3p3/2  1/2  -2   4      -2.38907402         2095.695    -0.028
   4   3p1/2  1/2   1   4      -2.46158328         6910.379     0.028
   4   3p3/2  3/2  -2   3      -2.40070358         4296.412     1.000
                                                      0.017    -0.000

  ---------------------------------------------------------
                                                    -41.086
                                      (S)           -41.273
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002885

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39460856      -345274.548    -0.997
   5   1s1/2  1/2  -1   2    -109.39454017       345274.654     0.997
                                                      0.105    -0.000

   5   2s1/2 -1/2  -1  12      -6.74535749       -23349.178    -1.000
   5   2s1/2  1/2  -1   3      -6.74527651        23349.163     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.95728422        -3546.911    -1.000
   5   2p3/2 -1/2  -2   4      -3.95725167        -1185.297    -0.331
   5   2p1/2 -1/2   1   5      -3.98957313        -6007.357     0.330
   5   2p3/2  1/2  -2   3      -3.95721919         1179.339     0.336
   5   2p1/2  1/2   1   3      -3.98960561         6013.305    -0.336
   5   2p3/2  3/2  -2   3      -3.95718677         3546.922     1.000
                                                      0.000     0.000

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


          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    -355.65045860     -1761363.552    -0.992
   6   1s1/2  1/2  -1   2    -355.65044704      1761363.535     0.992
                                                     -0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15306352      -154146.167    -0.999
   6   2s1/2  1/2  -1   3     -38.15279849       154147.553     0.999
                                                      1.386    -0.000

   6   2p3/2 -3/2  -2  10     -31.28688829       -25850.206    -0.998
   6   2p3/2 -1/2  -2   3     -31.28681763        -8620.393    -0.332
   6   2p1/2 -1/2   1   5     -31.70981868       -45071.276     0.331
   6   2p3/2  1/2  -2   3     -31.28674699         8613.162     0.333
   6   2p1/2  1/2   1   3     -31.70988800        45078.268    -0.332
   6   2p3/2  3/2  -2   3     -31.28667638        25850.443     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38069596       -21245.234    -1.000
   6   3s1/2  1/2  -1   3      -3.37991942        21245.106     1.000
                                                     -0.127     0.000

   6   3p3/2 -3/2  -2  14      -1.64786893        -2971.338    -1.000
   6   3p3/2 -1/2  -2   4      -1.64760921        -1004.093    -0.319
   6   3p1/2 -1/2   1   5      -1.69555330        -5181.997     0.319
   6   3p3/2  1/2  -2   3      -1.64735227          977.407     0.347
   6   3p1/2  1/2   1   3      -1.69581051         5208.713    -0.347
   6   3p3/2  3/2  -2   3      -1.64709803         2971.301     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.233
                                      (S)             1.242
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000564

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06325537     -2023743.551    -0.991
   7   1s1/2  1/2  -1   2    -392.06323268      2023743.640     0.991
                                                      0.089    -0.000

   7   2s1/2 -1/2  -1   7     -43.00895095      -180178.574    -0.998
   7   2s1/2  1/2  -1   3     -43.00828749       180182.109     0.998
                                                      3.536    -0.000

   7   2p3/2 -3/2  -2   9     -35.61421577       -30280.833    -0.998
   7   2p3/2 -1/2  -2   3     -35.61403955       -10102.312    -0.332
   7   2p1/2 -1/2   1   5     -36.13425376       -53013.917     0.331
   7   2p3/2  1/2  -2   3     -35.61386345        10085.135     0.334
   7   2p1/2  1/2   1   3     -36.13442637        53030.488    -0.333
   7   2p3/2  3/2  -2   3     -35.61368746        30281.431     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94399116       -25417.095    -1.000
   7   3s1/2  1/2  -1   3      -3.94225461        25416.146     1.000
                                                     -0.949     0.000

   7   3p3/2 -3/2  -2  14      -2.02562101        -3605.269    -1.000
   7   3p3/2 -1/2  -2   4      -2.02504113        -1230.975    -0.308
   7   3p1/2 -1/2   1   5      -2.08603673        -6303.038     0.308
   7   3p3/2  1/2  -2   4      -2.02447209         1174.739     0.358
   7   3p1/2  1/2   1   4      -2.08660717         6359.487    -0.357
   7   3p3/2  3/2  -2   3      -2.02391332         3605.050     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.661
                                      (S)             2.675
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000509

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25230809     -2312183.741    -0.990
   8   1s1/2  1/2  -1   2    -430.25238681      2312181.638     0.990
                                                     -2.103     0.000

   8   2s1/2 -1/2  -1   7     -48.07374788      -209188.072    -0.998
   8   2s1/2  1/2  -1   3     -48.08572898       209121.604     0.998
                                                    -66.468     0.000

   8   2p3/2 -3/2  -2   9     -40.13196738       -35201.898    -0.998
   8   2p3/2 -1/2  -2   4     -40.13506949       -11589.428    -0.346
   8   2p1/2 -1/2   1   5     -40.77201404       -62037.014     0.345
   8   2p3/2  1/2  -2   3     -40.13820139        11881.118     0.320
   8   2p1/2  1/2   1   3     -40.76895110        61756.720    -0.318
   8   2p3/2  3/2  -2   3     -40.14136396        35190.671     0.998
                                                      0.170     0.000

   8   3s1/2 -1/2  -1  11      -4.48040780       -29972.683    -1.000
   8   3s1/2  1/2  -1   3      -4.50876183        29999.981     1.000
                                                     27.298    -0.000

   8   3p3/2 -3/2  -2  14      -2.37309376        -4290.236    -1.000
   8   3p3/2 -1/2  -2   4      -2.38036550        -1191.677    -0.592
   8   3p1/2 -1/2   1   5      -2.47033133        -7820.556     0.592
   8   3p3/2  1/2  -2   4      -2.38907402         2095.695    -0.028
   8   3p1/2  1/2   1   4      -2.46158328         6910.379     0.028
   8   3p3/2  3/2  -2   3      -2.40070358         4296.412     1.000
                                                      0.017    -0.000

  ---------------------------------------------------------
                                                    -41.086
                                      (S)           -41.273
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002885


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0320073127
                  INT       -0.0320073127     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003415702
                  INT       -0.0003415702     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000021349
                  INT        0.0000021349     RAT   1.0000000000
 IT   2  charge   DNS       -0.0406174952
                  INT       -0.0406174952     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012843294
                  INT       -0.0012843294     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001834660
                  INT       -0.0001834660     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225495523
                  INT       -0.0225495523     RAT   1.0000000000
 IT   3  spin     DNS       -0.0033096867
                  INT       -0.0033096867     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000957790
                  INT       -0.0000957790     RAT   1.0000000000
 IT   4  charge   DNS       -0.0021515706
                  INT       -0.0021515706     RAT   1.0000000000
 IT   4  spin     DNS        0.0027584194
                  INT        0.0027584194     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0001086225
                  INT       -0.0001086225     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320073127
                  INT       -0.0320073127     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003415702
                  INT       -0.0003415702     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000021349
                  INT        0.0000021349     RAT   1.0000000000
 IT   6  charge   DNS       -0.0406174952
                  INT       -0.0406174952     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012843294
                  INT       -0.0012843294     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001834660
                  INT       -0.0001834660     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225495523
                  INT       -0.0225495523     RAT   1.0000000000
 IT   7  spin     DNS       -0.0033096867
                  INT       -0.0033096867     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000957790
                  INT       -0.0000957790     RAT   1.0000000000
 IT   8  charge   DNS       -0.0021515706
                  INT       -0.0021515706     RAT   1.0000000000
 IT   8  spin     DNS        0.0027584194
                  INT        0.0027584194     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001086225
                  INT       -0.0001086225     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0163688350
 <SCF>:     TOTDOSEF    33.6717223652  TOTDOSEFX   33.6717223652

 <CHRDNS>:  TOTNOS       9.0163688350  DQ           0.0163688350
 <CHRDNS>:  TOTDOS      33.6717223652  TOTDOSX     33.6717223652


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01636884 els.
 E_F CORRECTION     -0.00048613
 NEW FERMI ENERGY    0.69948185


  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    0.2026   1.0465    0.0020  -0.0018  -0.00000  0.00000    -4.91 s      0.09
  p    1.7231   1.5404   -0.0455  -0.0064   0.00126  0.00001     0.03 ns     0.00
  d    1.8503   0.3448   -0.0281   0.0023  -0.00638 -0.00010    -0.02 cor    0.09
  f    0.3853   0.0608   -0.0125   0.0007  -0.00140  0.00001   -0.01
 sum   4.1613   2.9925   -0.0842  -0.0051  -0.00652 -0.00008    -4.91 v+c   -4.82
 E_band         1.28508977 [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    0.2303   0.5599   -0.0030  -0.0017   0.00000  0.00000    -8.31 s      1.24
  p    2.6684   0.6933   -0.1452   0.0001   0.00178 -0.00005    -0.06 ns    -0.01
  d   14.7988   2.5953   -0.4225  -0.0210   0.02123 -0.00094    -0.14 cor    1.23
  f    0.4135   0.0674   -0.0134   0.0007  -0.00140  0.00001   -0.01
 sum  18.1111   3.9158   -0.5840  -0.0218   0.02161 -0.00097    -8.51 v+c   -7.28
 E_band         2.19354295 [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    0.2276   0.6013   -0.0024  -0.0019   0.00000  0.00000    -9.58 s      2.67
  p    2.5334   0.7556   -0.1354  -0.0010   0.00186 -0.00004    -0.03 ns    -0.01
  d   18.4963   3.5866   -0.3049  -0.0461   0.03100 -0.00023     0.08 cor    2.66
  f    0.3968   0.0642   -0.0129   0.0007  -0.00135  0.00001   -0.01
 sum  21.6541   5.0076   -0.4555  -0.0483   0.03150 -0.00025    -9.53 v+c   -6.87
 E_band         2.84273997 [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    0.2298   0.6323   -0.0033   0.0026   0.00000 -0.00000    16.86 s    -41.27
  p    2.4966   0.7929   -0.1450   0.0059   0.00215 -0.00009    -0.16 ns     0.19
  d   20.3092   4.5975   -0.9883   0.3086   0.16807 -0.00383    -2.73 cor  -41.09
  f    0.3815   0.0613   -0.0114   0.0009  -0.00128  0.00002   -0.01
 sum  23.4170   6.0840   -1.1480   0.3179   0.16894 -0.00391    13.95 v+c  -27.13
 E_band         3.48554605 [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    0.2026   1.0465    0.0020  -0.0018  -0.00000  0.00000    -4.91 s      0.09
  p    1.7231   1.5404   -0.0455  -0.0064   0.00126  0.00001     0.03 ns     0.00
  d    1.8503   0.3448   -0.0281   0.0023  -0.00638 -0.00010    -0.02 cor    0.09
  f    0.3853   0.0608   -0.0125   0.0007  -0.00140  0.00001   -0.01
 sum   4.1613   2.9925   -0.0842  -0.0051  -0.00652 -0.00008    -4.91 v+c   -4.82
 E_band         1.28508977 [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    0.2303   0.5599   -0.0030  -0.0017   0.00000  0.00000    -8.31 s      1.24
  p    2.6684   0.6933   -0.1452   0.0001   0.00178 -0.00005    -0.06 ns    -0.01
  d   14.7988   2.5953   -0.4225  -0.0210   0.02123 -0.00094    -0.14 cor    1.23
  f    0.4135   0.0674   -0.0134   0.0007  -0.00140  0.00001   -0.01
 sum  18.1111   3.9158   -0.5840  -0.0218   0.02161 -0.00097    -8.51 v+c   -7.28
 E_band         2.19354295 [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    0.2276   0.6013   -0.0024  -0.0019   0.00000  0.00000    -9.58 s      2.67
  p    2.5334   0.7556   -0.1354  -0.0010   0.00186 -0.00004    -0.03 ns    -0.01
  d   18.4963   3.5866   -0.3049  -0.0461   0.03100 -0.00023     0.08 cor    2.66
  f    0.3968   0.0642   -0.0129   0.0007  -0.00135  0.00001   -0.01
 sum  21.6541   5.0076   -0.4555  -0.0483   0.03150 -0.00025    -9.53 v+c   -6.87
 E_band         2.84273997 [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    0.2298   0.6323   -0.0033   0.0026   0.00000 -0.00000    16.86 s    -41.27
  p    2.4966   0.7929   -0.1450   0.0059   0.00215 -0.00009    -0.16 ns     0.19
  d   20.3092   4.5975   -0.9883   0.3086   0.16807 -0.00383    -2.73 cor  -41.09
  f    0.3815   0.0613   -0.0114   0.0009  -0.00128  0.00002   -0.01
 sum  23.4170   6.0840   -1.1480   0.3179   0.16894 -0.00391    13.95 v+c  -27.13
 E_band         3.48554605 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.6717   9.0000             0.1213           -0.00260
 E_band         4.90345937 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.992499539877256     
 <SCF>:   QEL    21.915843243901694     
 <SCF>:   QEL    23.007642671860712     
 <SCF>:   QEL    24.084014544360102     
 <SCF>:   QEL    12.992499539877247     
 <SCF>:   QEL    21.915843243901641     
 <SCF>:   QEL    23.007642671860658     
 <SCF>:   QEL    24.084014544360709     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99250  -0.00750   0.00000    1  -0.00000   0.00000
       2   721  22  21.91584  -0.08416   0.00000    1  -0.00000   0.00000
       3   721  23  23.00764   0.00764   0.00000    1  -0.00000   0.00000
       4   721  24  24.08401   0.08401   0.00000    1  -0.00000   0.00000
       5   721  13  12.99250  -0.00750   0.00000    2   0.00000  -0.00000
       6   721  22  21.91584  -0.08416   0.00000    2   0.00000  -0.00000
       7   721  23  23.00764   0.00764   0.00000    2   0.00000  -0.00000
       8   721  24  24.08401   0.08401   0.00000    2   0.00000  -0.00000

     total energy       -3090.29780694

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750921
 *******************************************************************************

     rms-error for type  1:  V =  3.2909D-02     B =  7.2053D-04
     rms-error for type  2:  V =  1.3652D-02     B =  1.9732D-03
     rms-error for type  3:  V =  1.3107D-02     B =  3.7200D-03
     rms-error for type  4:  V =  4.8609D-02     B =  1.9863D-02
     rms-error for type  5:  V =  3.2909D-02     B =  7.2053D-04
     rms-error for type  6:  V =  1.3652D-02     B =  1.9732D-03
     rms-error for type  7:  V =  1.3107D-02     B =  3.7200D-03
     rms-error for type  8:  V =  4.8609D-02     B =  1.9863D-02
     iter.  12     average:  V =  4.8609D-02     B =  1.9863D-02

     execution time for last iteration        11.063 sec


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


 *******************************************************************************
  12 ERR 0.486E-01 0.199E-01 EF  0.69948 -0.00049 D  33.672 M   0.1213  -0.0026
     ETOT      -3090.29780694    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.648

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.395055     2     2    core     -
          Al     1  13   2  s  1/2      -6.746776     2     4    core     -
          Al     1  13   2  p  1/2      -3.990944
          Al     1  13   2  p  3/2      -3.958592     6    10    core     -

          Ti     2  22   1  s  1/2    -355.649456     2     2    core     -
          Ti     2  22   2  s  1/2     -38.152963     2     4    core     -
          Ti     2  22   2  p  1/2     -31.709758
          Ti     2  22   2  p  3/2     -31.286695     6    10    core     -
          Ti     2  22   3  s  1/2      -3.380823     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696159
          Ti     2  22   3  p  3/2      -1.647962     6    18    core     -

          V      3  23   1  s  1/2    -392.061381     2     2    core     -
          V      3  23   2  s  1/2     -43.008004     2     4    core     -
          V      3  23   2  p  1/2     -36.133561
          V      3  23   2  p  3/2     -35.613184     6    10    core     -
          V      3  23   3  s  1/2      -3.943464     2    12    core     -
          V      3  23   3  p  1/2      -2.086642
          V      3  23   3  p  3/2      -2.025101     6    18    core     -

          Cr     4  24   1  s  1/2    -430.247378     2     2    core     -
          Cr     4  24   2  s  1/2     -48.077151     2     4    core     -
          Cr     4  24   2  p  1/2     -40.767538
          Cr     4  24   2  p  3/2     -40.133777     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494790     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464000
          Cr     4  24   3  p  3/2      -2.387134     6    18    core     -

          Al     5  13   1  s  1/2    -109.395055     2     2    core     -
          Al     5  13   2  s  1/2      -6.746776     2     4    core     -
          Al     5  13   2  p  1/2      -3.990944
          Al     5  13   2  p  3/2      -3.958592     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649456     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152963     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709758
          Ti     6  22   2  p  3/2     -31.286695     6    10    core     -
          Ti     6  22   3  s  1/2      -3.380823     2    12    core     -
          Ti     6  22   3  p  1/2      -1.696159
          Ti     6  22   3  p  3/2      -1.647962     6    18    core     -

          V      7  23   1  s  1/2    -392.061381     2     2    core     -
          V      7  23   2  s  1/2     -43.008004     2     4    core     -
          V      7  23   2  p  1/2     -36.133561
          V      7  23   2  p  3/2     -35.613184     6    10    core     -
          V      7  23   3  s  1/2      -3.943464     2    12    core     -
          V      7  23   3  p  1/2      -2.086642
          V      7  23   3  p  3/2      -2.025101     6    18    core     -

          Cr     8  24   1  s  1/2    -430.247378     2     2    core     -
          Cr     8  24   2  s  1/2     -48.077151     2     4    core     -
          Cr     8  24   2  p  1/2     -40.767538
          Cr     8  24   2  p  3/2     -40.133777     6    10    core     -
          Cr     8  24   3  s  1/2      -4.494790     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464000
          Cr     8  24   3  p  3/2      -2.387134     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39508971      -345274.317    -0.997
   1   1s1/2  1/2  -1   2    -109.39501952       345274.426     0.997
                                                      0.109    -0.000

   1   2s1/2 -1/2  -1  12      -6.74681757       -23348.733    -1.000
   1   2s1/2  1/2  -1   3      -6.74673450        23348.718     1.000
                                                     -0.016    -0.000

   1   2p3/2 -3/2  -2  18      -3.95864197        -3546.784    -1.000
   1   2p3/2 -1/2  -2   4      -3.95860855        -1185.335    -0.330
   1   2p1/2 -1/2   1   5      -3.99092775        -6007.060     0.330
   1   2p3/2  1/2  -2   3      -3.95857521         1179.219     0.336
   1   2p1/2  1/2   1   3      -3.99096108         6013.165    -0.336
   1   2p3/2  3/2  -2   3      -3.95854194         3546.795     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    -355.64946150     -1761362.431    -0.992
   2   1s1/2  1/2  -1   2    -355.64945004      1761362.413     0.992
                                                     -0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.15310200      -154144.314    -0.999
   2   2s1/2  1/2  -1   3     -38.15282350       154145.773     0.999
                                                      1.460    -0.000

   2   2p3/2 -3/2  -2  10     -31.28680610       -25849.759    -0.998
   2   2p3/2 -1/2  -2   3     -31.28673192        -8620.427    -0.332
   2   2p1/2 -1/2   1   5     -31.70972135       -45070.336     0.331
   2   2p3/2  1/2  -2   3     -31.28665776         8612.835     0.333
   2   2p1/2  1/2   1   3     -31.70979412        45077.675    -0.332
   2   2p3/2  3/2  -2   3     -31.28658362        25850.008     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38123114       -21245.510    -1.000
   2   3s1/2  1/2  -1   3      -3.38041522        21245.375     1.000
                                                     -0.136     0.000

   2   3p3/2 -3/2  -2  14      -1.64836659        -2971.448    -1.000
   2   3p3/2 -1/2  -2   4      -1.64809359        -1004.836    -0.318
   2   3p1/2 -1/2   1   5      -1.69602702        -5181.465     0.318
   2   3p3/2  1/2  -2   3      -1.64782367          976.801     0.348
   2   3p1/2  1/2   1   3      -1.69629724         5209.534    -0.348
   2   3p3/2  3/2  -2   3      -1.64755672         2971.408     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.297
                                      (S)             1.307
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000592

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06139200     -2023742.158    -0.991
   3   1s1/2  1/2  -1   2    -392.06136909      2023742.251     0.991
                                                      0.093    -0.000

   3   2s1/2 -1/2  -1   7     -43.00835590      -180175.908    -0.998
   3   2s1/2  1/2  -1   3     -43.00765189       180179.666     0.998
                                                      3.758    -0.000

   3   2p3/2 -3/2  -2   9     -35.61346426       -30280.222    -0.998
   3   2p3/2 -1/2  -2   3     -35.61327739       -10102.635    -0.332
   3   2p1/2 -1/2   1   5     -36.13346972       -53012.386     0.331
   3   2p3/2  1/2  -2   3     -35.61309066        10084.421     0.334
   3   2p1/2  1/2   1   3     -36.13365275        53029.955    -0.333
   3   2p3/2  3/2  -2   3     -35.61290405        30280.858     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.94438466       -25416.246    -1.000
   3   3s1/2  1/2  -1   3      -3.94254387        25415.227     1.000
                                                     -1.019     0.000

   3   3p3/2 -3/2  -2  14      -2.02600547        -3605.148    -1.000
   3   3p3/2 -1/2  -2   4      -2.02539027        -1232.753    -0.307
   3   3p1/2 -1/2   1   5      -2.08635207        -6300.973     0.307
   3   3p3/2  1/2  -2   4      -2.02478726         1173.155     0.359
   3   3p1/2  1/2   1   4      -2.08695658         6360.800    -0.359
   3   3p3/2  3/2  -2   3      -2.02419576         3604.913     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.816
                                      (S)             2.832
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000536

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24734148     -2312180.625    -0.990
   4   1s1/2  1/2  -1   2    -430.24741423      2312178.573     0.990
                                                     -2.052     0.000

   4   2s1/2 -1/2  -1   7     -48.07127096      -209181.597    -0.998
   4   2s1/2  1/2  -1   3     -48.08303140       209116.311     0.998
                                                    -65.286     0.000

   4   2p3/2 -3/2  -2   9     -40.12916639       -35200.529    -0.998
   4   2p3/2 -1/2  -2   4     -40.13221131       -11591.603    -0.345
   4   2p1/2 -1/2   1   5     -40.76907067       -62032.311     0.344
   4   2p3/2  1/2  -2   3     -40.13528493        11877.863     0.320
   4   2p1/2  1/2   1   3     -40.76606480        61757.244    -0.319
   4   2p3/2  3/2  -2   3     -40.13838808        35189.503     0.998
                                                      0.167     0.000

   4   3s1/2 -1/2  -1  11      -4.48088468       -29968.653    -1.000
   4   3s1/2  1/2  -1   3      -4.50869509        29995.617     1.000
                                                     26.965    -0.000

   4   3p3/2 -3/2  -2  14      -2.37359756        -4289.521    -1.000
   4   3p3/2 -1/2  -2   4      -2.38075961        -1193.112    -0.588
   4   3p1/2 -1/2   1   5      -2.47039600        -7817.488     0.588
   4   3p3/2  1/2  -2   4      -2.38931674         2078.620    -0.021
   4   3p1/2  1/2   1   4      -2.46179985         6925.898     0.021
   4   3p3/2  3/2  -2   3      -2.40067287         4295.621     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -40.190
                                      (S)           -40.373
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002827

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39508971      -345274.317    -0.997
   5   1s1/2  1/2  -1   2    -109.39501952       345274.426     0.997
                                                      0.109    -0.000

   5   2s1/2 -1/2  -1  12      -6.74681757       -23348.733    -1.000
   5   2s1/2  1/2  -1   3      -6.74673450        23348.718     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.95864197        -3546.784    -1.000
   5   2p3/2 -1/2  -2   4      -3.95860855        -1185.335    -0.330
   5   2p1/2 -1/2   1   5      -3.99092775        -6007.060     0.330
   5   2p3/2  1/2  -2   3      -3.95857521         1179.219     0.336
   5   2p1/2  1/2   1   3      -3.99096108         6013.165    -0.336
   5   2p3/2  3/2  -2   3      -3.95854194         3546.795     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.093
                                      (S)             0.093
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64946150     -1761362.431    -0.992
   6   1s1/2  1/2  -1   2    -355.64945004      1761362.413     0.992
                                                     -0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15310200      -154144.314    -0.999
   6   2s1/2  1/2  -1   3     -38.15282350       154145.773     0.999
                                                      1.460    -0.000

   6   2p3/2 -3/2  -2  10     -31.28680610       -25849.759    -0.998
   6   2p3/2 -1/2  -2   3     -31.28673192        -8620.427    -0.332
   6   2p1/2 -1/2   1   5     -31.70972135       -45070.336     0.331
   6   2p3/2  1/2  -2   3     -31.28665776         8612.835     0.333
   6   2p1/2  1/2   1   3     -31.70979412        45077.675    -0.332
   6   2p3/2  3/2  -2   3     -31.28658362        25850.008     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38123114       -21245.510    -1.000
   6   3s1/2  1/2  -1   3      -3.38041522        21245.375     1.000
                                                     -0.136     0.000

   6   3p3/2 -3/2  -2  14      -1.64836659        -2971.448    -1.000
   6   3p3/2 -1/2  -2   4      -1.64809359        -1004.836    -0.318
   6   3p1/2 -1/2   1   5      -1.69602702        -5181.465     0.318
   6   3p3/2  1/2  -2   3      -1.64782367          976.801     0.348
   6   3p1/2  1/2   1   3      -1.69629724         5209.534    -0.348
   6   3p3/2  3/2  -2   3      -1.64755672         2971.408     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.297
                                      (S)             1.307
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000592

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06139200     -2023742.158    -0.991
   7   1s1/2  1/2  -1   2    -392.06136909      2023742.251     0.991
                                                      0.093    -0.000

   7   2s1/2 -1/2  -1   7     -43.00835590      -180175.908    -0.998
   7   2s1/2  1/2  -1   3     -43.00765189       180179.666     0.998
                                                      3.758    -0.000

   7   2p3/2 -3/2  -2   9     -35.61346426       -30280.222    -0.998
   7   2p3/2 -1/2  -2   3     -35.61327739       -10102.635    -0.332
   7   2p1/2 -1/2   1   5     -36.13346972       -53012.386     0.331
   7   2p3/2  1/2  -2   3     -35.61309066        10084.421     0.334
   7   2p1/2  1/2   1   3     -36.13365275        53029.955    -0.333
   7   2p3/2  3/2  -2   3     -35.61290405        30280.858     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94438466       -25416.246    -1.000
   7   3s1/2  1/2  -1   3      -3.94254387        25415.227     1.000
                                                     -1.019     0.000

   7   3p3/2 -3/2  -2  14      -2.02600547        -3605.148    -1.000
   7   3p3/2 -1/2  -2   4      -2.02539027        -1232.753    -0.307
   7   3p1/2 -1/2   1   5      -2.08635207        -6300.973     0.307
   7   3p3/2  1/2  -2   4      -2.02478726         1173.155     0.359
   7   3p1/2  1/2   1   4      -2.08695658         6360.800    -0.359
   7   3p3/2  3/2  -2   3      -2.02419576         3604.913     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.816
                                      (S)             2.832
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000536

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24734148     -2312180.625    -0.990
   8   1s1/2  1/2  -1   2    -430.24741423      2312178.573     0.990
                                                     -2.052     0.000

   8   2s1/2 -1/2  -1   7     -48.07127096      -209181.597    -0.998
   8   2s1/2  1/2  -1   3     -48.08303140       209116.311     0.998
                                                    -65.286     0.000

   8   2p3/2 -3/2  -2   9     -40.12916639       -35200.529    -0.998
   8   2p3/2 -1/2  -2   4     -40.13221131       -11591.603    -0.345
   8   2p1/2 -1/2   1   5     -40.76907067       -62032.311     0.344
   8   2p3/2  1/2  -2   3     -40.13528493        11877.863     0.320
   8   2p1/2  1/2   1   3     -40.76606480        61757.244    -0.319
   8   2p3/2  3/2  -2   3     -40.13838808        35189.503     0.998
                                                      0.167     0.000

   8   3s1/2 -1/2  -1  11      -4.48088468       -29968.653    -1.000
   8   3s1/2  1/2  -1   3      -4.50869509        29995.617     1.000
                                                     26.965    -0.000

   8   3p3/2 -3/2  -2  14      -2.37359756        -4289.521    -1.000
   8   3p3/2 -1/2  -2   4      -2.38075961        -1193.112    -0.588
   8   3p1/2 -1/2   1   5      -2.47039600        -7817.488     0.588
   8   3p3/2  1/2  -2   4      -2.38931674         2078.620    -0.021
   8   3p1/2  1/2   1   4      -2.46179985         6925.898     0.021
   8   3p3/2  3/2  -2   3      -2.40067287         4295.621     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -40.190
                                      (S)           -40.373
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002827


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319826946
                  INT       -0.0319826946     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003318639
                  INT       -0.0003318639     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000022177
                  INT        0.0000022177     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407138468
                  INT       -0.0407138468     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012574798
                  INT       -0.0012574798     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001793768
                  INT       -0.0001793768     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225988816
                  INT       -0.0225988816     RAT   1.0000000000
 IT   3  spin     DNS       -0.0032589748
                  INT       -0.0032589748     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000929535
                  INT       -0.0000929535     RAT   1.0000000000
 IT   4  charge   DNS       -0.0020861442
                  INT       -0.0020861442     RAT   1.0000000000
 IT   4  spin     DNS        0.0027662333
                  INT        0.0027662333     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0001091616
                  INT       -0.0001091616     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319826946
                  INT       -0.0319826946     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003318639
                  INT       -0.0003318639     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000022177
                  INT        0.0000022177     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407138468
                  INT       -0.0407138468     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012574798
                  INT       -0.0012574798     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001793768
                  INT       -0.0001793768     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225988816
                  INT       -0.0225988816     RAT   1.0000000000
 IT   7  spin     DNS       -0.0032589748
                  INT       -0.0032589748     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000929535
                  INT       -0.0000929535     RAT   1.0000000000
 IT   8  charge   DNS       -0.0020861442
                  INT       -0.0020861442     RAT   1.0000000000
 IT   8  spin     DNS        0.0027662333
                  INT        0.0027662333     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001091616
                  INT       -0.0001091616     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0089017135
 <SCF>:     TOTDOSEF    33.7504755154  TOTDOSEFX   33.7504755154

 <CHRDNS>:  TOTNOS       9.0089017135  DQ           0.0089017135
 <CHRDNS>:  TOTDOS      33.7504755154  TOTDOSX     33.7504755154


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00890171 els.
 E_F CORRECTION     -0.00026375
 NEW FERMI ENERGY    0.69921810


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2030   1.0466    0.0020  -0.0017  -0.00000  0.00000    -4.79 s      0.09
  p    1.7316   1.5403   -0.0440  -0.0063   0.00124  0.00001     0.03 ns     0.00
  d    1.8502   0.3446   -0.0275   0.0022  -0.00623 -0.00010    -0.02 cor    0.09
  f    0.3858   0.0608   -0.0122   0.0007  -0.00136  0.00001   -0.01
 sum   4.1706   2.9924   -0.0818  -0.0051  -0.00636 -0.00008    -4.79 v+c   -4.70
 E_band         1.28434959 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.5598   -0.0029  -0.0017   0.00000  0.00000    -8.16 s      1.31
  p    2.6789   0.6929   -0.1410   0.0001   0.00173 -0.00005    -0.06 ns    -0.01
  d   14.8263   2.5961   -0.4124  -0.0210   0.02058 -0.00091    -0.13 cor    1.30
  f    0.4141   0.0673   -0.0131   0.0007  -0.00136  0.00001   -0.01
 sum  18.1505   3.9161   -0.5694  -0.0218   0.02094 -0.00094    -8.36 v+c   -7.06
 E_band         2.19291514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2284   0.6012   -0.0023  -0.0019   0.00000  0.00000    -9.48 s      2.83
  p    2.5446   0.7552   -0.1315  -0.0011   0.00181 -0.00004    -0.03 ns    -0.02
  d   18.5377   3.5871   -0.2963  -0.0465   0.02991 -0.00019     0.09 cor    2.82
  f    0.3974   0.0641   -0.0126   0.0007  -0.00132  0.00001   -0.01
 sum  21.7081   5.0075   -0.4427  -0.0488   0.03040 -0.00021    -9.42 v+c   -6.60
 E_band         2.84160037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2306   0.6322   -0.0032   0.0026   0.00000 -0.00000    16.48 s    -40.37
  p    2.5082   0.7924   -0.1411   0.0057   0.00210 -0.00009    -0.15 ns     0.18
  d   20.3509   4.5980   -0.9715   0.3026   0.16515 -0.00376    -2.68 cor  -40.19
  f    0.3820   0.0613   -0.0111   0.0008  -0.00125  0.00002   -0.01
 sum  23.4717   6.0839   -1.1269   0.3117   0.16600 -0.00383    13.63 v+c  -26.56
 E_band         3.48422326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2030   1.0466    0.0020  -0.0017  -0.00000  0.00000    -4.79 s      0.09
  p    1.7316   1.5403   -0.0440  -0.0063   0.00124  0.00001     0.03 ns     0.00
  d    1.8502   0.3446   -0.0275   0.0022  -0.00623 -0.00010    -0.02 cor    0.09
  f    0.3858   0.0608   -0.0122   0.0007  -0.00136  0.00001   -0.01
 sum   4.1706   2.9924   -0.0818  -0.0051  -0.00636 -0.00008    -4.79 v+c   -4.70
 E_band         1.28434959 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.5598   -0.0029  -0.0017   0.00000  0.00000    -8.16 s      1.31
  p    2.6789   0.6929   -0.1410   0.0001   0.00173 -0.00005    -0.06 ns    -0.01
  d   14.8263   2.5961   -0.4124  -0.0210   0.02058 -0.00091    -0.13 cor    1.30
  f    0.4141   0.0673   -0.0131   0.0007  -0.00136  0.00001   -0.01
 sum  18.1505   3.9161   -0.5694  -0.0218   0.02094 -0.00094    -8.36 v+c   -7.06
 E_band         2.19291514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2284   0.6012   -0.0023  -0.0019   0.00000  0.00000    -9.48 s      2.83
  p    2.5446   0.7552   -0.1315  -0.0011   0.00181 -0.00004    -0.03 ns    -0.02
  d   18.5377   3.5871   -0.2963  -0.0465   0.02991 -0.00019     0.09 cor    2.82
  f    0.3974   0.0641   -0.0126   0.0007  -0.00132  0.00001   -0.01
 sum  21.7081   5.0075   -0.4427  -0.0488   0.03040 -0.00021    -9.42 v+c   -6.60
 E_band         2.84160037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2306   0.6322   -0.0032   0.0026   0.00000 -0.00000    16.48 s    -40.37
  p    2.5082   0.7924   -0.1411   0.0057   0.00210 -0.00009    -0.15 ns     0.18
  d   20.3509   4.5980   -0.9715   0.3026   0.16515 -0.00376    -2.68 cor  -40.19
  f    0.3820   0.0613   -0.0111   0.0008  -0.00125  0.00002   -0.01
 sum  23.4717   6.0839   -1.1269   0.3117   0.16600 -0.00383    13.63 v+c  -26.56
 E_band         3.48422326 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7505   9.0000             0.1180           -0.00253
 E_band         4.90154418 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.992370395007212     
 <SCF>:   QEL    21.916145425015646     
 <SCF>:   QEL    23.007537945697944     
 <SCF>:   QEL    24.083946234280887     
 <SCF>:   QEL    12.992370395007303     
 <SCF>:   QEL    21.916145425015905     
 <SCF>:   QEL    23.007537945698292     
 <SCF>:   QEL    24.083946234276794     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99237  -0.00763   0.00000    1   0.00000  -0.00000
       2   721  22  21.91615  -0.08385  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00754   0.00754  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08395   0.08395  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99237  -0.00763   0.00000    2  -0.00000   0.00000
       6   721  22  21.91615  -0.08385  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00754   0.00754  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08395   0.08395  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29782195

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750854
 *******************************************************************************

     rms-error for type  1:  V =  3.0206D-02     B =  6.3409D-04
     rms-error for type  2:  V =  1.7022D-02     B =  1.8489D-03
     rms-error for type  3:  V =  1.2501D-02     B =  3.4975D-03
     rms-error for type  4:  V =  4.7608D-02     B =  1.9053D-02
     rms-error for type  5:  V =  3.0206D-02     B =  6.3409D-04
     rms-error for type  6:  V =  1.7022D-02     B =  1.8489D-03
     rms-error for type  7:  V =  1.2501D-02     B =  3.4975D-03
     rms-error for type  8:  V =  4.7608D-02     B =  1.9053D-02
     iter.  13     average:  V =  4.7608D-02     B =  1.9053D-02

     execution time for last iteration        11.069 sec


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


 *******************************************************************************
  13 ERR 0.476E-01 0.191E-01 EF  0.69922 -0.00026 D  33.750 M   0.1180  -0.0025
     ETOT      -3090.29782195    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.648

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.395221     2     2    core     -
          Al     1  13   2  s  1/2      -6.750220     2     4    core     -
          Al     1  13   2  p  1/2      -3.994051
          Al     1  13   2  p  3/2      -3.961704     6    10    core     -

          Ti     2  22   1  s  1/2    -355.644127     2     2    core     -
          Ti     2  22   2  s  1/2     -38.150978     2     4    core     -
          Ti     2  22   2  p  1/2     -31.707350
          Ti     2  22   2  p  3/2     -31.284314     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381205     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696512
          Ti     2  22   3  p  3/2      -1.648319     6    18    core     -

          V      3  23   1  s  1/2    -392.053491     2     2    core     -
          V      3  23   2  s  1/2     -43.004111     2     4    core     -
          V      3  23   2  p  1/2     -36.129132
          V      3  23   2  p  3/2     -35.608793     6    10    core     -
          V      3  23   3  s  1/2      -3.943510     2    12    core     -
          V      3  23   3  p  1/2      -2.086735
          V      3  23   3  p  3/2      -2.025213     6    18    core     -

          Cr     4  24   1  s  1/2    -430.230764     2     2    core     -
          Cr     4  24   2  s  1/2     -48.067708     2     4    core     -
          Cr     4  24   2  p  1/2     -40.757098
          Cr     4  24   2  p  3/2     -40.123414     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494660     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463990
          Cr     4  24   3  p  3/2      -2.387179     6    18    core     -

          Al     5  13   1  s  1/2    -109.395221     2     2    core     -
          Al     5  13   2  s  1/2      -6.750220     2     4    core     -
          Al     5  13   2  p  1/2      -3.994051
          Al     5  13   2  p  3/2      -3.961704     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644127     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150978     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707350
          Ti     6  22   2  p  3/2     -31.284314     6    10    core     -
          Ti     6  22   3  s  1/2      -3.381205     2    12    core     -
          Ti     6  22   3  p  1/2      -1.696512
          Ti     6  22   3  p  3/2      -1.648319     6    18    core     -

          V      7  23   1  s  1/2    -392.053491     2     2    core     -
          V      7  23   2  s  1/2     -43.004111     2     4    core     -
          V      7  23   2  p  1/2     -36.129132
          V      7  23   2  p  3/2     -35.608793     6    10    core     -
          V      7  23   3  s  1/2      -3.943510     2    12    core     -
          V      7  23   3  p  1/2      -2.086735
          V      7  23   3  p  3/2      -2.025213     6    18    core     -

          Cr     8  24   1  s  1/2    -430.230764     2     2    core     -
          Cr     8  24   2  s  1/2     -48.067708     2     4    core     -
          Cr     8  24   2  p  1/2     -40.757098
          Cr     8  24   2  p  3/2     -40.123414     6    10    core     -
          Cr     8  24   3  s  1/2      -4.494660     2    12    core     -
          Cr     8  24   3  p  1/2      -2.463990
          Cr     8  24   3  p  3/2      -2.387179     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39525806      -345273.483    -0.997
   1   1s1/2  1/2  -1   2    -109.39518304       345273.601     0.997
                                                      0.118    -0.000

   1   2s1/2 -1/2  -1  12      -6.75026400       -23346.905    -1.000
   1   2s1/2  1/2  -1   3      -6.75017533        23346.889     1.000
                                                     -0.016    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175747        -3546.288    -1.000
   1   2p3/2 -1/2  -2   4      -3.96172174        -1185.383    -0.330
   1   2p1/2 -1/2   1   5      -3.99403324        -6005.997     0.330
   1   2p3/2  1/2  -2   3      -3.96168609         1178.844     0.336
   1   2p1/2  1/2   1   3      -3.99406888         6012.524    -0.336
   1   2p3/2  3/2  -2   3      -3.96165051         3546.300     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.102
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.64413287     -1761358.883    -0.992
   2   1s1/2  1/2  -1   2    -355.64412191      1761358.864     0.992
                                                     -0.020    -0.000

   2   2s1/2 -1/2  -1   8     -38.15113881      -154137.827    -0.999
   2   2s1/2  1/2  -1   3     -38.15081811       154139.520     0.999
                                                      1.693    -0.000

   2   2p3/2 -3/2  -2  10     -31.28444197       -25848.240    -0.998
   2   2p3/2 -1/2  -2   3     -31.28435677        -8620.492    -0.332
   2   2p1/2 -1/2   1   5     -31.70730785       -45067.193     0.331
   2   2p3/2  1/2  -2   3     -31.28427160         8611.773     0.333
   2   2p1/2  1/2   1   3     -31.70739141        45075.619    -0.332
   2   2p3/2  3/2  -2   3     -31.28418646        25848.530     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38167441       -21243.719    -1.000
   2   3s1/2  1/2  -1   3      -3.38073499        21243.556     1.000
                                                     -0.163     0.000

   2   3p3/2 -3/2  -2  14      -1.64878499        -2971.204    -1.000
   2   3p3/2 -1/2  -2   4      -1.64847026        -1006.981    -0.316
   2   3p1/2 -1/2   1   5      -1.69636053        -5178.781     0.316
   2   3p3/2  1/2  -2   3      -1.64815961          974.713     0.350
   2   3p1/2  1/2   1   3      -1.69667153         5211.088    -0.350
   2   3p3/2  3/2  -2   3      -1.64785289         2971.157     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.499
                                      (S)             1.510
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000680

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05350282     -2023737.829    -0.991
   3   1s1/2  1/2  -1   2    -392.05347957      2023737.935     0.991
                                                      0.106    -0.000

   3   2s1/2 -1/2  -1   7     -43.00452838      -180166.816    -0.998
   3   2s1/2  1/2  -1   3     -43.00369307       180171.295     0.998
                                                      4.480    -0.000

   3   2p3/2 -3/2  -2   9     -35.60912442       -30278.188    -0.998
   3   2p3/2 -1/2  -2   3     -35.60890311       -10103.660    -0.332
   3   2p1/2 -1/2   1   5     -36.12902379       -53007.340     0.331
   3   2p3/2  1/2  -2   3     -35.60868198        10082.092     0.334
   3   2p1/2  1/2   1   3     -36.12924049        53028.139    -0.333
   3   2p3/2  3/2  -2   3     -35.60846104        30278.947     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.94459895       -25410.467    -1.000
   3   3s1/2  1/2  -1   3      -3.94242086        25409.218     1.000
                                                     -1.248     0.000

   3   3p3/2 -3/2  -2  14      -2.02628246        -3604.092    -1.000
   3   3p3/2 -1/2  -2   4      -2.02555248        -1238.340    -0.302
   3   3p1/2 -1/2   1   5      -2.08639447        -6293.089     0.302
   3   3p3/2  1/2  -2   4      -2.02483965         1167.863     0.364
   3   3p1/2  1/2   1   4      -2.08710915         6363.847    -0.363
   3   3p3/2  3/2  -2   3      -2.02414282         3603.804     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.319
                                      (S)             3.337
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000627

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23073674     -2312171.420    -0.990
   4   1s1/2  1/2  -1   2    -430.23079120      2312169.535     0.990
                                                     -1.884     0.000

   4   2s1/2 -1/2  -1   7     -48.06220055      -209161.291    -0.998
   4   2s1/2  1/2  -1   3     -48.07321557       209100.017     0.998
                                                    -61.274     0.000

   4   2p3/2 -3/2  -2   9     -40.11909860       -35196.290    -0.998
   4   2p3/2 -1/2  -2   4     -40.12195041       -11599.084    -0.345
   4   2p1/2 -1/2   1   5     -40.75853044       -62017.096     0.343
   4   2p3/2  1/2  -2   3     -40.12482739        11867.025     0.321
   4   2p1/2  1/2   1   3     -40.75571706        61759.660    -0.320
   4   2p3/2  3/2  -2   3     -40.12773022        35185.942     0.998
                                                      0.156     0.000

   4   3s1/2 -1/2  -1  11      -4.48167096       -29953.385    -1.000
   4   3s1/2  1/2  -1   3      -4.50764935        29979.183     1.000
                                                     25.798    -0.000

   4   3p3/2 -3/2  -2  14      -2.37454198        -4286.702    -1.000
   4   3p3/2 -1/2  -2   4      -2.38132684        -1198.474    -0.575
   4   3p1/2 -1/2   1   5      -2.46986157        -7805.780     0.575
   4   3p3/2  1/2  -2   4      -2.38936729         2021.911     0.004
   4   3p1/2  1/2   1   4      -2.46178386         6976.524    -0.004
   4   3p3/2  3/2  -2   3      -2.39981684         4292.533     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -37.193
                                      (S)           -37.361
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002633

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39525806      -345273.483    -0.997
   5   1s1/2  1/2  -1   2    -109.39518304       345273.601     0.997
                                                      0.118    -0.000

   5   2s1/2 -1/2  -1  12      -6.75026400       -23346.905    -1.000
   5   2s1/2  1/2  -1   3      -6.75017533        23346.889     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96175747        -3546.288    -1.000
   5   2p3/2 -1/2  -2   4      -3.96172174        -1185.383    -0.330
   5   2p1/2 -1/2   1   5      -3.99403324        -6005.997     0.330
   5   2p3/2  1/2  -2   3      -3.96168609         1178.844     0.336
   5   2p1/2  1/2   1   3      -3.99406888         6012.524    -0.336
   5   2p3/2  3/2  -2   3      -3.96165051         3546.300     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64413287     -1761358.883    -0.992
   6   1s1/2  1/2  -1   2    -355.64412191      1761358.864     0.992
                                                     -0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15113881      -154137.827    -0.999
   6   2s1/2  1/2  -1   3     -38.15081811       154139.520     0.999
                                                      1.693    -0.000

   6   2p3/2 -3/2  -2  10     -31.28444197       -25848.240    -0.998
   6   2p3/2 -1/2  -2   3     -31.28435677        -8620.492    -0.332
   6   2p1/2 -1/2   1   5     -31.70730785       -45067.193     0.331
   6   2p3/2  1/2  -2   3     -31.28427160         8611.773     0.333
   6   2p1/2  1/2   1   3     -31.70739141        45075.619    -0.332
   6   2p3/2  3/2  -2   3     -31.28418646        25848.530     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38167441       -21243.719    -1.000
   6   3s1/2  1/2  -1   3      -3.38073499        21243.556     1.000
                                                     -0.163     0.000

   6   3p3/2 -3/2  -2  14      -1.64878499        -2971.204    -1.000
   6   3p3/2 -1/2  -2   4      -1.64847026        -1006.981    -0.316
   6   3p1/2 -1/2   1   5      -1.69636053        -5178.781     0.316
   6   3p3/2  1/2  -2   3      -1.64815961          974.713     0.350
   6   3p1/2  1/2   1   3      -1.69667153         5211.088    -0.350
   6   3p3/2  3/2  -2   3      -1.64785289         2971.157     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.499
                                      (S)             1.510
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000680

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.05350282     -2023737.829    -0.991
   7   1s1/2  1/2  -1   2    -392.05347957      2023737.935     0.991
                                                      0.106    -0.000

   7   2s1/2 -1/2  -1   7     -43.00452838      -180166.816    -0.998
   7   2s1/2  1/2  -1   3     -43.00369307       180171.295     0.998
                                                      4.480    -0.000

   7   2p3/2 -3/2  -2   9     -35.60912442       -30278.188    -0.998
   7   2p3/2 -1/2  -2   3     -35.60890311       -10103.660    -0.332
   7   2p1/2 -1/2   1   5     -36.12902379       -53007.340     0.331
   7   2p3/2  1/2  -2   3     -35.60868198        10082.092     0.334
   7   2p1/2  1/2   1   3     -36.12924049        53028.139    -0.333
   7   2p3/2  3/2  -2   3     -35.60846104        30278.947     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.94459895       -25410.467    -1.000
   7   3s1/2  1/2  -1   3      -3.94242086        25409.218     1.000
                                                     -1.248     0.000

   7   3p3/2 -3/2  -2  14      -2.02628246        -3604.092    -1.000
   7   3p3/2 -1/2  -2   4      -2.02555248        -1238.340    -0.302
   7   3p1/2 -1/2   1   5      -2.08639447        -6293.089     0.302
   7   3p3/2  1/2  -2   4      -2.02483965         1167.863     0.364
   7   3p1/2  1/2   1   4      -2.08710915         6363.847    -0.363
   7   3p3/2  3/2  -2   3      -2.02414282         3603.804     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.319
                                      (S)             3.337
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000627

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23073674     -2312171.420    -0.990
   8   1s1/2  1/2  -1   2    -430.23079120      2312169.535     0.990
                                                     -1.884     0.000

   8   2s1/2 -1/2  -1   7     -48.06220055      -209161.291    -0.998
   8   2s1/2  1/2  -1   3     -48.07321557       209100.017     0.998
                                                    -61.274     0.000

   8   2p3/2 -3/2  -2   9     -40.11909860       -35196.290    -0.998
   8   2p3/2 -1/2  -2   4     -40.12195041       -11599.084    -0.345
   8   2p1/2 -1/2   1   5     -40.75853044       -62017.096     0.343
   8   2p3/2  1/2  -2   3     -40.12482739        11867.025     0.321
   8   2p1/2  1/2   1   3     -40.75571706        61759.660    -0.320
   8   2p3/2  3/2  -2   3     -40.12773022        35185.942     0.998
                                                      0.156     0.000

   8   3s1/2 -1/2  -1  11      -4.48167096       -29953.385    -1.000
   8   3s1/2  1/2  -1   3      -4.50764935        29979.183     1.000
                                                     25.798    -0.000

   8   3p3/2 -3/2  -2  14      -2.37454198        -4286.702    -1.000
   8   3p3/2 -1/2  -2   4      -2.38132684        -1198.474    -0.575
   8   3p1/2 -1/2   1   5      -2.46986157        -7805.780     0.575
   8   3p3/2  1/2  -2   4      -2.38936729         2021.911     0.004
   8   3p1/2  1/2   1   4      -2.46178386         6976.524    -0.004
   8   3p3/2  3/2  -2   3      -2.39981684         4292.533     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -37.193
                                      (S)           -37.361
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002633


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319811620
                  INT       -0.0319811620     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003081900
                  INT       -0.0003081900     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014975
                  INT        0.0000014975     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407197647
                  INT       -0.0407197647     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012293842
                  INT       -0.0012293842     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001629132
                  INT       -0.0001629132     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225892372
                  INT       -0.0225892372     RAT   1.0000000000
 IT   3  spin     DNS       -0.0031369967
                  INT       -0.0031369967     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000783451
                  INT       -0.0000783451     RAT   1.0000000000
 IT   4  charge   DNS       -0.0019534623
                  INT       -0.0019534623     RAT   1.0000000000
 IT   4  spin     DNS        0.0025877675
                  INT        0.0025877675     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000964324
                  INT       -0.0000964324     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319811620
                  INT       -0.0319811620     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003081900
                  INT       -0.0003081900     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000014975
                  INT        0.0000014975     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407197647
                  INT       -0.0407197647     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012293842
                  INT       -0.0012293842     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001629132
                  INT       -0.0001629132     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225892372
                  INT       -0.0225892372     RAT   1.0000000000
 IT   7  spin     DNS       -0.0031369967
                  INT       -0.0031369967     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000783451
                  INT       -0.0000783451     RAT   1.0000000000
 IT   8  charge   DNS       -0.0019534623
                  INT       -0.0019534623     RAT   1.0000000000
 IT   8  spin     DNS        0.0025877675
                  INT        0.0025877675     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000964324
                  INT       -0.0000964324     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0110079232
 <SCF>:     TOTDOSEF    33.7128443688  TOTDOSEFX   33.7128443688

 <CHRDNS>:  TOTNOS       9.0110079232  DQ           0.0110079232
 <CHRDNS>:  TOTDOS      33.7128443688  TOTDOSX     33.7128443688


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01100792 els.
 E_F CORRECTION     -0.00032652
 NEW FERMI ENERGY    0.69889158


  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    0.2031   1.0469    0.0020  -0.0016  -0.00000  0.00000    -4.38 s      0.10
  p    1.7327   1.5400   -0.0384  -0.0058   0.00114  0.00001     0.03 ns     0.00
  d    1.8492   0.3443   -0.0255   0.0019  -0.00575 -0.00009    -0.02 cor    0.10
  f    0.3854   0.0608   -0.0111   0.0006  -0.00127  0.00001   -0.01
 sum   4.1704   2.9920   -0.0730  -0.0049  -0.00588 -0.00007    -4.38 v+c   -4.28
 E_band         1.28337728 [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    0.2313   0.5596   -0.0024  -0.0016   0.00000  0.00000    -7.67 s      1.51
  p    2.6777   0.6923   -0.1279  -0.0001   0.00162 -0.00004    -0.05 ns    -0.01
  d   14.8245   2.5950   -0.3761  -0.0209   0.01965 -0.00081    -0.11 cor    1.50
  f    0.4137   0.0673   -0.0119   0.0006  -0.00127  0.00001   -0.01
 sum  18.1472   3.9142   -0.5182  -0.0219   0.01999 -0.00084    -7.84 v+c   -6.34
 E_band         2.19076111 [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    0.2284   0.6011   -0.0018  -0.0018   0.00000  0.00000    -9.14 s      3.34
  p    2.5428   0.7549   -0.1186  -0.0013   0.00169 -0.00003    -0.02 ns    -0.02
  d   18.5207   3.5866   -0.2574  -0.0477   0.02705 -0.00008     0.13 cor    3.32
  f    0.3972   0.0641   -0.0115   0.0006  -0.00124  0.00001   -0.01
 sum  21.6890   5.0067   -0.3893  -0.0502   0.02750 -0.00010    -9.04 v+c   -5.72
 E_band         2.83956599 [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    0.2306   0.6324   -0.0027   0.0024   0.00000 -0.00000    15.21 s    -37.36
  p    2.5061   0.7923   -0.1274   0.0050   0.00195 -0.00008    -0.14 ns     0.17
  d   20.3005   4.6012   -0.8867   0.2822   0.15396 -0.00348    -2.49 cor  -37.19
  f    0.3818   0.0613   -0.0101   0.0008  -0.00117  0.00001   -0.01
 sum  23.4191   6.0871   -1.0269   0.2903   0.15474 -0.00354    12.58 v+c  -24.62
 E_band         3.48411895 [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    0.2031   1.0469    0.0020  -0.0016  -0.00000  0.00000    -4.38 s      0.10
  p    1.7327   1.5400   -0.0384  -0.0058   0.00114  0.00001     0.03 ns     0.00
  d    1.8492   0.3443   -0.0255   0.0019  -0.00575 -0.00009    -0.02 cor    0.10
  f    0.3854   0.0608   -0.0111   0.0006  -0.00127  0.00001   -0.01
 sum   4.1704   2.9920   -0.0730  -0.0049  -0.00588 -0.00007    -4.38 v+c   -4.28
 E_band         1.28337728 [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    0.2313   0.5596   -0.0024  -0.0016   0.00000  0.00000    -7.67 s      1.51
  p    2.6777   0.6923   -0.1279  -0.0001   0.00162 -0.00004    -0.05 ns    -0.01
  d   14.8245   2.5950   -0.3761  -0.0209   0.01965 -0.00081    -0.11 cor    1.50
  f    0.4137   0.0673   -0.0119   0.0006  -0.00127  0.00001   -0.01
 sum  18.1472   3.9142   -0.5182  -0.0219   0.01999 -0.00084    -7.84 v+c   -6.34
 E_band         2.19076111 [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    0.2284   0.6011   -0.0018  -0.0018   0.00000  0.00000    -9.14 s      3.34
  p    2.5428   0.7549   -0.1186  -0.0013   0.00169 -0.00003    -0.02 ns    -0.02
  d   18.5207   3.5866   -0.2574  -0.0477   0.02705 -0.00008     0.13 cor    3.32
  f    0.3972   0.0641   -0.0115   0.0006  -0.00124  0.00001   -0.01
 sum  21.6890   5.0067   -0.3893  -0.0502   0.02750 -0.00010    -9.04 v+c   -5.72
 E_band         2.83956599 [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    0.2306   0.6324   -0.0027   0.0024   0.00000 -0.00000    15.21 s    -37.36
  p    2.5061   0.7923   -0.1274   0.0050   0.00195 -0.00008    -0.14 ns     0.17
  d   20.3005   4.6012   -0.8867   0.2822   0.15396 -0.00348    -2.49 cor  -37.19
  f    0.3818   0.0613   -0.0101   0.0008  -0.00117  0.00001   -0.01
 sum  23.4191   6.0871   -1.0269   0.2903   0.15474 -0.00354    12.58 v+c  -24.62
 E_band         3.48411895 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7128   9.0000             0.1066           -0.00228
 E_band         4.89891167 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991961322428905     
 <SCF>:   QEL    21.914150973058902     
 <SCF>:   QEL    23.006744712140001     
 <SCF>:   QEL    24.087142992361610     
 <SCF>:   QEL    12.991961322428521     
 <SCF>:   QEL    21.914150973057335     
 <SCF>:   QEL    23.006744712137944     
 <SCF>:   QEL    24.087142992386791     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99196  -0.00804   0.00000    1  -0.00000   0.00000
       2   721  22  21.91415  -0.08585   0.00000    1  -0.00000   0.00000
       3   721  23  23.00674   0.00674   0.00000    1  -0.00000   0.00000
       4   721  24  24.08714   0.08714  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99196  -0.00804  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91415  -0.08585   0.00000    2   0.00000  -0.00000
       7   721  23  23.00674   0.00674  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08714   0.08714  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29789806

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750806
 *******************************************************************************

     rms-error for type  1:  V =  1.9075D-02     B =  4.2776D-04
     rms-error for type  2:  V =  8.8071D-03     B =  1.4722D-03
     rms-error for type  3:  V =  1.6152D-02     B =  2.7896D-03
     rms-error for type  4:  V =  1.1413D-02     B =  1.6544D-02
     rms-error for type  5:  V =  1.9075D-02     B =  4.2776D-04
     rms-error for type  6:  V =  8.8071D-03     B =  1.4722D-03
     rms-error for type  7:  V =  1.6152D-02     B =  2.7896D-03
     rms-error for type  8:  V =  1.1413D-02     B =  1.6544D-02
     iter.  14     average:  V =  1.9075D-02     B =  1.6544D-02

     execution time for last iteration        11.068 sec


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


 *******************************************************************************
  14 ERR 0.191E-01 0.165E-01 EF  0.69889 -0.00033 D  33.713 M   0.1066  -0.0023
     ETOT      -3090.29789806    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.396888     2     2    core     -
          Al     1  13   2  s  1/2      -6.756176     2     4    core     -
          Al     1  13   2  p  1/2      -3.999553
          Al     1  13   2  p  3/2      -3.967213     6    10    core     -

          Ti     2  22   1  s  1/2    -355.638835     2     2    core     -
          Ti     2  22   2  s  1/2     -38.150134     2     4    core     -
          Ti     2  22   2  p  1/2     -31.705949
          Ti     2  22   2  p  3/2     -31.282949     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382849     2    12    core     -
          Ti     2  22   3  p  1/2      -1.698044
          Ti     2  22   3  p  3/2      -1.649848     6    18    core     -

          V      3  23   1  s  1/2    -392.044774     2     2    core     -
          V      3  23   2  s  1/2     -43.000711     2     4    core     -
          V      3  23   2  p  1/2     -36.125029
          V      3  23   2  p  3/2     -35.604739     6    10    core     -
          V      3  23   3  s  1/2      -3.944571     2    12    core     -
          V      3  23   3  p  1/2      -2.087785
          V      3  23   3  p  3/2      -2.026278     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209579     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056399     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744429
          Cr     4  24   2  p  3/2     -40.110851     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495329     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464752
          Cr     4  24   3  p  3/2      -2.388003     6    18    core     -

          Al     5  13   1  s  1/2    -109.396888     2     2    core     -
          Al     5  13   2  s  1/2      -6.756176     2     4    core     -
          Al     5  13   2  p  1/2      -3.999553
          Al     5  13   2  p  3/2      -3.967213     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638835     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150134     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705949
          Ti     6  22   2  p  3/2     -31.282949     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382849     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698044
          Ti     6  22   3  p  3/2      -1.649848     6    18    core     -

          V      7  23   1  s  1/2    -392.044774     2     2    core     -
          V      7  23   2  s  1/2     -43.000711     2     4    core     -
          V      7  23   2  p  1/2     -36.125029
          V      7  23   2  p  3/2     -35.604739     6    10    core     -
          V      7  23   3  s  1/2      -3.944571     2    12    core     -
          V      7  23   3  p  1/2      -2.087785
          V      7  23   3  p  3/2      -2.026278     6    18    core     -

          Cr     8  24   1  s  1/2    -430.209579     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056399     2     4    core     -
          Cr     8  24   2  p  1/2     -40.744429
          Cr     8  24   2  p  3/2     -40.110851     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495329     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464752
          Cr     8  24   3  p  3/2      -2.388003     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39692897      -345272.494    -0.997
   1   1s1/2  1/2  -1   2    -109.39684711       345272.625     0.997
                                                      0.131    -0.000

   1   2s1/2 -1/2  -1  12      -6.75622454       -23344.821    -1.000
   1   2s1/2  1/2  -1   3      -6.75612794        23344.805     1.000
                                                     -0.016    -0.000

   1   2p3/2 -3/2  -2  18      -3.96727097        -3545.705    -1.000
   1   2p3/2 -1/2  -2   4      -3.96723196        -1185.492    -0.330
   1   2p1/2 -1/2   1   5      -3.99953376        -6004.693     0.330
   1   2p3/2  1/2  -2   3      -3.96719304         1178.353     0.336
   1   2p1/2  1/2   1   3      -3.99957266         6011.819    -0.336
   1   2p3/2  3/2  -2   3      -3.96715421         3545.718     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.116
                                      (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    -355.63884061     -1761354.115    -0.992
   2   1s1/2  1/2  -1   2    -355.63883019      1761354.092     0.992
                                                     -0.023    -0.000

   2   2s1/2 -1/2  -1   8     -38.15032343      -154129.583    -0.999
   2   2s1/2  1/2  -1   3     -38.14994407       154131.599     0.999
                                                      2.017    -0.000

   2   2p3/2 -3/2  -2  10     -31.28309972       -25846.273    -0.998
   2   2p3/2 -1/2  -2   3     -31.28299918        -8620.631    -0.332
   2   2p1/2 -1/2   1   5     -31.70589944       -45063.069     0.331
   2   2p3/2  1/2  -2   3     -31.28289868         8610.344     0.333
   2   2p1/2  1/2   1   3     -31.70599802        45073.007    -0.333
   2   2p3/2  3/2  -2   3     -31.28279823        25846.618     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38340468       -21243.598    -1.000
   2   3s1/2  1/2  -1   3      -3.38229352        21243.398     1.000
                                                     -0.200     0.000

   2   3p3/2 -3/2  -2  14      -1.65039888        -2971.389    -1.000
   2   3p3/2 -1/2  -2   4      -1.65002586        -1010.166    -0.313
   2   3p1/2 -1/2   1   5      -1.69786539        -5175.917     0.313
   2   3p3/2  1/2  -2   3      -1.64965857          972.009     0.353
   2   3p1/2  1/2   1   3      -1.69823310         5214.123    -0.353
   2   3p3/2  3/2  -2   3      -1.64929676         2971.330     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.781
                                      (S)             1.794
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000801

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04478597     -2023731.992    -0.991
   3   1s1/2  1/2  -1   2    -392.04476209      2023732.117     0.991
                                                      0.125    -0.000

   3   2s1/2 -1/2  -1   7     -43.00121993      -180155.195    -0.998
   3   2s1/2  1/2  -1   3     -43.00020189       180160.678     0.998
                                                      5.483    -0.000

   3   2p3/2 -3/2  -2   9     -35.60514248       -30275.546    -0.998
   3   2p3/2 -1/2  -2   3     -35.60487320       -10105.152    -0.331
   3   2p1/2 -1/2   1   5     -36.12489761       -53000.636     0.330
   3   2p3/2  1/2  -2   3     -35.60460419        10078.914     0.334
   3   2p1/2  1/2   1   3     -36.12516119        53025.933    -0.333
   3   2p3/2  3/2  -2   3     -35.60433545        30276.475     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94589514       -25405.541    -1.000
   3   3s1/2  1/2  -1   3      -3.94324726        25403.975     1.000
                                                     -1.566     0.000

   3   3p3/2 -3/2  -2  14      -2.02757732        -3603.297    -1.000
   3   3p3/2 -1/2  -2   4      -2.02668608        -1246.493    -0.295
   3   3p1/2 -1/2   1   5      -2.08737568        -6283.127     0.295
   3   3p3/2  1/2  -2   4      -2.02582034         1160.853     0.370
   3   3p1/2  1/2   1   4      -2.08824373         6369.120    -0.370
   3   3p3/2  3/2  -2   3      -2.02497803         3602.934     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.021
                                      (S)             4.042
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000753

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20956439     -2312158.578    -0.990
   4   1s1/2  1/2  -1   2    -430.20959287      2312156.931     0.990
                                                     -1.647     0.000

   4   2s1/2 -1/2  -1   7     -48.05141982      -209133.809    -0.998
   4   2s1/2  1/2  -1   3     -48.06137920       209078.213     0.998
                                                    -55.596     0.000

   4   2p3/2 -3/2  -2   9     -40.10695347       -35190.516    -0.998
   4   2p3/2 -1/2  -2   4     -40.10953135       -11609.800    -0.343
   4   2p1/2 -1/2   1   5     -40.74572091       -61995.895     0.342
   4   2p3/2  1/2  -2   3     -40.11212978        11851.791     0.322
   4   2p1/2  1/2   1   3     -40.74318019        61763.433    -0.321
   4   2p3/2  3/2  -2   3     -40.11474928        35181.128     0.998
                                                      0.142     0.000

   4   3s1/2 -1/2  -1  11      -4.48363411       -29935.594    -1.000
   4   3s1/2  1/2  -1   3      -4.50702423        29959.718     1.000
                                                     24.125    -0.000

   4   3p3/2 -3/2  -2  14      -2.37663798        -4283.526    -1.000
   4   3p3/2 -1/2  -2   4      -2.38286978        -1208.098    -0.555
   4   3p1/2 -1/2   1   5      -2.46990397        -7788.848     0.555
   4   3p3/2  1/2  -2   4      -2.39016379         1944.647     0.039
   4   3p1/2  1/2   1   4      -2.46257522         7046.858    -0.039
   4   3p3/2  3/2  -2   3      -2.39937012         4288.973     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -32.971
                                      (S)           -33.119
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002345

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39692897      -345272.494    -0.997
   5   1s1/2  1/2  -1   2    -109.39684711       345272.625     0.997
                                                      0.131    -0.000

   5   2s1/2 -1/2  -1  12      -6.75622454       -23344.821    -1.000
   5   2s1/2  1/2  -1   3      -6.75612794        23344.805     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96727097        -3545.705    -1.000
   5   2p3/2 -1/2  -2   4      -3.96723196        -1185.492    -0.330
   5   2p1/2 -1/2   1   5      -3.99953376        -6004.693     0.330
   5   2p3/2  1/2  -2   3      -3.96719304         1178.353     0.336
   5   2p1/2  1/2   1   3      -3.99957266         6011.819    -0.336
   5   2p3/2  3/2  -2   3      -3.96715421         3545.718     1.000
                                                      0.000     0.000

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


          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    -355.63884061     -1761354.115    -0.992
   6   1s1/2  1/2  -1   2    -355.63883019      1761354.092     0.992
                                                     -0.023    -0.000

   6   2s1/2 -1/2  -1   8     -38.15032343      -154129.583    -0.999
   6   2s1/2  1/2  -1   3     -38.14994407       154131.599     0.999
                                                      2.017    -0.000

   6   2p3/2 -3/2  -2  10     -31.28309972       -25846.273    -0.998
   6   2p3/2 -1/2  -2   3     -31.28299918        -8620.631    -0.332
   6   2p1/2 -1/2   1   5     -31.70589944       -45063.069     0.331
   6   2p3/2  1/2  -2   3     -31.28289868         8610.344     0.333
   6   2p1/2  1/2   1   3     -31.70599802        45073.007    -0.333
   6   2p3/2  3/2  -2   3     -31.28279823        25846.618     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38340468       -21243.598    -1.000
   6   3s1/2  1/2  -1   3      -3.38229352        21243.398     1.000
                                                     -0.200     0.000

   6   3p3/2 -3/2  -2  14      -1.65039888        -2971.389    -1.000
   6   3p3/2 -1/2  -2   4      -1.65002586        -1010.166    -0.313
   6   3p1/2 -1/2   1   5      -1.69786539        -5175.917     0.313
   6   3p3/2  1/2  -2   3      -1.64965857          972.009     0.353
   6   3p1/2  1/2   1   3      -1.69823310         5214.123    -0.353
   6   3p3/2  3/2  -2   3      -1.64929676         2971.330     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.781
                                      (S)             1.794
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000801

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04478597     -2023731.992    -0.991
   7   1s1/2  1/2  -1   2    -392.04476209      2023732.117     0.991
                                                      0.125    -0.000

   7   2s1/2 -1/2  -1   7     -43.00121993      -180155.195    -0.998
   7   2s1/2  1/2  -1   3     -43.00020189       180160.678     0.998
                                                      5.483    -0.000

   7   2p3/2 -3/2  -2   9     -35.60514248       -30275.546    -0.998
   7   2p3/2 -1/2  -2   3     -35.60487320       -10105.152    -0.331
   7   2p1/2 -1/2   1   5     -36.12489761       -53000.636     0.330
   7   2p3/2  1/2  -2   3     -35.60460419        10078.914     0.334
   7   2p1/2  1/2   1   3     -36.12516119        53025.933    -0.333
   7   2p3/2  3/2  -2   3     -35.60433545        30276.475     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94589514       -25405.541    -1.000
   7   3s1/2  1/2  -1   3      -3.94324726        25403.975     1.000
                                                     -1.566     0.000

   7   3p3/2 -3/2  -2  14      -2.02757732        -3603.297    -1.000
   7   3p3/2 -1/2  -2   4      -2.02668608        -1246.493    -0.295
   7   3p1/2 -1/2   1   5      -2.08737568        -6283.127     0.295
   7   3p3/2  1/2  -2   4      -2.02582034         1160.853     0.370
   7   3p1/2  1/2   1   4      -2.08824373         6369.120    -0.370
   7   3p3/2  3/2  -2   3      -2.02497803         3602.934     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.021
                                      (S)             4.042
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000753

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.20956439     -2312158.578    -0.990
   8   1s1/2  1/2  -1   2    -430.20959287      2312156.931     0.990
                                                     -1.647     0.000

   8   2s1/2 -1/2  -1   7     -48.05141982      -209133.809    -0.998
   8   2s1/2  1/2  -1   3     -48.06137920       209078.213     0.998
                                                    -55.596     0.000

   8   2p3/2 -3/2  -2   9     -40.10695347       -35190.516    -0.998
   8   2p3/2 -1/2  -2   4     -40.10953135       -11609.800    -0.343
   8   2p1/2 -1/2   1   5     -40.74572091       -61995.895     0.342
   8   2p3/2  1/2  -2   3     -40.11212978        11851.791     0.322
   8   2p1/2  1/2   1   3     -40.74318019        61763.433    -0.321
   8   2p3/2  3/2  -2   3     -40.11474928        35181.128     0.998
                                                      0.142     0.000

   8   3s1/2 -1/2  -1  11      -4.48363411       -29935.594    -1.000
   8   3s1/2  1/2  -1   3      -4.50702423        29959.718     1.000
                                                     24.125    -0.000

   8   3p3/2 -3/2  -2  14      -2.37663798        -4283.526    -1.000
   8   3p3/2 -1/2  -2   4      -2.38286978        -1208.098    -0.555
   8   3p1/2 -1/2   1   5      -2.46990397        -7788.848     0.555
   8   3p3/2  1/2  -2   4      -2.39016379         1944.647     0.039
   8   3p1/2  1/2   1   4      -2.46257522         7046.858    -0.039
   8   3p3/2  3/2  -2   3      -2.39937012         4288.973     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -32.971
                                      (S)           -33.119
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002345


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0320096157
                  INT       -0.0320096157     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002768392
                  INT       -0.0002768392     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001198
                  INT        0.0000001198     RAT   1.0000000000
 IT   2  charge   DNS       -0.0404380600
                  INT       -0.0404380600     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012212939
                  INT       -0.0012212939     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001389471
                  INT       -0.0001389471     RAT   1.0000000000
 IT   3  charge   DNS       -0.0224229991
                  INT       -0.0224229991     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029837671
                  INT       -0.0029837671     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000563146
                  INT       -0.0000563146     RAT   1.0000000000
 IT   4  charge   DNS       -0.0018670742
                  INT       -0.0018670742     RAT   1.0000000000
 IT   4  spin     DNS        0.0022720498
                  INT        0.0022720498     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000743368
                  INT       -0.0000743368     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320096157
                  INT       -0.0320096157     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002768392
                  INT       -0.0002768392     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000001198
                  INT        0.0000001198     RAT   0.9999999998
 IT   6  charge   DNS       -0.0404380600
                  INT       -0.0404380600     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012212939
                  INT       -0.0012212939     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001389471
                  INT       -0.0001389471     RAT   1.0000000000
 IT   7  charge   DNS       -0.0224229991
                  INT       -0.0224229991     RAT   1.0000000000
 IT   7  spin     DNS       -0.0029837671
                  INT       -0.0029837671     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000563146
                  INT       -0.0000563146     RAT   1.0000000000
 IT   8  charge   DNS       -0.0018670742
                  INT       -0.0018670742     RAT   1.0000000000
 IT   8  spin     DNS        0.0022720498
                  INT        0.0022720498     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000743368
                  INT       -0.0000743368     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0318667493
 <SCF>:     TOTDOSEF    33.5462676451  TOTDOSEFX   33.5462676451

 <CHRDNS>:  TOTNOS       9.0318667493  DQ           0.0318667493
 <CHRDNS>:  TOTDOS      33.5462676451  TOTDOSX     33.5462676451


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.03186675 els.
 E_F CORRECTION     -0.00094993
 NEW FERMI ENERGY    0.69794165


  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    0.2029   1.0475    0.0020  -0.0014  -0.00000  0.00000    -3.81 s      0.12
  p    1.7227   1.5395   -0.0302  -0.0053   0.00101  0.00001     0.03 ns     0.00
  d    1.8476   0.3438   -0.0225   0.0015  -0.00512 -0.00009    -0.02 cor    0.12
  f    0.3838   0.0607   -0.0095   0.0005  -0.00115  0.00001   -0.01
 sum   4.1570   2.9915   -0.0602  -0.0046  -0.00526 -0.00007    -3.81 v+c   -3.69
 E_band         1.28069761 [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    0.2304   0.5591   -0.0017  -0.0014   0.00000  0.00000    -6.99 s      1.79
  p    2.6577   0.6907   -0.1093  -0.0004   0.00148 -0.00004    -0.04 ns    -0.01
  d   14.7950   2.5965   -0.3240  -0.0207   0.01902 -0.00066    -0.08 cor    1.78
  f    0.4119   0.0672   -0.0102   0.0005  -0.00116  0.00001   -0.01
 sum  18.0950   3.9135   -0.4452  -0.0221   0.01934 -0.00069    -7.11 v+c   -5.33
 E_band         2.18748724 [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    0.2276   0.6008   -0.0012  -0.0017   0.00000  0.00000    -8.65 s      4.04
  p    2.5228   0.7535   -0.1003  -0.0016   0.00152 -0.00002    -0.01 ns    -0.02
  d   18.4336   3.5877   -0.1982  -0.0493   0.02343  0.00008     0.18 cor    4.02
  f    0.3955   0.0641   -0.0098   0.0005  -0.00113  0.00001   -0.01
 sum  21.5794   5.0060   -0.3095  -0.0522   0.02383  0.00006    -8.49 v+c   -4.47
 E_band         2.83516600 [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    0.2298   0.6321   -0.0020   0.0021   0.00000 -0.00000    13.43 s    -33.12
  p    2.4867   0.7908   -0.1079   0.0042   0.00175 -0.00007    -0.12 ns     0.15
  d   20.1645   4.6048   -0.7578   0.2537   0.13855 -0.00311    -2.23 cor  -32.97
  f    0.3802   0.0612   -0.0087   0.0006  -0.00106  0.00001   -0.01
 sum  23.2611   6.0889   -0.8763   0.2606   0.13924 -0.00316    11.07 v+c  -21.90
 E_band         3.48040315 [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    0.2029   1.0475    0.0020  -0.0014  -0.00000  0.00000    -3.81 s      0.12
  p    1.7227   1.5395   -0.0302  -0.0053   0.00101  0.00001     0.03 ns     0.00
  d    1.8476   0.3438   -0.0225   0.0015  -0.00512 -0.00009    -0.02 cor    0.12
  f    0.3838   0.0607   -0.0095   0.0005  -0.00115  0.00001   -0.01
 sum   4.1570   2.9915   -0.0602  -0.0046  -0.00526 -0.00007    -3.81 v+c   -3.69
 E_band         1.28069761 [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    0.2304   0.5591   -0.0017  -0.0014   0.00000  0.00000    -6.99 s      1.79
  p    2.6577   0.6907   -0.1093  -0.0004   0.00148 -0.00004    -0.04 ns    -0.01
  d   14.7950   2.5965   -0.3240  -0.0207   0.01902 -0.00066    -0.08 cor    1.78
  f    0.4119   0.0672   -0.0102   0.0005  -0.00116  0.00001   -0.01
 sum  18.0950   3.9135   -0.4452  -0.0221   0.01934 -0.00069    -7.11 v+c   -5.33
 E_band         2.18748724 [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    0.2276   0.6008   -0.0012  -0.0017   0.00000  0.00000    -8.65 s      4.04
  p    2.5228   0.7535   -0.1003  -0.0016   0.00152 -0.00002    -0.01 ns    -0.02
  d   18.4336   3.5877   -0.1982  -0.0493   0.02343  0.00008     0.18 cor    4.02
  f    0.3955   0.0641   -0.0098   0.0005  -0.00113  0.00001   -0.01
 sum  21.5794   5.0060   -0.3095  -0.0522   0.02383  0.00006    -8.49 v+c   -4.47
 E_band         2.83516600 [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    0.2298   0.6321   -0.0020   0.0021   0.00000 -0.00000    13.43 s    -33.12
  p    2.4867   0.7908   -0.1079   0.0042   0.00175 -0.00007    -0.12 ns     0.15
  d   20.1645   4.6048   -0.7578   0.2537   0.13855 -0.00311    -2.23 cor  -32.97
  f    0.3802   0.0612   -0.0087   0.0006  -0.00106  0.00001   -0.01
 sum  23.2611   6.0889   -0.8763   0.2606   0.13924 -0.00316    11.07 v+c  -21.90
 E_band         3.48040315 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5463   9.0000             0.0909           -0.00193
 E_band         4.89187700 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991547747895423     
 <SCF>:   QEL    21.913502203014716     
 <SCF>:   QEL    23.006016977298728     
 <SCF>:   QEL    24.088933071798632     
 <SCF>:   QEL    12.991547747895675     
 <SCF>:   QEL    21.913502203016165     
 <SCF>:   QEL    23.006016977300355     
 <SCF>:   QEL    24.088933071780282     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99155  -0.00845  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91350  -0.08650  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00602   0.00602  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08893   0.08893   0.00000    1   0.00000  -0.00000
       5   721  13  12.99155  -0.00845  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91350  -0.08650  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00602   0.00602  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08893   0.08893   0.00000    2  -0.00000   0.00000

     total energy       -3090.29798103

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750574
 *******************************************************************************

     rms-error for type  1:  V =  7.0847D-03     B =  4.5499D-04
     rms-error for type  2:  V =  1.2874D-02     B =  1.0331D-03
     rms-error for type  3:  V =  1.7818D-02     B =  1.8097D-03
     rms-error for type  4:  V =  2.5925D-02     B =  1.2978D-02
     rms-error for type  5:  V =  7.0847D-03     B =  4.5499D-04
     rms-error for type  6:  V =  1.2874D-02     B =  1.0331D-03
     rms-error for type  7:  V =  1.7818D-02     B =  1.8097D-03
     rms-error for type  8:  V =  2.5925D-02     B =  1.2978D-02
     iter.  15     average:  V =  2.5925D-02     B =  1.2978D-02

     execution time for last iteration        11.064 sec


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


 *******************************************************************************
  15 ERR 0.259E-01 0.130E-01 EF  0.69794 -0.00095 D  33.546 M   0.0909  -0.0019
     ETOT      -3090.29798103    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.396952     2     2    core     -
          Al     1  13   2  s  1/2      -6.755963     2     4    core     -
          Al     1  13   2  p  1/2      -3.999366
          Al     1  13   2  p  3/2      -3.967025     6    10    core     -

          Ti     2  22   1  s  1/2    -355.639300     2     2    core     -
          Ti     2  22   2  s  1/2     -38.150299     2     4    core     -
          Ti     2  22   2  p  1/2     -31.706151
          Ti     2  22   2  p  3/2     -31.283149     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382831     2    12    core     -
          Ti     2  22   3  p  1/2      -1.698029
          Ti     2  22   3  p  3/2      -1.649833     6    18    core     -

          V      3  23   1  s  1/2    -392.045556     2     2    core     -
          V      3  23   2  s  1/2     -43.001105     2     4    core     -
          V      3  23   2  p  1/2     -36.125475
          V      3  23   2  p  3/2     -35.605181     6    10    core     -
          V      3  23   3  s  1/2      -3.944597     2    12    core     -
          V      3  23   3  p  1/2      -2.087806
          V      3  23   3  p  3/2      -2.026297     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211319     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057397     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745530
          Cr     4  24   2  p  3/2     -40.111943     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495391     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464799
          Cr     4  24   3  p  3/2      -2.388044     6    18    core     -

          Al     5  13   1  s  1/2    -109.396952     2     2    core     -
          Al     5  13   2  s  1/2      -6.755963     2     4    core     -
          Al     5  13   2  p  1/2      -3.999366
          Al     5  13   2  p  3/2      -3.967025     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639300     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150299     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706151
          Ti     6  22   2  p  3/2     -31.283149     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382831     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698029
          Ti     6  22   3  p  3/2      -1.649833     6    18    core     -

          V      7  23   1  s  1/2    -392.045556     2     2    core     -
          V      7  23   2  s  1/2     -43.001105     2     4    core     -
          V      7  23   2  p  1/2     -36.125475
          V      7  23   2  p  3/2     -35.605181     6    10    core     -
          V      7  23   3  s  1/2      -3.944597     2    12    core     -
          V      7  23   3  p  1/2      -2.087806
          V      7  23   3  p  3/2      -2.026297     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211319     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057397     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745530
          Cr     8  24   2  p  3/2     -40.111943     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495391     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464799
          Cr     8  24   3  p  3/2      -2.388044     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39699267      -345272.594    -0.997
   1   1s1/2  1/2  -1   2    -109.39691157       345272.724     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.75601046       -23344.979    -1.000
   1   2s1/2  1/2  -1   3      -6.75591474        23344.964     1.000
                                                     -0.015    -0.000

   1   2p3/2 -3/2  -2  18      -3.96708280        -3545.748    -1.000
   1   2p3/2 -1/2  -2   4      -3.96704414        -1185.473    -0.330
   1   2p1/2 -1/2   1   5      -3.99934676        -6004.800     0.330
   1   2p3/2  1/2  -2   3      -3.96700558         1178.399     0.336
   1   2p1/2  1/2   1   3      -3.99938531         6011.861    -0.336
   1   2p3/2  3/2  -2   3      -3.96696710         3545.762     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.115
                                      (S)             0.114
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63930552     -1761354.453    -0.992
   2   1s1/2  1/2  -1   2    -355.63929508      1761354.432     0.992
                                                     -0.022    -0.000

   2   2s1/2 -1/2  -1   8     -38.15048708      -154130.147    -0.999
   2   2s1/2  1/2  -1   3     -38.15011087       154132.146     0.999
                                                      1.999    -0.000

   2   2p3/2 -3/2  -2  10     -31.28329843       -25846.406    -0.998
   2   2p3/2 -1/2  -2   3     -31.28319870        -8620.633    -0.332
   2   2p1/2 -1/2   1   5     -31.70610219       -45063.337     0.331
   2   2p3/2  1/2  -2   3     -31.28309903         8610.429     0.333
   2   2p1/2  1/2   1   3     -31.70619996        45073.195    -0.333
   2   2p3/2  3/2  -2   3     -31.28299939        25846.748     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38338184       -21243.685    -1.000
   2   3s1/2  1/2  -1   3      -3.38227973        21243.487     1.000
                                                     -0.198     0.000

   2   3p3/2 -3/2  -2  14      -1.65037970        -2971.397    -1.000
   2   3p3/2 -1/2  -2   4      -1.65000975        -1010.003    -0.313
   2   3p1/2 -1/2   1   5      -1.69785225        -5176.100     0.313
   2   3p3/2  1/2  -2   3      -1.64964544          972.156     0.353
   2   3p1/2  1/2   1   3      -1.69821698         5213.995    -0.353
   2   3p3/2  3/2  -2   3      -1.64928651         2971.340     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.766
                                      (S)             1.780
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000796

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04556768     -2023732.438    -0.991
   3   1s1/2  1/2  -1   2    -392.04554391      2023732.562     0.991
                                                      0.125    -0.000

   3   2s1/2 -1/2  -1   7     -43.00161095      -180156.056    -0.998
   3   2s1/2  1/2  -1   3     -43.00059999       180161.501     0.998
                                                      5.445    -0.000

   3   2p3/2 -3/2  -2   9     -35.60558174       -30275.739    -0.998
   3   2p3/2 -1/2  -2   3     -35.60531433       -10105.124    -0.331
   3   2p1/2 -1/2   1   5     -36.12534420       -53001.053     0.330
   3   2p3/2  1/2  -2   3     -35.60504718        10079.068     0.334
   3   2p1/2  1/2   1   3     -36.12560595        53026.175    -0.333
   3   2p3/2  3/2  -2   3     -35.60478030        30276.662     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94591241       -25406.077    -1.000
   3   3s1/2  1/2  -1   3      -3.94328253        25404.522     1.000
                                                     -1.555     0.000

   3   3p3/2 -3/2  -2  14      -2.02758793        -3603.397    -1.000
   3   3p3/2 -1/2  -2   4      -2.02670292        -1246.200    -0.295
   3   3p1/2 -1/2   1   5      -2.08739954        -6283.634     0.295
   3   3p3/2  1/2  -2   4      -2.02584305         1161.143     0.370
   3   3p1/2  1/2   1   4      -2.08826170         6369.042    -0.370
   3   3p3/2  3/2  -2   3      -2.02500630         3603.037     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.994
                                      (S)             4.015
  *********************************************************


          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    -430.21130392     -2312159.537    -0.990
   4   1s1/2  1/2  -1   2    -430.21133363      2312157.885     0.990
                                                     -1.652     0.000

   4   2s1/2 -1/2  -1   7     -48.05241247      -209135.716    -0.998
   4   2s1/2  1/2  -1   3     -48.06238199       209080.073     0.998
                                                    -55.643     0.000

   4   2p3/2 -3/2  -2   9     -40.10804158       -35190.921    -0.998
   4   2p3/2 -1/2  -2   4     -40.11062221       -11609.808    -0.343
   4   2p1/2 -1/2   1   5     -40.74682263       -61996.715     0.342
   4   2p3/2  1/2  -2   3     -40.11322345        11852.060     0.322
   4   2p1/2  1/2   1   3     -40.74427915        61764.000    -0.321
   4   2p3/2  3/2  -2   3     -40.11584580        35181.525     0.998
                                                      0.142     0.000

   4   3s1/2 -1/2  -1  11      -4.48368125       -29937.242    -1.000
   4   3s1/2  1/2  -1   3      -4.50710177        29961.347     1.000
                                                     24.105    -0.000

   4   3p3/2 -3/2  -2  14      -2.37666350        -4283.843    -1.000
   4   3p3/2 -1/2  -2   4      -2.38290225        -1208.052    -0.556
   4   3p1/2 -1/2   1   5      -2.46995923        -7789.550     0.555
   4   3p3/2  1/2  -2   4      -2.39020549         1945.647     0.038
   4   3p1/2  1/2   1   4      -2.46262128         7046.519    -0.038
   4   3p3/2  3/2  -2   3      -2.39942655         4289.285     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -33.041
                                      (S)           -33.189
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002350

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39699267      -345272.594    -0.997
   5   1s1/2  1/2  -1   2    -109.39691157       345272.724     0.997
                                                      0.130    -0.000

   5   2s1/2 -1/2  -1  12      -6.75601046       -23344.979    -1.000
   5   2s1/2  1/2  -1   3      -6.75591474        23344.964     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96708280        -3545.748    -1.000
   5   2p3/2 -1/2  -2   4      -3.96704414        -1185.473    -0.330
   5   2p1/2 -1/2   1   5      -3.99934676        -6004.800     0.330
   5   2p3/2  1/2  -2   3      -3.96700558         1178.399     0.336
   5   2p1/2  1/2   1   3      -3.99938531         6011.861    -0.336
   5   2p3/2  3/2  -2   3      -3.96696710         3545.762     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.115
                                      (S)             0.114
  *********************************************************


          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    -355.63930552     -1761354.453    -0.992
   6   1s1/2  1/2  -1   2    -355.63929508      1761354.432     0.992
                                                     -0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.15048708      -154130.147    -0.999
   6   2s1/2  1/2  -1   3     -38.15011087       154132.146     0.999
                                                      1.999    -0.000

   6   2p3/2 -3/2  -2  10     -31.28329843       -25846.406    -0.998
   6   2p3/2 -1/2  -2   3     -31.28319870        -8620.633    -0.332
   6   2p1/2 -1/2   1   5     -31.70610219       -45063.337     0.331
   6   2p3/2  1/2  -2   3     -31.28309903         8610.429     0.333
   6   2p1/2  1/2   1   3     -31.70619996        45073.195    -0.333
   6   2p3/2  3/2  -2   3     -31.28299939        25846.748     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38338184       -21243.685    -1.000
   6   3s1/2  1/2  -1   3      -3.38227973        21243.487     1.000
                                                     -0.198     0.000

   6   3p3/2 -3/2  -2  14      -1.65037970        -2971.397    -1.000
   6   3p3/2 -1/2  -2   4      -1.65000975        -1010.003    -0.313
   6   3p1/2 -1/2   1   5      -1.69785225        -5176.100     0.313
   6   3p3/2  1/2  -2   3      -1.64964544          972.156     0.353
   6   3p1/2  1/2   1   3      -1.69821698         5213.995    -0.353
   6   3p3/2  3/2  -2   3      -1.64928651         2971.340     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.766
                                      (S)             1.780
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000796

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04556768     -2023732.438    -0.991
   7   1s1/2  1/2  -1   2    -392.04554391      2023732.562     0.991
                                                      0.125    -0.000

   7   2s1/2 -1/2  -1   7     -43.00161095      -180156.056    -0.998
   7   2s1/2  1/2  -1   3     -43.00059999       180161.501     0.998
                                                      5.445    -0.000

   7   2p3/2 -3/2  -2   9     -35.60558174       -30275.739    -0.998
   7   2p3/2 -1/2  -2   3     -35.60531433       -10105.124    -0.331
   7   2p1/2 -1/2   1   5     -36.12534420       -53001.053     0.330
   7   2p3/2  1/2  -2   3     -35.60504718        10079.068     0.334
   7   2p1/2  1/2   1   3     -36.12560595        53026.175    -0.333
   7   2p3/2  3/2  -2   3     -35.60478030        30276.662     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94591241       -25406.077    -1.000
   7   3s1/2  1/2  -1   3      -3.94328253        25404.522     1.000
                                                     -1.555     0.000

   7   3p3/2 -3/2  -2  14      -2.02758793        -3603.397    -1.000
   7   3p3/2 -1/2  -2   4      -2.02670292        -1246.200    -0.295
   7   3p1/2 -1/2   1   5      -2.08739954        -6283.634     0.295
   7   3p3/2  1/2  -2   4      -2.02584305         1161.143     0.370
   7   3p1/2  1/2   1   4      -2.08826170         6369.042    -0.370
   7   3p3/2  3/2  -2   3      -2.02500630         3603.037     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.994
                                      (S)             4.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000748

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21130392     -2312159.537    -0.990
   8   1s1/2  1/2  -1   2    -430.21133363      2312157.885     0.990
                                                     -1.652     0.000

   8   2s1/2 -1/2  -1   7     -48.05241247      -209135.716    -0.998
   8   2s1/2  1/2  -1   3     -48.06238199       209080.073     0.998
                                                    -55.643     0.000

   8   2p3/2 -3/2  -2   9     -40.10804158       -35190.921    -0.998
   8   2p3/2 -1/2  -2   4     -40.11062221       -11609.808    -0.343
   8   2p1/2 -1/2   1   5     -40.74682263       -61996.715     0.342
   8   2p3/2  1/2  -2   3     -40.11322345        11852.060     0.322
   8   2p1/2  1/2   1   3     -40.74427915        61764.000    -0.321
   8   2p3/2  3/2  -2   3     -40.11584580        35181.525     0.998
                                                      0.142     0.000

   8   3s1/2 -1/2  -1  11      -4.48368125       -29937.242    -1.000
   8   3s1/2  1/2  -1   3      -4.50710177        29961.347     1.000
                                                     24.105    -0.000

   8   3p3/2 -3/2  -2  14      -2.37666350        -4283.843    -1.000
   8   3p3/2 -1/2  -2   4      -2.38290225        -1208.052    -0.556
   8   3p1/2 -1/2   1   5      -2.46995923        -7789.550     0.555
   8   3p3/2  1/2  -2   4      -2.39020549         1945.647     0.038
   8   3p1/2  1/2   1   4      -2.46262128         7046.519    -0.038
   8   3p3/2  3/2  -2   3      -2.39942655         4289.285     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -33.041
                                      (S)           -33.189
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002350


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319339413
                  INT       -0.0319339413     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002713941
                  INT       -0.0002713941     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000010104
                  INT        0.0000010104     RAT   1.0000000000
 IT   2  charge   DNS       -0.0408953640
                  INT       -0.0408953640     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011613502
                  INT       -0.0011613502     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001418056
                  INT       -0.0001418056     RAT   1.0000000000
 IT   3  charge   DNS       -0.0226712485
                  INT       -0.0226712485     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029467300
                  INT       -0.0029467300     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000609809
                  INT       -0.0000609809     RAT   1.0000000000
 IT   4  charge   DNS       -0.0017394723
                  INT       -0.0017394723     RAT   1.0000000000
 IT   4  spin     DNS        0.0024468625
                  INT        0.0024468625     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000869519
                  INT       -0.0000869519     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319339413
                  INT       -0.0319339413     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002713941
                  INT       -0.0002713941     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000010104
                  INT        0.0000010104     RAT   1.0000000000
 IT   6  charge   DNS       -0.0408953640
                  INT       -0.0408953640     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011613502
                  INT       -0.0011613502     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001418056
                  INT       -0.0001418056     RAT   1.0000000000
 IT   7  charge   DNS       -0.0226712485
                  INT       -0.0226712485     RAT   1.0000000000
 IT   7  spin     DNS       -0.0029467300
                  INT       -0.0029467300     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000609809
                  INT       -0.0000609809     RAT   1.0000000000
 IT   8  charge   DNS       -0.0017394723
                  INT       -0.0017394723     RAT   1.0000000000
 IT   8  spin     DNS        0.0024468625
                  INT        0.0024468625     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000869519
                  INT       -0.0000869519     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9994149002
 <SCF>:     TOTDOSEF    33.8459455991  TOTDOSEFX   33.8459455991

 <CHRDNS>:  TOTNOS       8.9994149002  DQ          -0.0005850998
 <CHRDNS>:  TOTDOS      33.8459455991  TOTDOSX     33.8459455991


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00058510 els.
 E_F CORRECTION      0.00001729
 NEW FERMI ENERGY    0.69795893


  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    0.2040   1.0475    0.0019  -0.0014  -0.00000  0.00000    -3.82 s      0.11
  p    1.7501   1.5396   -0.0310  -0.0053   0.00102  0.00001     0.03 ns     0.00
  d    1.8485   0.3438   -0.0226   0.0015  -0.00508 -0.00009    -0.02 cor    0.11
  f    0.3861   0.0607   -0.0097   0.0005  -0.00114  0.00001   -0.01
 sum   4.1888   2.9917   -0.0614  -0.0046  -0.00520 -0.00007    -3.82 v+c   -3.70
 E_band         1.28077866 [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    0.2331   0.5591   -0.0018  -0.0014   0.00000  0.00000    -6.99 s      1.78
  p    2.6960   0.6907   -0.1095  -0.0004   0.00145 -0.00004    -0.04 ns    -0.01
  d   14.8781   2.5965   -0.3275  -0.0207   0.01778 -0.00067    -0.08 cor    1.77
  f    0.4146   0.0672   -0.0103   0.0005  -0.00114  0.00001   -0.01
 sum  18.2218   3.9135   -0.4492  -0.0220   0.01809 -0.00070    -7.12 v+c   -5.35
 E_band         2.18754263 [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    0.2301   0.6008   -0.0013  -0.0017   0.00000  0.00000    -8.65 s      4.02
  p    2.5628   0.7535   -0.1011  -0.0016   0.00151 -0.00003    -0.01 ns    -0.02
  d   18.5918   3.5878   -0.2092  -0.0492   0.02278  0.00007     0.18 cor    3.99
  f    0.3980   0.0641   -0.0100   0.0005  -0.00111  0.00001   -0.01
 sum  21.7827   5.0061   -0.3216  -0.0520   0.02318  0.00005    -8.49 v+c   -4.50
 E_band         2.83529793 [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    0.2323   0.6320   -0.0021   0.0021   0.00000 -0.00000    13.46 s    -33.19
  p    2.5275   0.7907   -0.1089   0.0042   0.00174 -0.00007    -0.12 ns     0.15
  d   20.3563   4.6048   -0.7843   0.2542   0.13945 -0.00312    -2.23 cor  -33.04
  f    0.3826   0.0612   -0.0088   0.0006  -0.00105  0.00001   -0.01
 sum  23.4987   6.0887   -0.9041   0.2611   0.14015 -0.00317    11.10 v+c  -21.94
 E_band         3.48043040 [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    0.2040   1.0475    0.0019  -0.0014  -0.00000  0.00000    -3.82 s      0.11
  p    1.7501   1.5396   -0.0310  -0.0053   0.00102  0.00001     0.03 ns     0.00
  d    1.8485   0.3438   -0.0226   0.0015  -0.00508 -0.00009    -0.02 cor    0.11
  f    0.3861   0.0607   -0.0097   0.0005  -0.00114  0.00001   -0.01
 sum   4.1888   2.9917   -0.0614  -0.0046  -0.00520 -0.00007    -3.82 v+c   -3.70
 E_band         1.28077866 [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    0.2331   0.5591   -0.0018  -0.0014   0.00000  0.00000    -6.99 s      1.78
  p    2.6960   0.6907   -0.1095  -0.0004   0.00145 -0.00004    -0.04 ns    -0.01
  d   14.8781   2.5965   -0.3275  -0.0207   0.01778 -0.00067    -0.08 cor    1.77
  f    0.4146   0.0672   -0.0103   0.0005  -0.00114  0.00001   -0.01
 sum  18.2218   3.9135   -0.4492  -0.0220   0.01809 -0.00070    -7.12 v+c   -5.35
 E_band         2.18754263 [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    0.2301   0.6008   -0.0013  -0.0017   0.00000  0.00000    -8.65 s      4.02
  p    2.5628   0.7535   -0.1011  -0.0016   0.00151 -0.00003    -0.01 ns    -0.02
  d   18.5918   3.5878   -0.2092  -0.0492   0.02278  0.00007     0.18 cor    3.99
  f    0.3980   0.0641   -0.0100   0.0005  -0.00111  0.00001   -0.01
 sum  21.7827   5.0061   -0.3216  -0.0520   0.02318  0.00005    -8.49 v+c   -4.50
 E_band         2.83529793 [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    0.2323   0.6320   -0.0021   0.0021   0.00000 -0.00000    13.46 s    -33.19
  p    2.5275   0.7907   -0.1089   0.0042   0.00174 -0.00007    -0.12 ns     0.15
  d   20.3563   4.6048   -0.7843   0.2542   0.13945 -0.00312    -2.23 cor  -33.04
  f    0.3826   0.0612   -0.0088   0.0006  -0.00105  0.00001   -0.01
 sum  23.4987   6.0887   -0.9041   0.2611   0.14015 -0.00317    11.10 v+c  -21.94
 E_band         3.48043040 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.8459   9.0000             0.0912           -0.00194
 E_band         4.89202481 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991651619679155     
 <SCF>:   QEL    21.913543378292864     
 <SCF>:   QEL    23.006114700092038     
 <SCF>:   QEL    24.088690301927009     
 <SCF>:   QEL    12.991651619678814     
 <SCF>:   QEL    21.913543378291507     
 <SCF>:   QEL    23.006114700090272     
 <SCF>:   QEL    24.088690301948354     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99165  -0.00835  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91354  -0.08646   0.00000    1  -0.00000   0.00000
       3   721  23  23.00611   0.00611  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08869   0.08869  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99165  -0.00835  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91354  -0.08646  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00611   0.00611  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08869   0.08869  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29794642

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750570
 *******************************************************************************

     rms-error for type  1:  V =  8.4085D-03     B =  4.3476D-04
     rms-error for type  2:  V =  1.2015D-02     B =  1.0190D-03
     rms-error for type  3:  V =  1.6954D-02     B =  1.8190D-03
     rms-error for type  4:  V =  2.2049D-02     B =  1.3066D-02
     rms-error for type  5:  V =  8.4085D-03     B =  4.3476D-04
     rms-error for type  6:  V =  1.2015D-02     B =  1.0190D-03
     rms-error for type  7:  V =  1.6954D-02     B =  1.8190D-03
     rms-error for type  8:  V =  2.2049D-02     B =  1.3066D-02
     iter.  16     average:  V =  2.2049D-02     B =  1.3066D-02

     execution time for last iteration        11.090 sec


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


 *******************************************************************************
  16 ERR 0.220E-01 0.131E-01 EF  0.69796  0.00002 D  33.846 M   0.0912  -0.0019
     ETOT      -3090.29794642    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397138     2     2    core     -
          Al     1  13   2  s  1/2      -6.755848     2     4    core     -
          Al     1  13   2  p  1/2      -3.999273
          Al     1  13   2  p  3/2      -3.966931     6    10    core     -

          Ti     2  22   1  s  1/2    -355.639830     2     2    core     -
          Ti     2  22   2  s  1/2     -38.150409     2     4    core     -
          Ti     2  22   2  p  1/2     -31.706309
          Ti     2  22   2  p  3/2     -31.283304     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382845     2    12    core     -
          Ti     2  22   3  p  1/2      -1.698058
          Ti     2  22   3  p  3/2      -1.649863     6    18    core     -

          V      3  23   1  s  1/2    -392.046775     2     2    core     -
          V      3  23   2  s  1/2     -43.001673     2     4    core     -
          V      3  23   2  p  1/2     -36.126124
          V      3  23   2  p  3/2     -35.605824     6    10    core     -
          V      3  23   3  s  1/2      -3.944670     2    12    core     -
          V      3  23   3  p  1/2      -2.087876
          V      3  23   3  p  3/2      -2.026365     6    18    core     -

          Cr     4  24   1  s  1/2    -430.214558     2     2    core     -
          Cr     4  24   2  s  1/2     -48.059187     2     4    core     -
          Cr     4  24   2  p  1/2     -40.747516
          Cr     4  24   2  p  3/2     -40.113915     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495557     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464931
          Cr     4  24   3  p  3/2      -2.388167     6    18    core     -

          Al     5  13   1  s  1/2    -109.397138     2     2    core     -
          Al     5  13   2  s  1/2      -6.755848     2     4    core     -
          Al     5  13   2  p  1/2      -3.999273
          Al     5  13   2  p  3/2      -3.966931     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639830     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150409     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706309
          Ti     6  22   2  p  3/2     -31.283304     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382845     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698058
          Ti     6  22   3  p  3/2      -1.649863     6    18    core     -

          V      7  23   1  s  1/2    -392.046775     2     2    core     -
          V      7  23   2  s  1/2     -43.001673     2     4    core     -
          V      7  23   2  p  1/2     -36.126124
          V      7  23   2  p  3/2     -35.605824     6    10    core     -
          V      7  23   3  s  1/2      -3.944670     2    12    core     -
          V      7  23   3  p  1/2      -2.087876
          V      7  23   3  p  3/2      -2.026365     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214558     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059187     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747516
          Cr     8  24   2  p  3/2     -40.113915     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495557     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464931
          Cr     8  24   3  p  3/2      -2.388167     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39717763      -345272.817    -0.997
   1   1s1/2  1/2  -1   2    -109.39709908       345272.944     0.997
                                                      0.127    -0.000

   1   2s1/2 -1/2  -1  12      -6.75589421       -23345.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75580146        23345.110     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.96698716        -3545.792    -1.000
   1   2p3/2 -1/2  -2   4      -3.96694968        -1185.379    -0.330
   1   2p1/2 -1/2   1   5      -3.99925393        -6004.983     0.330
   1   2p3/2  1/2  -2   3      -3.96691229         1178.520     0.336
   1   2p1/2  1/2   1   3      -3.99929131         6011.829    -0.336
   1   2p3/2  3/2  -2   3      -3.96687498         3545.805     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.113
                                      (S)             0.112
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63983518     -1761355.017    -0.992
   2   1s1/2  1/2  -1   2    -355.63982482      1761354.999     0.992
                                                     -0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.15059595      -154130.843    -0.999
   2   2s1/2  1/2  -1   3     -38.15022212       154132.831     0.999
                                                      1.988    -0.000

   2   2p3/2 -3/2  -2  10     -31.28345242       -25846.576    -0.998
   2   2p3/2 -1/2  -2   3     -31.28335330        -8620.658    -0.332
   2   2p1/2 -1/2   1   5     -31.70626051       -45063.661     0.331
   2   2p3/2  1/2  -2   3     -31.28325422         8610.516     0.333
   2   2p1/2  1/2   1   3     -31.70635769        45073.459    -0.333
   2   2p3/2  3/2  -2   3     -31.28315519        25846.916     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38339264       -21243.357    -1.000
   2   3s1/2  1/2  -1   3      -3.38229661        21243.160     1.000
                                                     -0.197     0.000

   2   3p3/2 -3/2  -2  14      -1.65040668        -2971.322    -1.000
   2   3p3/2 -1/2  -2   4      -1.65003875        -1009.870    -0.313
   2   3p1/2 -1/2   1   5      -1.69788188        -5176.082     0.313
   2   3p3/2  1/2  -2   3      -1.64967639          972.227     0.353
   2   3p1/2  1/2   1   3      -1.69824465         5213.773    -0.353
   2   3p3/2  3/2  -2   3      -1.64931937         2971.266     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.760
                                      (S)             1.773
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000797

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04678651     -2023733.295    -0.991
   3   1s1/2  1/2  -1   2    -392.04676333      2023733.422     0.991
                                                      0.127    -0.000

   3   2s1/2 -1/2  -1   7     -43.00218228      -180157.387    -0.998
   3   2s1/2  1/2  -1   3     -43.00116290       180162.884     0.998
                                                      5.497    -0.000

   3   2p3/2 -3/2  -2   9     -35.60622828       -30276.042    -0.998
   3   2p3/2 -1/2  -2   3     -35.60595871       -10105.332    -0.331
   3   2p1/2 -1/2   1   5     -36.12599236       -53001.486     0.330
   3   2p3/2  1/2  -2   3     -35.60568941        10079.066     0.334
   3   2p1/2  1/2   1   3     -36.12625621        53026.809    -0.333
   3   2p3/2  3/2  -2   3     -35.60542038        30276.973     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94599600       -25406.621    -1.000
   3   3s1/2  1/2  -1   3      -3.94334363        25405.044     1.000
                                                     -1.577     0.000

   3   3p3/2 -3/2  -2  14      -2.02766633        -3603.501    -1.000
   3   3p3/2 -1/2  -2   4      -2.02677363        -1246.638    -0.295
   3   3p1/2 -1/2   1   5      -2.08746561        -6283.406     0.295
   3   3p3/2  1/2  -2   4      -2.02590650         1160.860     0.370
   3   3p1/2  1/2   1   4      -2.08833506         6369.539    -0.370
   3   3p3/2  3/2  -2   3      -2.02506286         3603.136     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.026
                                      (S)             4.047
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000755

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21454340     -2312161.444    -0.990
   4   1s1/2  1/2  -1   2    -430.21457328      2312159.828     0.990
                                                     -1.617     0.000

   4   2s1/2 -1/2  -1   7     -48.05431342      -209138.667    -0.998
   4   2s1/2  1/2  -1   3     -48.06406122       209084.264     0.998
                                                    -54.403     0.000

   4   2p3/2 -3/2  -2   9     -40.11009953       -35191.583    -0.998
   4   2p3/2 -1/2  -2   4     -40.11262330       -11612.658    -0.343
   4   2p1/2 -1/2   1   5     -40.74878005       -61995.561     0.342
   4   2p3/2  1/2  -2   3     -40.11516677        11849.529     0.322
   4   2p1/2  1/2   1   3     -40.74629305        61768.015    -0.321
   4   2p3/2  3/2  -2   3     -40.11773042        35182.397     0.998
                                                      0.139     0.000

   4   3s1/2 -1/2  -1  11      -4.48410389       -29940.326    -1.000
   4   3s1/2  1/2  -1   3      -4.50701025        29963.885     1.000
                                                     23.558    -0.000

   4   3p3/2 -3/2  -2  14      -2.37703577        -4284.464    -1.000
   4   3p3/2 -1/2  -2   4      -2.38316341        -1210.580    -0.552
   4   3p1/2 -1/2   1   5      -2.46995318        -7788.130     0.551
   4   3p3/2  1/2  -2   4      -2.39031802         1931.200     0.045
   4   3p1/2  1/2   1   4      -2.46276464         7062.196    -0.045
   4   3p3/2  3/2  -2   3      -2.39929943         4289.784     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -32.316
                                      (S)           -32.461
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002303

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39717763      -345272.817    -0.997
   5   1s1/2  1/2  -1   2    -109.39709908       345272.944     0.997
                                                      0.127    -0.000

   5   2s1/2 -1/2  -1  12      -6.75589421       -23345.124    -1.000
   5   2s1/2  1/2  -1   3      -6.75580146        23345.110     1.000
                                                     -0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.96698716        -3545.792    -1.000
   5   2p3/2 -1/2  -2   4      -3.96694968        -1185.379    -0.330
   5   2p1/2 -1/2   1   5      -3.99925393        -6004.983     0.330
   5   2p3/2  1/2  -2   3      -3.96691229         1178.520     0.336
   5   2p1/2  1/2   1   3      -3.99929131         6011.829    -0.336
   5   2p3/2  3/2  -2   3      -3.96687498         3545.805     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.113
                                      (S)             0.112
  *********************************************************


          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    -355.63983518     -1761355.017    -0.992
   6   1s1/2  1/2  -1   2    -355.63982482      1761354.999     0.992
                                                     -0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15059595      -154130.843    -0.999
   6   2s1/2  1/2  -1   3     -38.15022212       154132.831     0.999
                                                      1.988    -0.000

   6   2p3/2 -3/2  -2  10     -31.28345242       -25846.576    -0.998
   6   2p3/2 -1/2  -2   3     -31.28335330        -8620.658    -0.332
   6   2p1/2 -1/2   1   5     -31.70626051       -45063.661     0.331
   6   2p3/2  1/2  -2   3     -31.28325422         8610.516     0.333
   6   2p1/2  1/2   1   3     -31.70635769        45073.459    -0.333
   6   2p3/2  3/2  -2   3     -31.28315519        25846.916     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38339264       -21243.357    -1.000
   6   3s1/2  1/2  -1   3      -3.38229661        21243.160     1.000
                                                     -0.197     0.000

   6   3p3/2 -3/2  -2  14      -1.65040668        -2971.322    -1.000
   6   3p3/2 -1/2  -2   4      -1.65003875        -1009.870    -0.313
   6   3p1/2 -1/2   1   5      -1.69788188        -5176.082     0.313
   6   3p3/2  1/2  -2   3      -1.64967639          972.227     0.353
   6   3p1/2  1/2   1   3      -1.69824465         5213.773    -0.353
   6   3p3/2  3/2  -2   3      -1.64931937         2971.266     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.760
                                      (S)             1.773
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000797

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04678651     -2023733.295    -0.991
   7   1s1/2  1/2  -1   2    -392.04676333      2023733.422     0.991
                                                      0.127    -0.000

   7   2s1/2 -1/2  -1   7     -43.00218228      -180157.387    -0.998
   7   2s1/2  1/2  -1   3     -43.00116290       180162.884     0.998
                                                      5.497    -0.000

   7   2p3/2 -3/2  -2   9     -35.60622828       -30276.042    -0.998
   7   2p3/2 -1/2  -2   3     -35.60595871       -10105.332    -0.331
   7   2p1/2 -1/2   1   5     -36.12599236       -53001.486     0.330
   7   2p3/2  1/2  -2   3     -35.60568941        10079.066     0.334
   7   2p1/2  1/2   1   3     -36.12625621        53026.809    -0.333
   7   2p3/2  3/2  -2   3     -35.60542038        30276.973     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94599600       -25406.621    -1.000
   7   3s1/2  1/2  -1   3      -3.94334363        25405.044     1.000
                                                     -1.577     0.000

   7   3p3/2 -3/2  -2  14      -2.02766633        -3603.501    -1.000
   7   3p3/2 -1/2  -2   4      -2.02677363        -1246.638    -0.295
   7   3p1/2 -1/2   1   5      -2.08746561        -6283.406     0.295
   7   3p3/2  1/2  -2   4      -2.02590650         1160.860     0.370
   7   3p1/2  1/2   1   4      -2.08833506         6369.539    -0.370
   7   3p3/2  3/2  -2   3      -2.02506286         3603.136     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.026
                                      (S)             4.047
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000755

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21454340     -2312161.444    -0.990
   8   1s1/2  1/2  -1   2    -430.21457328      2312159.828     0.990
                                                     -1.617     0.000

   8   2s1/2 -1/2  -1   7     -48.05431342      -209138.667    -0.998
   8   2s1/2  1/2  -1   3     -48.06406122       209084.264     0.998
                                                    -54.403     0.000

   8   2p3/2 -3/2  -2   9     -40.11009953       -35191.583    -0.998
   8   2p3/2 -1/2  -2   4     -40.11262330       -11612.658    -0.343
   8   2p1/2 -1/2   1   5     -40.74878005       -61995.561     0.342
   8   2p3/2  1/2  -2   3     -40.11516677        11849.529     0.322
   8   2p1/2  1/2   1   3     -40.74629305        61768.015    -0.321
   8   2p3/2  3/2  -2   3     -40.11773042        35182.397     0.998
                                                      0.139     0.000

   8   3s1/2 -1/2  -1  11      -4.48410389       -29940.326    -1.000
   8   3s1/2  1/2  -1   3      -4.50701025        29963.885     1.000
                                                     23.558    -0.000

   8   3p3/2 -3/2  -2  14      -2.37703577        -4284.464    -1.000
   8   3p3/2 -1/2  -2   4      -2.38316341        -1210.580    -0.552
   8   3p1/2 -1/2   1   5      -2.46995318        -7788.130     0.551
   8   3p3/2  1/2  -2   4      -2.39031802         1931.200     0.045
   8   3p1/2  1/2   1   4      -2.46276464         7062.196    -0.045
   8   3p3/2  3/2  -2   3      -2.39929943         4289.784     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -32.316
                                      (S)           -32.461
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002303


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319327855
                  INT       -0.0319327855     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002654258
                  INT       -0.0002654258     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009341
                  INT        0.0000009341     RAT   1.0000000000
 IT   2  charge   DNS       -0.0408303559
                  INT       -0.0408303559     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011451318
                  INT       -0.0011451318     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001384701
                  INT       -0.0001384701     RAT   1.0000000000
 IT   3  charge   DNS       -0.0226298278
                  INT       -0.0226298278     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029009675
                  INT       -0.0029009675     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000586668
                  INT       -0.0000586668     RAT   1.0000000000
 IT   4  charge   DNS       -0.0017278143
                  INT       -0.0017278143     RAT   1.0000000000
 IT   4  spin     DNS        0.0023995916
                  INT        0.0023995916     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000852313
                  INT       -0.0000852313     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319327855
                  INT       -0.0319327855     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002654258
                  INT       -0.0002654258     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000009341
                  INT        0.0000009341     RAT   1.0000000000
 IT   6  charge   DNS       -0.0408303559
                  INT       -0.0408303559     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011451318
                  INT       -0.0011451318     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001384701
                  INT       -0.0001384701     RAT   1.0000000000
 IT   7  charge   DNS       -0.0226298278
                  INT       -0.0226298278     RAT   1.0000000000
 IT   7  spin     DNS       -0.0029009675
                  INT       -0.0029009675     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000586668
                  INT       -0.0000586668     RAT   1.0000000000
 IT   8  charge   DNS       -0.0017278143
                  INT       -0.0017278143     RAT   1.0000000000
 IT   8  spin     DNS        0.0023995916
                  INT        0.0023995916     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000852313
                  INT       -0.0000852313     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0008176411
 <SCF>:     TOTDOSEF    33.8391196236  TOTDOSEFX   33.8391196236

 <CHRDNS>:  TOTNOS       9.0008176411  DQ           0.0008176411
 <CHRDNS>:  TOTDOS      33.8391196236  TOTDOSX     33.8391196236


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00081764 els.
 E_F CORRECTION     -0.00002416
 NEW FERMI ENERGY    0.69793477


  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    0.2039   1.0476    0.0019  -0.0014  -0.00000  0.00000    -3.71 s      0.11
  p    1.7489   1.5396   -0.0300  -0.0052   0.00100  0.00001     0.03 ns     0.00
  d    1.8487   0.3438   -0.0221   0.0015  -0.00498 -0.00008    -0.02 cor    0.11
  f    0.3861   0.0607   -0.0095   0.0005  -0.00112  0.00001   -0.01
 sum   4.1876   2.9917   -0.0597  -0.0045  -0.00509 -0.00007    -3.71 v+c   -3.59
 E_band         1.28074345 [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    0.2329   0.5592   -0.0017  -0.0014   0.00000  0.00000    -6.85 s      1.77
  p    2.6947   0.6909   -0.1067  -0.0005   0.00142 -0.00004    -0.04 ns    -0.01
  d   14.8744   2.5974   -0.3191  -0.0204   0.01749 -0.00065    -0.08 cor    1.76
  f    0.4145   0.0672   -0.0101   0.0005  -0.00112  0.00001   -0.01
 sum  18.2166   3.9147   -0.4376  -0.0217   0.01779 -0.00068    -6.97 v+c   -5.21
 E_band         2.18810473 [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    0.2299   0.6008   -0.0012  -0.0017   0.00000  0.00000    -8.52 s      4.05
  p    2.5616   0.7535   -0.0984  -0.0016   0.00147 -0.00002    -0.01 ns    -0.02
  d   18.5839   3.5883   -0.2019  -0.0489   0.02217  0.00008     0.18 cor    4.03
  f    0.3979   0.0641   -0.0098   0.0005  -0.00109  0.00001   -0.01
 sum  21.7734   5.0067   -0.3112  -0.0517   0.02256  0.00007    -8.36 v+c   -4.33
 E_band         2.83554622 [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    0.2322   0.6319   -0.0020   0.0020   0.00000 -0.00000    13.18 s    -32.46
  p    2.5270   0.7904   -0.1061   0.0041   0.00171 -0.00007    -0.12 ns     0.15
  d   20.3591   4.6035   -0.7662   0.2489   0.13677 -0.00306    -2.19 cor  -32.32
  f    0.3825   0.0612   -0.0086   0.0006  -0.00102  0.00001   -0.01
 sum  23.5007   6.0870   -0.8830   0.2556   0.13745 -0.00312    10.87 v+c  -21.45
 E_band         3.47967120 [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    0.2039   1.0476    0.0019  -0.0014  -0.00000  0.00000    -3.71 s      0.11
  p    1.7489   1.5396   -0.0300  -0.0052   0.00100  0.00001     0.03 ns     0.00
  d    1.8487   0.3438   -0.0221   0.0015  -0.00498 -0.00008    -0.02 cor    0.11
  f    0.3861   0.0607   -0.0095   0.0005  -0.00112  0.00001   -0.01
 sum   4.1876   2.9917   -0.0597  -0.0045  -0.00509 -0.00007    -3.71 v+c   -3.59
 E_band         1.28074345 [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    0.2329   0.5592   -0.0017  -0.0014   0.00000  0.00000    -6.85 s      1.77
  p    2.6947   0.6909   -0.1067  -0.0005   0.00142 -0.00004    -0.04 ns    -0.01
  d   14.8744   2.5974   -0.3191  -0.0204   0.01749 -0.00065    -0.08 cor    1.76
  f    0.4145   0.0672   -0.0101   0.0005  -0.00112  0.00001   -0.01
 sum  18.2166   3.9147   -0.4376  -0.0217   0.01779 -0.00068    -6.97 v+c   -5.21
 E_band         2.18810473 [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    0.2299   0.6008   -0.0012  -0.0017   0.00000  0.00000    -8.52 s      4.05
  p    2.5616   0.7535   -0.0984  -0.0016   0.00147 -0.00002    -0.01 ns    -0.02
  d   18.5839   3.5883   -0.2019  -0.0489   0.02217  0.00008     0.18 cor    4.03
  f    0.3979   0.0641   -0.0098   0.0005  -0.00109  0.00001   -0.01
 sum  21.7734   5.0067   -0.3112  -0.0517   0.02256  0.00007    -8.36 v+c   -4.33
 E_band         2.83554622 [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    0.2322   0.6319   -0.0020   0.0020   0.00000 -0.00000    13.18 s    -32.46
  p    2.5270   0.7904   -0.1061   0.0041   0.00171 -0.00007    -0.12 ns     0.15
  d   20.3591   4.6035   -0.7662   0.2489   0.13677 -0.00306    -2.19 cor  -32.32
  f    0.3825   0.0612   -0.0086   0.0006  -0.00102  0.00001   -0.01
 sum  23.5007   6.0870   -0.8830   0.2556   0.13745 -0.00312    10.87 v+c  -21.45
 E_band         3.47967120 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.8391   9.0000             0.0888           -0.00190
 E_band         4.89203280 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991669581545461     
 <SCF>:   QEL    21.914693027829625     
 <SCF>:   QEL    23.006675637525621     
 <SCF>:   QEL    24.086961753180226     
 <SCF>:   QEL    12.991669581548459     
 <SCF>:   QEL    21.914693027843001     
 <SCF>:   QEL    23.006675637542195     
 <SCF>:   QEL    24.086961752985403     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99167  -0.00833   0.00000    1   0.00000  -0.00000
       2   721  22  21.91469  -0.08531   0.00000    1   0.00000  -0.00000
       3   721  23  23.00668   0.00668  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08696   0.08696   0.00000    1   0.00000  -0.00000
       5   721  13  12.99167  -0.00833  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91469  -0.08531   0.00000    2  -0.00000   0.00000
       7   721  23  23.00668   0.00668   0.00000    2  -0.00000   0.00000
       8   721  24  24.08696   0.08696   0.00000    2  -0.00000   0.00000

     total energy       -3090.29795118

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750565
 *******************************************************************************

     rms-error for type  1:  V =  9.0613D-03     B =  3.9119D-04
     rms-error for type  2:  V =  5.3846D-03     B =  9.0074D-04
     rms-error for type  3:  V =  1.0044D-02     B =  1.6523D-03
     rms-error for type  4:  V =  3.1572D-03     B =  1.2727D-02
     rms-error for type  5:  V =  9.0613D-03     B =  3.9119D-04
     rms-error for type  6:  V =  5.3846D-03     B =  9.0074D-04
     rms-error for type  7:  V =  1.0044D-02     B =  1.6523D-03
     rms-error for type  8:  V =  3.1572D-03     B =  1.2727D-02
     iter.  17     average:  V =  1.0044D-02     B =  1.2727D-02

     execution time for last iteration        11.090 sec


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


 *******************************************************************************
  17 ERR 0.100E-01 0.127E-01 EF  0.69793 -0.00002 D  33.839 M   0.0888  -0.0019
     ETOT      -3090.29795118    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397005     2     2    core     -
          Al     1  13   2  s  1/2      -6.756309     2     4    core     -
          Al     1  13   2  p  1/2      -3.999674
          Al     1  13   2  p  3/2      -3.967334     6    10    core     -

          Ti     2  22   1  s  1/2    -355.638579     2     2    core     -
          Ti     2  22   2  s  1/2     -38.149750     2     4    core     -
          Ti     2  22   2  p  1/2     -31.705573
          Ti     2  22   2  p  3/2     -31.282573     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382715     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697935
          Ti     2  22   3  p  3/2      -1.649743     6    18    core     -

          V      3  23   1  s  1/2    -392.045111     2     2    core     -
          V      3  23   2  s  1/2     -43.000710     2     4    core     -
          V      3  23   2  p  1/2     -36.125066
          V      3  23   2  p  3/2     -35.604773     6    10    core     -
          V      3  23   3  s  1/2      -3.944522     2    12    core     -
          V      3  23   3  p  1/2      -2.087747
          V      3  23   3  p  3/2      -2.026241     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211526     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057354     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745515
          Cr     4  24   2  p  3/2     -40.111926     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495424     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464829
          Cr     4  24   3  p  3/2      -2.388076     6    18    core     -

          Al     5  13   1  s  1/2    -109.397005     2     2    core     -
          Al     5  13   2  s  1/2      -6.756309     2     4    core     -
          Al     5  13   2  p  1/2      -3.999674
          Al     5  13   2  p  3/2      -3.967334     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638579     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149750     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705573
          Ti     6  22   2  p  3/2     -31.282573     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382715     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697935
          Ti     6  22   3  p  3/2      -1.649743     6    18    core     -

          V      7  23   1  s  1/2    -392.045111     2     2    core     -
          V      7  23   2  s  1/2     -43.000710     2     4    core     -
          V      7  23   2  p  1/2     -36.125066
          V      7  23   2  p  3/2     -35.604773     6    10    core     -
          V      7  23   3  s  1/2      -3.944522     2    12    core     -
          V      7  23   3  p  1/2      -2.087747
          V      7  23   3  p  3/2      -2.026241     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211526     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057354     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745515
          Cr     8  24   2  p  3/2     -40.111926     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495424     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464829
          Cr     8  24   3  p  3/2      -2.388076     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39704505      -345272.661    -0.997
   1   1s1/2  1/2  -1   2    -109.39696590       345272.789     0.997
                                                      0.128    -0.000

   1   2s1/2 -1/2  -1  12      -6.75635594       -23344.750    -1.000
   1   2s1/2  1/2  -1   3      -6.75626250        23344.736     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.96739015        -3545.693    -1.000
   1   2p3/2 -1/2  -2   4      -3.96735238        -1185.373    -0.330
   1   2p1/2 -1/2   1   5      -3.99965529        -6004.787     0.330
   1   2p3/2  1/2  -2   3      -3.96731470         1178.461     0.336
   1   2p1/2  1/2   1   3      -3.99969295         6011.686    -0.336
   1   2p3/2  3/2  -2   3      -3.96727711         3545.706     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    -355.63858365     -1761354.404    -0.992
   2   1s1/2  1/2  -1   2    -355.63857342      1761354.385     0.992
                                                     -0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.14994017      -154129.631    -0.999
   2   2s1/2  1/2  -1   3     -38.14955924       154131.659     0.999
                                                      2.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.28272442       -25846.298    -0.998
   2   2p3/2 -1/2  -2   3     -31.28262345        -8620.661    -0.332
   2   2p1/2 -1/2   1   5     -31.70552383       -45063.094     0.331
   2   2p3/2  1/2  -2   3     -31.28252252         8610.330     0.333
   2   2p1/2  1/2   1   3     -31.70562282        45073.075    -0.333
   2   2p3/2  3/2  -2   3     -31.28242165        25846.645     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38327330       -21242.662    -1.000
   2   3s1/2  1/2  -1   3      -3.38215649        21242.460     1.000
                                                     -0.201     0.000

   2   3p3/2 -3/2  -2  14      -1.65029662        -2971.195    -1.000
   2   3p3/2 -1/2  -2   4      -1.64992162        -1010.207    -0.313
   2   3p1/2 -1/2   1   5      -1.69775612        -5175.477     0.312
   2   3p3/2  1/2  -2   3      -1.64955241          971.851     0.353
   2   3p1/2  1/2   1   3      -1.69812575         5213.882    -0.353
   2   3p3/2  3/2  -2   3      -1.64918873         2971.137     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.794
                                      (S)             1.808
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000812

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04512307     -2023732.555    -0.991
   3   1s1/2  1/2  -1   2    -392.04509991      2023732.685     0.991
                                                      0.130    -0.000

   3   2s1/2 -1/2  -1   7     -43.00123167      -180155.714    -0.998
   3   2s1/2  1/2  -1   3     -43.00018878       180161.341     0.998
                                                      5.627    -0.000

   3   2p3/2 -3/2  -2   9     -35.60518614       -30275.674    -0.998
   3   2p3/2 -1/2  -2   3     -35.60491041       -10105.514    -0.331
   3   2p1/2 -1/2   1   5     -36.12493120       -53000.577     0.330
   3   2p3/2  1/2  -2   3     -35.60463496        10078.649     0.334
   3   2p1/2  1/2   1   3     -36.12520108        53026.477    -0.333
   3   2p3/2  3/2  -2   3     -35.60435980        30276.627     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94587817       -25405.175    -1.000
   3   3s1/2  1/2  -1   3      -3.94316543        25403.555     1.000
                                                     -1.619     0.000

   3   3p3/2 -3/2  -2  14      -2.02757245        -3603.221    -1.000
   3   3p3/2 -1/2  -2   4      -2.02665892        -1247.638    -0.294
   3   3p1/2 -1/2   1   5      -2.08732848        -6281.808     0.294
   3   3p3/2  1/2  -2   4      -2.02577217         1159.913     0.371
   3   3p1/2  1/2   1   4      -2.08821762         6369.898    -0.371
   3   3p3/2  3/2  -2   3      -2.02490997         3602.846     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.116
                                      (S)             4.138
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000771

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21151236     -2312159.930    -0.990
   4   1s1/2  1/2  -1   2    -430.21153910      2312158.345     0.990
                                                     -1.585     0.000

   4   2s1/2 -1/2  -1   7     -48.05255581      -209135.107    -0.998
   4   2s1/2  1/2  -1   3     -48.06215368       209081.516     0.998
                                                    -53.591     0.000

   4   2p3/2 -3/2  -2   9     -40.10817027       -35190.849    -0.998
   4   2p3/2 -1/2  -2   4     -40.11065516       -11614.211    -0.343
   4   2p1/2 -1/2   1   5     -40.74675841       -61992.700     0.342
   4   2p3/2  1/2  -2   3     -40.11315915        11847.403     0.322
   4   2p1/2  1/2   1   3     -40.74431006        61768.693    -0.321
   4   2p3/2  3/2  -2   3     -40.11568268        35181.800     0.998
                                                      0.137     0.000

   4   3s1/2 -1/2  -1  11      -4.48415442       -29937.301    -1.000
   4   3s1/2  1/2  -1   3      -4.50669434        29960.608     1.000
                                                     23.307    -0.000

   4   3p3/2 -3/2  -2  14      -2.37712432        -4283.893    -1.000
   4   3p3/2 -1/2  -2   4      -2.38317100        -1212.146    -0.549
   4   3p1/2 -1/2   1   5      -2.46975175        -7785.277     0.549
   4   3p3/2  1/2  -2   4      -2.39021798         1920.582     0.050
   4   3p1/2  1/2   1   4      -2.46267121         7071.584    -0.050
   4   3p3/2  3/2  -2   3      -2.39902830         4289.155     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -31.726
                                      (S)           -31.868
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002262

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39704505      -345272.661    -0.997
   5   1s1/2  1/2  -1   2    -109.39696590       345272.789     0.997
                                                      0.128    -0.000

   5   2s1/2 -1/2  -1  12      -6.75635594       -23344.750    -1.000
   5   2s1/2  1/2  -1   3      -6.75626250        23344.736     1.000
                                                     -0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.96739015        -3545.693    -1.000
   5   2p3/2 -1/2  -2   4      -3.96735238        -1185.373    -0.330
   5   2p1/2 -1/2   1   5      -3.99965529        -6004.787     0.330
   5   2p3/2  1/2  -2   3      -3.96731470         1178.461     0.336
   5   2p1/2  1/2   1   3      -3.99969295         6011.686    -0.336
   5   2p3/2  3/2  -2   3      -3.96727711         3545.706     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.114
  *********************************************************


          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    -355.63858365     -1761354.404    -0.992
   6   1s1/2  1/2  -1   2    -355.63857342      1761354.385     0.992
                                                     -0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.14994017      -154129.631    -0.999
   6   2s1/2  1/2  -1   3     -38.14955924       154131.659     0.999
                                                      2.027    -0.000

   6   2p3/2 -3/2  -2  10     -31.28272442       -25846.298    -0.998
   6   2p3/2 -1/2  -2   3     -31.28262345        -8620.661    -0.332
   6   2p1/2 -1/2   1   5     -31.70552383       -45063.094     0.331
   6   2p3/2  1/2  -2   3     -31.28252252         8610.330     0.333
   6   2p1/2  1/2   1   3     -31.70562282        45073.075    -0.333
   6   2p3/2  3/2  -2   3     -31.28242165        25846.645     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38327330       -21242.662    -1.000
   6   3s1/2  1/2  -1   3      -3.38215649        21242.460     1.000
                                                     -0.201     0.000

   6   3p3/2 -3/2  -2  14      -1.65029662        -2971.195    -1.000
   6   3p3/2 -1/2  -2   4      -1.64992162        -1010.207    -0.313
   6   3p1/2 -1/2   1   5      -1.69775612        -5175.477     0.312
   6   3p3/2  1/2  -2   3      -1.64955241          971.851     0.353
   6   3p1/2  1/2   1   3      -1.69812575         5213.882    -0.353
   6   3p3/2  3/2  -2   3      -1.64918873         2971.137     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.794
                                      (S)             1.808
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000812

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04512307     -2023732.555    -0.991
   7   1s1/2  1/2  -1   2    -392.04509991      2023732.685     0.991
                                                      0.130    -0.000

   7   2s1/2 -1/2  -1   7     -43.00123167      -180155.714    -0.998
   7   2s1/2  1/2  -1   3     -43.00018878       180161.341     0.998
                                                      5.627    -0.000

   7   2p3/2 -3/2  -2   9     -35.60518614       -30275.674    -0.998
   7   2p3/2 -1/2  -2   3     -35.60491041       -10105.514    -0.331
   7   2p1/2 -1/2   1   5     -36.12493120       -53000.577     0.330
   7   2p3/2  1/2  -2   3     -35.60463496        10078.649     0.334
   7   2p1/2  1/2   1   3     -36.12520108        53026.477    -0.333
   7   2p3/2  3/2  -2   3     -35.60435980        30276.627     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94587817       -25405.175    -1.000
   7   3s1/2  1/2  -1   3      -3.94316543        25403.555     1.000
                                                     -1.619     0.000

   7   3p3/2 -3/2  -2  14      -2.02757245        -3603.221    -1.000
   7   3p3/2 -1/2  -2   4      -2.02665892        -1247.638    -0.294
   7   3p1/2 -1/2   1   5      -2.08732848        -6281.808     0.294
   7   3p3/2  1/2  -2   4      -2.02577217         1159.913     0.371
   7   3p1/2  1/2   1   4      -2.08821762         6369.898    -0.371
   7   3p3/2  3/2  -2   3      -2.02490997         3602.846     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.116
                                      (S)             4.138
  *********************************************************


          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    -430.21151236     -2312159.930    -0.990
   8   1s1/2  1/2  -1   2    -430.21153910      2312158.345     0.990
                                                     -1.585     0.000

   8   2s1/2 -1/2  -1   7     -48.05255581      -209135.107    -0.998
   8   2s1/2  1/2  -1   3     -48.06215368       209081.516     0.998
                                                    -53.591     0.000

   8   2p3/2 -3/2  -2   9     -40.10817027       -35190.849    -0.998
   8   2p3/2 -1/2  -2   4     -40.11065516       -11614.211    -0.343
   8   2p1/2 -1/2   1   5     -40.74675841       -61992.700     0.342
   8   2p3/2  1/2  -2   3     -40.11315915        11847.403     0.322
   8   2p1/2  1/2   1   3     -40.74431006        61768.693    -0.321
   8   2p3/2  3/2  -2   3     -40.11568268        35181.800     0.998
                                                      0.137     0.000

   8   3s1/2 -1/2  -1  11      -4.48415442       -29937.301    -1.000
   8   3s1/2  1/2  -1   3      -4.50669434        29960.608     1.000
                                                     23.307    -0.000

   8   3p3/2 -3/2  -2  14      -2.37712432        -4283.893    -1.000
   8   3p3/2 -1/2  -2   4      -2.38317100        -1212.146    -0.549
   8   3p1/2 -1/2   1   5      -2.46975175        -7785.277     0.549
   8   3p3/2  1/2  -2   4      -2.39021798         1920.582     0.050
   8   3p1/2  1/2   1   4      -2.46267121         7071.584    -0.050
   8   3p3/2  3/2  -2   3      -2.39902830         4289.155     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -31.726
                                      (S)           -31.868
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002262


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319314164
                  INT       -0.0319314164     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002606455
                  INT       -0.0002606455     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008237
                  INT        0.0000008237     RAT   1.0000000000
 IT   2  charge   DNS       -0.0408759550
                  INT       -0.0408759550     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011352863
                  INT       -0.0011352863     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001352701
                  INT       -0.0001352701     RAT   1.0000000000
 IT   3  charge   DNS       -0.0226539342
                  INT       -0.0226539342     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028736014
                  INT       -0.0028736014     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000559604
                  INT       -0.0000559604     RAT   1.0000000000
 IT   4  charge   DNS       -0.0016948974
                  INT       -0.0016948974     RAT   1.0000000000
 IT   4  spin     DNS        0.0023720044
                  INT        0.0023720044     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000831605
                  INT       -0.0000831605     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319314164
                  INT       -0.0319314164     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002606455
                  INT       -0.0002606455     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000008237
                  INT        0.0000008237     RAT   1.0000000000
 IT   6  charge   DNS       -0.0408759550
                  INT       -0.0408759550     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011352863
                  INT       -0.0011352863     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001352701
                  INT       -0.0001352701     RAT   1.0000000000
 IT   7  charge   DNS       -0.0226539342
                  INT       -0.0226539342     RAT   1.0000000000
 IT   7  spin     DNS       -0.0028736014
                  INT       -0.0028736014     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000559604
                  INT       -0.0000559604     RAT   1.0000000000
 IT   8  charge   DNS       -0.0016948974
                  INT       -0.0016948974     RAT   1.0000000000
 IT   8  spin     DNS        0.0023720044
                  INT        0.0023720044     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000831605
                  INT       -0.0000831605     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9992583306
 <SCF>:     TOTDOSEF    33.8424833372  TOTDOSEFX   33.8424833372

 <CHRDNS>:  TOTNOS       8.9992583306  DQ          -0.0007416694
 <CHRDNS>:  TOTDOS      33.8424833372  TOTDOSX     33.8424833372


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00074167 els.
 E_F CORRECTION      0.00002192
 NEW FERMI ENERGY    0.69795669


  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    0.2040   1.0476    0.0019  -0.0013  -0.00000  0.00000    -3.63 s      0.11
  p    1.7501   1.5396   -0.0290  -0.0051   0.00098  0.00001     0.03 ns     0.00
  d    1.8486   0.3438   -0.0217   0.0014  -0.00487 -0.00008    -0.01 cor    0.11
  f    0.3861   0.0607   -0.0093   0.0005  -0.00110  0.00001   -0.01
 sum   4.1887   2.9917   -0.0580  -0.0045  -0.00499 -0.00007    -3.62 v+c   -3.51
 E_band         1.28080554 [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    0.2331   0.5591   -0.0016  -0.0014   0.00000  0.00000    -6.75 s      1.81
  p    2.6962   0.6908   -0.1042  -0.0005   0.00140 -0.00003    -0.04 ns    -0.01
  d   14.8753   2.5965   -0.3120  -0.0203   0.01722 -0.00063    -0.08 cor    1.79
  f    0.4146   0.0672   -0.0099   0.0005  -0.00110  0.00001   -0.01
 sum  18.2191   3.9137   -0.4278  -0.0217   0.01752 -0.00066    -6.87 v+c   -5.08
 E_band         2.18758576 [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    0.2300   0.6008   -0.0011  -0.0017   0.00000  0.00000    -8.45 s      4.14
  p    2.5628   0.7536   -0.0959  -0.0016   0.00145 -0.00002    -0.01 ns    -0.02
  d   18.5872   3.5879   -0.1949  -0.0491   0.02156  0.00010     0.19 cor    4.12
  f    0.3980   0.0641   -0.0096   0.0005  -0.00107  0.00001   -0.01
 sum  21.7780   5.0064   -0.3015  -0.0519   0.02194  0.00009    -8.28 v+c   -4.16
 E_band         2.83537965 [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    0.2323   0.6320   -0.0019   0.0020   0.00000 -0.00000    12.94 s    -31.87
  p    2.5280   0.7906   -0.1035   0.0040   0.00167 -0.00007    -0.12 ns     0.14
  d   20.3563   4.6045   -0.7504   0.2447   0.13447 -0.00300    -2.15 cor  -31.73
  f    0.3826   0.0612   -0.0084   0.0006  -0.00101  0.00001   -0.01
 sum  23.4991   6.0882   -0.8642   0.2513   0.13514 -0.00306    10.66 v+c  -21.06
 E_band         3.48038821 [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    0.2040   1.0476    0.0019  -0.0013  -0.00000  0.00000    -3.63 s      0.11
  p    1.7501   1.5396   -0.0290  -0.0051   0.00098  0.00001     0.03 ns     0.00
  d    1.8486   0.3438   -0.0217   0.0014  -0.00487 -0.00008    -0.01 cor    0.11
  f    0.3861   0.0607   -0.0093   0.0005  -0.00110  0.00001   -0.01
 sum   4.1887   2.9917   -0.0580  -0.0045  -0.00499 -0.00007    -3.62 v+c   -3.51
 E_band         1.28080554 [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    0.2331   0.5591   -0.0016  -0.0014   0.00000  0.00000    -6.75 s      1.81
  p    2.6962   0.6908   -0.1042  -0.0005   0.00140 -0.00003    -0.04 ns    -0.01
  d   14.8753   2.5965   -0.3120  -0.0203   0.01722 -0.00063    -0.08 cor    1.79
  f    0.4146   0.0672   -0.0099   0.0005  -0.00110  0.00001   -0.01
 sum  18.2191   3.9137   -0.4278  -0.0217   0.01752 -0.00066    -6.87 v+c   -5.08
 E_band         2.18758576 [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    0.2300   0.6008   -0.0011  -0.0017   0.00000  0.00000    -8.45 s      4.14
  p    2.5628   0.7536   -0.0959  -0.0016   0.00145 -0.00002    -0.01 ns    -0.02
  d   18.5872   3.5879   -0.1949  -0.0491   0.02156  0.00010     0.19 cor    4.12
  f    0.3980   0.0641   -0.0096   0.0005  -0.00107  0.00001   -0.01
 sum  21.7780   5.0064   -0.3015  -0.0519   0.02194  0.00009    -8.28 v+c   -4.16
 E_band         2.83537965 [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    0.2323   0.6320   -0.0019   0.0020   0.00000 -0.00000    12.94 s    -31.87
  p    2.5280   0.7906   -0.1035   0.0040   0.00167 -0.00007    -0.12 ns     0.14
  d   20.3563   4.6045   -0.7504   0.2447   0.13447 -0.00300    -2.15 cor  -31.73
  f    0.3826   0.0612   -0.0084   0.0006  -0.00101  0.00001   -0.01
 sum  23.4991   6.0882   -0.8642   0.2513   0.13514 -0.00306    10.66 v+c  -21.06
 E_band         3.48038821 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.8425   9.0000             0.0866           -0.00185
 E_band         4.89207958 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991692176806735     
 <SCF>:   QEL    21.913690317255945     
 <SCF>:   QEL    23.006371855429400     
 <SCF>:   QEL    24.088245650423129     
 <SCF>:   QEL    12.991692176803605     
 <SCF>:   QEL    21.913690317241990     
 <SCF>:   QEL    23.006371855412169     
 <SCF>:   QEL    24.088245650627016     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99169  -0.00831  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91369  -0.08631   0.00000    1  -0.00000   0.00000
       3   721  23  23.00637   0.00637   0.00000    1  -0.00000   0.00000
       4   721  24  24.08825   0.08825  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99169  -0.00831  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91369  -0.08631   0.00000    2   0.00000  -0.00000
       7   721  23  23.00637   0.00637   0.00000    2   0.00000  -0.00000
       8   721  24  24.08825   0.08825  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29795952

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750580
 *******************************************************************************

     rms-error for type  1:  V =  7.2738D-03     B =  4.2256D-04
     rms-error for type  2:  V =  8.7451D-03     B =  8.5474D-04
     rms-error for type  3:  V =  1.2515D-02     B =  1.5262D-03
     rms-error for type  4:  V =  1.4997D-02     B =  1.2279D-02
     rms-error for type  5:  V =  7.2738D-03     B =  4.2256D-04
     rms-error for type  6:  V =  8.7451D-03     B =  8.5474D-04
     rms-error for type  7:  V =  1.2515D-02     B =  1.5262D-03
     rms-error for type  8:  V =  1.4997D-02     B =  1.2279D-02
     iter.  18     average:  V =  1.4997D-02     B =  1.2279D-02

     execution time for last iteration        11.069 sec


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


 *******************************************************************************
  18 ERR 0.150E-01 0.123E-01 EF  0.69796  0.00002 D  33.842 M   0.0866  -0.0018
     ETOT      -3090.29795952    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397021     2     2    core     -
          Al     1  13   2  s  1/2      -6.756449     2     4    core     -
          Al     1  13   2  p  1/2      -3.999799
          Al     1  13   2  p  3/2      -3.967459     6    10    core     -

          Ti     2  22   1  s  1/2    -355.638319     2     2    core     -
          Ti     2  22   2  s  1/2     -38.149582     2     4    core     -
          Ti     2  22   2  p  1/2     -31.705392
          Ti     2  22   2  p  3/2     -31.282393     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382692     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697917
          Ti     2  22   3  p  3/2      -1.649725     6    18    core     -

          V      3  23   1  s  1/2    -392.044884     2     2    core     -
          V      3  23   2  s  1/2     -43.000552     2     4    core     -
          V      3  23   2  p  1/2     -36.124897
          V      3  23   2  p  3/2     -35.604605     6    10    core     -
          V      3  23   3  s  1/2      -3.944503     2    12    core     -
          V      3  23   3  p  1/2      -2.087734
          V      3  23   3  p  3/2      -2.026228     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211330     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057200     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745353
          Cr     4  24   2  p  3/2     -40.111765     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495430     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464836
          Cr     4  24   3  p  3/2      -2.388084     6    18    core     -

          Al     5  13   1  s  1/2    -109.397021     2     2    core     -
          Al     5  13   2  s  1/2      -6.756449     2     4    core     -
          Al     5  13   2  p  1/2      -3.999799
          Al     5  13   2  p  3/2      -3.967459     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638319     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149582     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705392
          Ti     6  22   2  p  3/2     -31.282393     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382692     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697917
          Ti     6  22   3  p  3/2      -1.649725     6    18    core     -

          V      7  23   1  s  1/2    -392.044884     2     2    core     -
          V      7  23   2  s  1/2     -43.000552     2     4    core     -
          V      7  23   2  p  1/2     -36.124897
          V      7  23   2  p  3/2     -35.604605     6    10    core     -
          V      7  23   3  s  1/2      -3.944503     2    12    core     -
          V      7  23   3  p  1/2      -2.087734
          V      7  23   3  p  3/2      -2.026228     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211330     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057200     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745353
          Cr     8  24   2  p  3/2     -40.111765     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495430     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464836
          Cr     8  24   3  p  3/2      -2.388084     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39706045      -345272.667    -0.997
   1   1s1/2  1/2  -1   2    -109.39698180       345272.795     0.997
                                                      0.127    -0.000

   1   2s1/2 -1/2  -1  12      -6.75649539       -23344.663    -1.000
   1   2s1/2  1/2  -1   3      -6.75640252        23344.649     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.96751481        -3545.671    -1.000
   1   2p3/2 -1/2  -2   4      -3.96747726        -1185.345    -0.330
   1   2p1/2 -1/2   1   5      -3.99978015        -6004.771     0.330
   1   2p3/2  1/2  -2   3      -3.96743980         1178.474     0.336
   1   2p1/2  1/2   1   3      -3.99981760         6011.629    -0.336
   1   2p3/2  3/2  -2   3      -3.96740243         3545.685     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    -355.63832421     -1761354.341    -0.992
   2   1s1/2  1/2  -1   2    -355.63831404      1761354.324     0.992
                                                     -0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.14977330      -154129.408    -0.999
   2   2s1/2  1/2  -1   3     -38.14939065       154131.445     0.999
                                                      2.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.28254491       -25846.249    -0.998
   2   2p3/2 -1/2  -2   3     -31.28244348        -8620.669    -0.332
   2   2p1/2 -1/2   1   5     -31.70534254       -45062.988     0.331
   2   2p3/2  1/2  -2   3     -31.28234211         8610.291     0.333
   2   2p1/2  1/2   1   3     -31.70544198        45073.014    -0.333
   2   2p3/2  3/2  -2   3     -31.28224077        25846.597     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38325258       -21242.375    -1.000
   2   3s1/2  1/2  -1   3      -3.38213046        21242.173     1.000
                                                     -0.203     0.000

   2   3p3/2 -3/2  -2  14      -1.65028198        -2971.140    -1.000
   2   3p3/2 -1/2  -2   4      -1.64990516        -1010.287    -0.312
   2   3p1/2 -1/2   1   5      -1.69773708        -5175.283     0.312
   2   3p3/2  1/2  -2   3      -1.64953418          971.747     0.354
   2   3p1/2  1/2   1   3      -1.69810847         5213.871    -0.353
   2   3p3/2  3/2  -2   3      -1.64916880         2971.082     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.804
                                      (S)             1.817
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000817

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04489518     -2023732.524    -0.991
   3   1s1/2  1/2  -1   2    -392.04487219      2023732.655     0.991
                                                      0.131    -0.000

   3   2s1/2 -1/2  -1   7     -43.00107902      -180155.495    -0.998
   3   2s1/2  1/2  -1   3     -43.00002589       180161.180     0.998
                                                      5.685    -0.000

   3   2p3/2 -3/2  -2   9     -35.60502190       -30275.628    -0.998
   3   2p3/2 -1/2  -2   3     -35.60474350       -10105.631    -0.331
   3   2p1/2 -1/2   1   5     -36.12476089       -53000.381     0.330
   3   2p3/2  1/2  -2   3     -35.60446538        10078.506     0.334
   3   2p1/2  1/2   1   3     -36.12503337        53026.531    -0.333
   3   2p3/2  3/2  -2   3     -35.60418756        30276.591     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94587264       -25404.859    -1.000
   3   3s1/2  1/2  -1   3      -3.94313337        25403.219     1.000
                                                     -1.639     0.000

   3   3p3/2 -3/2  -2  14      -2.02757263        -3603.161    -1.000
   3   3p3/2 -1/2  -2   4      -2.02664996        -1248.099    -0.293
   3   3p1/2 -1/2   1   5      -2.08731079        -6281.214     0.293
   3   3p3/2  1/2  -2   4      -2.02575459         1159.519     0.371
   3   3p1/2  1/2   1   4      -2.08820857         6370.164    -0.371
   3   3p3/2  3/2  -2   3      -2.02488425         3602.781     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.155
                                      (S)             4.177
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000779

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21131754     -2312159.896    -0.990
   4   1s1/2  1/2  -1   2    -430.21134324      2312158.332     0.990
                                                     -1.564     0.000

   4   2s1/2 -1/2  -1   7     -48.05245804      -209134.632    -0.998
   4   2s1/2  1/2  -1   3     -48.06194289       209081.664     0.998
                                                    -52.968     0.000

   4   2p3/2 -3/2  -2   9     -40.10805335       -35190.765    -0.998
   4   2p3/2 -1/2  -2   4     -40.11050909       -11615.531    -0.343
   4   2p1/2 -1/2   1   5     -40.74658156       -61991.369     0.342
   4   2p3/2  1/2  -2   3     -40.11298348        11845.967     0.322
   4   2p1/2  1/2   1   3     -40.74416215        61770.012    -0.321
   4   2p3/2  3/2  -2   3     -40.11547696        35181.821     0.998
                                                      0.135     0.000

   4   3s1/2 -1/2  -1  11      -4.48429420       -29937.087    -1.000
   4   3s1/2  1/2  -1   3      -4.50656544        29960.157     1.000
                                                     23.069    -0.000

   4   3p3/2 -3/2  -2  14      -2.37726330        -4283.863    -1.000
   4   3p3/2 -1/2  -2   4      -2.38325073        -1213.435    -0.547
   4   3p1/2 -1/2   1   5      -2.46968651        -7783.842     0.546
   4   3p3/2  1/2  -2   4      -2.39021906         1912.995     0.054
   4   3p1/2  1/2   1   4      -2.46268498         7079.079    -0.054
   4   3p3/2  3/2  -2   3      -2.39890503         4289.072     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -31.322
                                      (S)           -31.462
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002235

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39706045      -345272.667    -0.997
   5   1s1/2  1/2  -1   2    -109.39698180       345272.795     0.997
                                                      0.127    -0.000

   5   2s1/2 -1/2  -1  12      -6.75649539       -23344.663    -1.000
   5   2s1/2  1/2  -1   3      -6.75640252        23344.649     1.000
                                                     -0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.96751481        -3545.671    -1.000
   5   2p3/2 -1/2  -2   4      -3.96747726        -1185.345    -0.330
   5   2p1/2 -1/2   1   5      -3.99978015        -6004.771     0.330
   5   2p3/2  1/2  -2   3      -3.96743980         1178.474     0.336
   5   2p1/2  1/2   1   3      -3.99981760         6011.629    -0.336
   5   2p3/2  3/2  -2   3      -3.96740243         3545.685     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.114
  *********************************************************


          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    -355.63832421     -1761354.341    -0.992
   6   1s1/2  1/2  -1   2    -355.63831404      1761354.324     0.992
                                                     -0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.14977330      -154129.408    -0.999
   6   2s1/2  1/2  -1   3     -38.14939065       154131.445     0.999
                                                      2.038    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254491       -25846.249    -0.998
   6   2p3/2 -1/2  -2   3     -31.28244348        -8620.669    -0.332
   6   2p1/2 -1/2   1   5     -31.70534254       -45062.988     0.331
   6   2p3/2  1/2  -2   3     -31.28234211         8610.291     0.333
   6   2p1/2  1/2   1   3     -31.70544198        45073.014    -0.333
   6   2p3/2  3/2  -2   3     -31.28224077        25846.597     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38325258       -21242.375    -1.000
   6   3s1/2  1/2  -1   3      -3.38213046        21242.173     1.000
                                                     -0.203     0.000

   6   3p3/2 -3/2  -2  14      -1.65028198        -2971.140    -1.000
   6   3p3/2 -1/2  -2   4      -1.64990516        -1010.287    -0.312
   6   3p1/2 -1/2   1   5      -1.69773708        -5175.283     0.312
   6   3p3/2  1/2  -2   3      -1.64953418          971.747     0.354
   6   3p1/2  1/2   1   3      -1.69810847         5213.871    -0.353
   6   3p3/2  3/2  -2   3      -1.64916880         2971.082     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.804
                                      (S)             1.817
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000817

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04489518     -2023732.524    -0.991
   7   1s1/2  1/2  -1   2    -392.04487219      2023732.655     0.991
                                                      0.131    -0.000

   7   2s1/2 -1/2  -1   7     -43.00107902      -180155.495    -0.998
   7   2s1/2  1/2  -1   3     -43.00002589       180161.180     0.998
                                                      5.685    -0.000

   7   2p3/2 -3/2  -2   9     -35.60502190       -30275.628    -0.998
   7   2p3/2 -1/2  -2   3     -35.60474350       -10105.631    -0.331
   7   2p1/2 -1/2   1   5     -36.12476089       -53000.381     0.330
   7   2p3/2  1/2  -2   3     -35.60446538        10078.506     0.334
   7   2p1/2  1/2   1   3     -36.12503337        53026.531    -0.333
   7   2p3/2  3/2  -2   3     -35.60418756        30276.591     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.94587264       -25404.859    -1.000
   7   3s1/2  1/2  -1   3      -3.94313337        25403.219     1.000
                                                     -1.639     0.000

   7   3p3/2 -3/2  -2  14      -2.02757263        -3603.161    -1.000
   7   3p3/2 -1/2  -2   4      -2.02664996        -1248.099    -0.293
   7   3p1/2 -1/2   1   5      -2.08731079        -6281.214     0.293
   7   3p3/2  1/2  -2   4      -2.02575459         1159.519     0.371
   7   3p1/2  1/2   1   4      -2.08820857         6370.164    -0.371
   7   3p3/2  3/2  -2   3      -2.02488425         3602.781     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.155
                                      (S)             4.177
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000779

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21131754     -2312159.896    -0.990
   8   1s1/2  1/2  -1   2    -430.21134324      2312158.332     0.990
                                                     -1.564     0.000

   8   2s1/2 -1/2  -1   7     -48.05245804      -209134.632    -0.998
   8   2s1/2  1/2  -1   3     -48.06194289       209081.664     0.998
                                                    -52.968     0.000

   8   2p3/2 -3/2  -2   9     -40.10805335       -35190.765    -0.998
   8   2p3/2 -1/2  -2   4     -40.11050909       -11615.531    -0.343
   8   2p1/2 -1/2   1   5     -40.74658156       -61991.369     0.342
   8   2p3/2  1/2  -2   3     -40.11298348        11845.967     0.322
   8   2p1/2  1/2   1   3     -40.74416215        61770.012    -0.321
   8   2p3/2  3/2  -2   3     -40.11547696        35181.821     0.998
                                                      0.135     0.000

   8   3s1/2 -1/2  -1  11      -4.48429420       -29937.087    -1.000
   8   3s1/2  1/2  -1   3      -4.50656544        29960.157     1.000
                                                     23.069    -0.000

   8   3p3/2 -3/2  -2  14      -2.37726330        -4283.863    -1.000
   8   3p3/2 -1/2  -2   4      -2.38325073        -1213.435    -0.547
   8   3p1/2 -1/2   1   5      -2.46968651        -7783.842     0.546
   8   3p3/2  1/2  -2   4      -2.39021906         1912.995     0.054
   8   3p1/2  1/2   1   4      -2.46268498         7079.079    -0.054
   8   3p3/2  3/2  -2   3      -2.39890503         4289.072     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -31.322
                                      (S)           -31.462
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002235


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319328438
                  INT       -0.0319328438     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002575137
                  INT       -0.0002575137     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007394
                  INT        0.0000007394     RAT   1.0000000000
 IT   2  charge   DNS       -0.0408573096
                  INT       -0.0408573096     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011291846
                  INT       -0.0011291846     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001331741
                  INT       -0.0001331741     RAT   1.0000000000
 IT   3  charge   DNS       -0.0226416727
                  INT       -0.0226416727     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028524830
                  INT       -0.0028524830     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000542696
                  INT       -0.0000542696     RAT   1.0000000000
 IT   4  charge   DNS       -0.0016847975
                  INT       -0.0016847975     RAT   1.0000000000
 IT   4  spin     DNS        0.0023440730
                  INT        0.0023440730     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000816075
                  INT       -0.0000816075     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319328438
                  INT       -0.0319328438     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002575137
                  INT       -0.0002575137     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000007394
                  INT        0.0000007394     RAT   1.0000000000
 IT   6  charge   DNS       -0.0408573096
                  INT       -0.0408573096     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011291846
                  INT       -0.0011291846     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001331741
                  INT       -0.0001331741     RAT   1.0000000000
 IT   7  charge   DNS       -0.0226416727
                  INT       -0.0226416727     RAT   1.0000000000
 IT   7  spin     DNS       -0.0028524830
                  INT       -0.0028524830     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000542696
                  INT       -0.0000542696     RAT   1.0000000000
 IT   8  charge   DNS       -0.0016847975
                  INT       -0.0016847975     RAT   1.0000000000
 IT   8  spin     DNS        0.0023440730
                  INT        0.0023440730     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000816075
                  INT       -0.0000816075     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001839857
 <SCF>:     TOTDOSEF    33.8324807298  TOTDOSEFX   33.8324807298

 <CHRDNS>:  TOTNOS       9.0001839857  DQ           0.0001839857
 <CHRDNS>:  TOTDOS      33.8324807298  TOTDOSX     33.8324807298


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00018399 els.
 E_F CORRECTION     -0.00000544
 NEW FERMI ENERGY    0.69795125


  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    0.2039   1.0476    0.0019  -0.0013  -0.00000  0.00000    -3.57 s      0.11
  p    1.7493   1.5396   -0.0283  -0.0050   0.00097  0.00001     0.03 ns     0.00
  d    1.8486   0.3438   -0.0214   0.0014  -0.00481 -0.00008    -0.01 cor    0.11
  f    0.3860   0.0607   -0.0091   0.0005  -0.00108  0.00001   -0.01
 sum   4.1878   2.9917   -0.0569  -0.0045  -0.00493 -0.00007    -3.57 v+c   -3.45
 E_band         1.28079681 [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    0.2330   0.5592   -0.0016  -0.0014   0.00000  0.00000    -6.68 s      1.82
  p    2.6951   0.6909   -0.1026  -0.0005   0.00138 -0.00003    -0.04 ns    -0.01
  d   14.8722   2.5965   -0.3072  -0.0202   0.01708 -0.00062    -0.07 cor    1.80
  f    0.4145   0.0672   -0.0097   0.0005  -0.00109  0.00001   -0.01
 sum  18.2148   3.9137   -0.4211  -0.0216   0.01738 -0.00065    -6.79 v+c   -4.99
 E_band         2.18757171 [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    0.2299   0.6008   -0.0011  -0.0017   0.00000  0.00000    -8.39 s      4.18
  p    2.5617   0.7536   -0.0943  -0.0016   0.00143 -0.00002    -0.01 ns    -0.02
  d   18.5813   3.5879   -0.1901  -0.0490   0.02121  0.00011     0.19 cor    4.15
  f    0.3979   0.0641   -0.0094   0.0005  -0.00106  0.00001   -0.01
 sum  21.7708   5.0064   -0.2950  -0.0519   0.02158  0.00010    -8.21 v+c   -4.06
 E_band         2.83536982 [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    0.2322   0.6319   -0.0019   0.0020   0.00000 -0.00000    12.78 s    -31.46
  p    2.5269   0.7905   -0.1018   0.0039   0.00165 -0.00006    -0.11 ns     0.14
  d   20.3500   4.6045   -0.7392   0.2418   0.13292 -0.00297    -2.12 cor  -31.32
  f    0.3825   0.0612   -0.0083   0.0006  -0.00100  0.00001   -0.01
 sum  23.4916   6.0882   -0.8512   0.2483   0.13358 -0.00302    10.53 v+c  -20.79
 E_band         3.48037159 [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    0.2039   1.0476    0.0019  -0.0013  -0.00000  0.00000    -3.57 s      0.11
  p    1.7493   1.5396   -0.0283  -0.0050   0.00097  0.00001     0.03 ns     0.00
  d    1.8486   0.3438   -0.0214   0.0014  -0.00481 -0.00008    -0.01 cor    0.11
  f    0.3860   0.0607   -0.0091   0.0005  -0.00108  0.00001   -0.01
 sum   4.1878   2.9917   -0.0569  -0.0045  -0.00493 -0.00007    -3.57 v+c   -3.45
 E_band         1.28079681 [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    0.2330   0.5592   -0.0016  -0.0014   0.00000  0.00000    -6.68 s      1.82
  p    2.6951   0.6909   -0.1026  -0.0005   0.00138 -0.00003    -0.04 ns    -0.01
  d   14.8722   2.5965   -0.3072  -0.0202   0.01708 -0.00062    -0.07 cor    1.80
  f    0.4145   0.0672   -0.0097   0.0005  -0.00109  0.00001   -0.01
 sum  18.2148   3.9137   -0.4211  -0.0216   0.01738 -0.00065    -6.79 v+c   -4.99
 E_band         2.18757171 [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    0.2299   0.6008   -0.0011  -0.0017   0.00000  0.00000    -8.39 s      4.18
  p    2.5617   0.7536   -0.0943  -0.0016   0.00143 -0.00002    -0.01 ns    -0.02
  d   18.5813   3.5879   -0.1901  -0.0490   0.02121  0.00011     0.19 cor    4.15
  f    0.3979   0.0641   -0.0094   0.0005  -0.00106  0.00001   -0.01
 sum  21.7708   5.0064   -0.2950  -0.0519   0.02158  0.00010    -8.21 v+c   -4.06
 E_band         2.83536982 [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    0.2322   0.6319   -0.0019   0.0020   0.00000 -0.00000    12.78 s    -31.46
  p    2.5269   0.7905   -0.1018   0.0039   0.00165 -0.00006    -0.11 ns     0.14
  d   20.3500   4.6045   -0.7392   0.2418   0.13292 -0.00297    -2.12 cor  -31.32
  f    0.3825   0.0612   -0.0083   0.0006  -0.00100  0.00001   -0.01
 sum  23.4916   6.0882   -0.8512   0.2483   0.13358 -0.00302    10.53 v+c  -20.79
 E_band         3.48037159 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.8325   9.0000             0.0852           -0.00182
 E_band         4.89205496 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991693046740863     
 <SCF>:   QEL    21.913709341356931     
 <SCF>:   QEL    23.006424289847242     
 <SCF>:   QEL    24.088173322010785     
 <SCF>:   QEL    12.991693046739236     
 <SCF>:   QEL    21.913709341349662     
 <SCF>:   QEL    23.006424289838233     
 <SCF>:   QEL    24.088173322117044     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99169  -0.00831  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91371  -0.08629   0.00000    1  -0.00000   0.00000
       3   721  23  23.00642   0.00642  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08817   0.08817  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99169  -0.00831  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91371  -0.08629  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00642   0.00642  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08817   0.08817   0.00000    2   0.00000  -0.00000

     total energy       -3090.29796393

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750582
 *******************************************************************************

     rms-error for type  1:  V =  6.7789D-03     B =  4.2345D-04
     rms-error for type  2:  V =  8.1203D-03     B =  8.0868D-04
     rms-error for type  3:  V =  1.1459D-02     B =  1.4376D-03
     rms-error for type  4:  V =  1.3780D-02     B =  1.2032D-02
     rms-error for type  5:  V =  6.7789D-03     B =  4.2345D-04
     rms-error for type  6:  V =  8.1203D-03     B =  8.0868D-04
     rms-error for type  7:  V =  1.1459D-02     B =  1.4376D-03
     rms-error for type  8:  V =  1.3780D-02     B =  1.2032D-02
     iter.  19     average:  V =  1.3780D-02     B =  1.2032D-02

     execution time for last iteration        11.087 sec


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


 *******************************************************************************
  19 ERR 0.138E-01 0.120E-01 EF  0.69795 -0.00001 D  33.832 M   0.0852  -0.0018
     ETOT      -3090.29796393    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.649

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397206     2     2    core     -
          Al     1  13   2  s  1/2      -6.758207     2     4    core     -
          Al     1  13   2  p  1/2      -4.001366
          Al     1  13   2  p  3/2      -3.969029     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635053     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147452     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703096
          Ti     2  22   2  p  3/2     -31.280107     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382379     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697671
          Ti     2  22   3  p  3/2      -1.649491     6    18    core     -

          V      3  23   1  s  1/2    -392.042016     2     2    core     -
          V      3  23   2  s  1/2     -42.998548     2     4    core     -
          V      3  23   2  p  1/2     -36.122752
          V      3  23   2  p  3/2     -35.602470     6    10    core     -
          V      3  23   3  s  1/2      -3.944251     2    12    core     -
          V      3  23   3  p  1/2      -2.087544
          V      3  23   3  p  3/2      -2.026053     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208848     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055208     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743267
          Cr     4  24   2  p  3/2     -40.109687     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495480     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464907
          Cr     4  24   3  p  3/2      -2.388168     6    18    core     -

          Al     5  13   1  s  1/2    -109.397206     2     2    core     -
          Al     5  13   2  s  1/2      -6.758207     2     4    core     -
          Al     5  13   2  p  1/2      -4.001366
          Al     5  13   2  p  3/2      -3.969029     6    10    core     -

          Ti     6  22   1  s  1/2    -355.635053     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147452     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703096
          Ti     6  22   2  p  3/2     -31.280107     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382379     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697671
          Ti     6  22   3  p  3/2      -1.649491     6    18    core     -

          V      7  23   1  s  1/2    -392.042016     2     2    core     -
          V      7  23   2  s  1/2     -42.998548     2     4    core     -
          V      7  23   2  p  1/2     -36.122752
          V      7  23   2  p  3/2     -35.602470     6    10    core     -
          V      7  23   3  s  1/2      -3.944251     2    12    core     -
          V      7  23   3  p  1/2      -2.087544
          V      7  23   3  p  3/2      -2.026053     6    18    core     -

          Cr     8  24   1  s  1/2    -430.208848     2     2    core     -
          Cr     8  24   2  s  1/2     -48.055208     2     4    core     -
          Cr     8  24   2  p  1/2     -40.743267
          Cr     8  24   2  p  3/2     -40.109687     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495480     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464907
          Cr     8  24   3  p  3/2      -2.388168     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39724159      -345272.761    -0.997
   1   1s1/2  1/2  -1   2    -109.39716996       345272.881     0.997
                                                      0.120    -0.000

   1   2s1/2 -1/2  -1  12      -6.75824955       -23343.552    -1.000
   1   2s1/2  1/2  -1   3      -6.75816486        23343.543     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96908051        -3545.394    -1.000
   1   2p3/2 -1/2  -2   4      -3.96904614        -1184.959    -0.330
   1   2p1/2 -1/2   1   5      -4.00134920        -6004.590     0.330
   1   2p3/2  1/2  -2   3      -3.96901185         1178.670     0.336
   1   2p1/2  1/2   1   3      -4.00138348         6010.867    -0.336
   1   2p3/2  3/2  -2   3      -3.96897763         3545.407     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.111
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63505802     -1761353.592    -0.992
   2   1s1/2  1/2  -1   2    -355.63504870      1761353.586     0.992
                                                     -0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.14765324      -154126.627    -0.999
   2   2s1/2  1/2  -1   3     -38.14725010       154128.785     0.999
                                                      2.158    -0.000

   2   2p3/2 -3/2  -2  10     -31.28026755       -25845.638    -0.998
   2   2p3/2 -1/2  -2   3     -31.28016072        -8620.745    -0.332
   2   2p1/2 -1/2   1   5     -31.70304362       -45061.685     0.331
   2   2p3/2  1/2  -2   3     -31.28005394         8609.815     0.333
   2   2p1/2  1/2   1   3     -31.70314834        45072.243    -0.333
   2   2p3/2  3/2  -2   3     -31.27994721        25846.007     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38297216       -21238.736    -1.000
   2   3s1/2  1/2  -1   3      -3.38178670        21238.519     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.65007932        -2970.441    -1.000
   2   3p3/2 -1/2  -2   4      -1.64968074        -1011.225    -0.311
   2   3p1/2 -1/2   1   5      -1.69748115        -5172.892     0.311
   2   3p3/2  1/2  -2   3      -1.64928871          970.494     0.355
   2   3p1/2  1/2   1   3      -1.69787362         5213.673    -0.355
   2   3p3/2  3/2  -2   3      -1.64890290         2970.381     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.921
                                      (S)             1.936
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000883

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04202611     -2023732.167    -0.991
   3   1s1/2  1/2  -1   2    -392.04200542      2023732.319     0.991
                                                      0.152    -0.000

   3   2s1/2 -1/2  -1   7     -42.99913949      -180152.765    -0.998
   3   2s1/2  1/2  -1   3     -42.99795561       180159.192     0.998
                                                      6.427    -0.000

   3   2p3/2 -3/2  -2   9     -35.60293796       -30275.055    -0.998
   3   2p3/2 -1/2  -2   3     -35.60262546       -10107.128    -0.331
   3   2p1/2 -1/2   1   5     -36.12259975       -52997.896     0.330
   3   2p3/2  1/2  -2   3     -35.60231332        10076.685     0.334
   3   2p1/2  1/2   1   3     -36.12290551        53027.236    -0.333
   3   2p3/2  3/2  -2   3     -35.60200156        30276.144     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94578960       -25400.841    -1.000
   3   3s1/2  1/2  -1   3      -3.94271150        25398.941     1.000
                                                     -1.900     0.000

   3   3p3/2 -3/2  -2  14      -2.02756276        -3602.389    -1.000
   3   3p3/2 -1/2  -2   4      -2.02652289        -1254.025    -0.288
   3   3p1/2 -1/2   1   5      -2.08707328        -6273.592     0.288
   3   3p3/2  1/2  -2   4      -2.02551765         1154.529     0.376
   3   3p1/2  1/2   1   4      -2.08808131         6373.517    -0.376
   3   3p3/2  3/2  -2   3      -2.02454379         3601.950     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.654
                                      (S)             4.679
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000872

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20884178     -2312159.510    -0.990
   4   1s1/2  1/2  -1   2    -430.20885397      2312158.225     0.990
                                                     -1.285     0.000

   4   2s1/2 -1/2  -1   7     -48.05122311      -209128.434    -0.998
   4   2s1/2  1/2  -1   3     -48.05919408       209083.813     0.998
                                                    -44.620     0.000

   4   2p3/2 -3/2  -2   9     -40.10656991       -35189.673    -0.998
   4   2p3/2 -1/2  -2   4     -40.10863478       -11633.277    -0.341
   4   2p1/2 -1/2   1   5     -40.74429668       -61973.546     0.340
   4   2p3/2  1/2  -2   3     -40.11071283        11826.793     0.324
   4   2p1/2  1/2   1   3     -40.74226495        61787.676    -0.323
   4   2p3/2  3/2  -2   3     -40.11280432        35182.140     0.998
                                                      0.114     0.000

   4   3s1/2 -1/2  -1  11      -4.48614294       -29934.356    -1.000
   4   3s1/2  1/2  -1   3      -4.50481740        29954.218     1.000
                                                     19.862    -0.000

   4   3p3/2 -3/2  -2  14      -2.37910245        -4283.489    -1.000
   4   3p3/2 -1/2  -2   4      -2.38426952        -1233.239    -0.517
   4   3p1/2 -1/2   1   5      -2.46881993        -7762.112     0.517
   4   3p3/2  1/2  -2   4      -2.39016700         1815.056     0.102
   4   3p1/2  1/2   1   4      -2.46289390         7175.813    -0.102
   4   3p3/2  3/2  -2   3      -2.39723402         4287.973     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -25.928
                                      (S)           -26.044
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001862

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39724159      -345272.761    -0.997
   5   1s1/2  1/2  -1   2    -109.39716996       345272.881     0.997
                                                      0.120    -0.000

   5   2s1/2 -1/2  -1  12      -6.75824955       -23343.552    -1.000
   5   2s1/2  1/2  -1   3      -6.75816486        23343.543     1.000
                                                     -0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.96908051        -3545.394    -1.000
   5   2p3/2 -1/2  -2   4      -3.96904614        -1184.959    -0.330
   5   2p1/2 -1/2   1   5      -4.00134920        -6004.590     0.330
   5   2p3/2  1/2  -2   3      -3.96901185         1178.670     0.336
   5   2p1/2  1/2   1   3      -4.00138348         6010.867    -0.336
   5   2p3/2  3/2  -2   3      -3.96897763         3545.407     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63505802     -1761353.592    -0.992
   6   1s1/2  1/2  -1   2    -355.63504870      1761353.586     0.992
                                                     -0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.14765324      -154126.627    -0.999
   6   2s1/2  1/2  -1   3     -38.14725010       154128.785     0.999
                                                      2.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.28026755       -25845.638    -0.998
   6   2p3/2 -1/2  -2   3     -31.28016072        -8620.745    -0.332
   6   2p1/2 -1/2   1   5     -31.70304362       -45061.685     0.331
   6   2p3/2  1/2  -2   3     -31.28005394         8609.815     0.333
   6   2p1/2  1/2   1   3     -31.70314834        45072.243    -0.333
   6   2p3/2  3/2  -2   3     -31.27994721        25846.007     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38297216       -21238.736    -1.000
   6   3s1/2  1/2  -1   3      -3.38178670        21238.519     1.000
                                                     -0.217     0.000

   6   3p3/2 -3/2  -2  14      -1.65007932        -2970.441    -1.000
   6   3p3/2 -1/2  -2   4      -1.64968074        -1011.225    -0.311
   6   3p1/2 -1/2   1   5      -1.69748115        -5172.892     0.311
   6   3p3/2  1/2  -2   3      -1.64928871          970.494     0.355
   6   3p1/2  1/2   1   3      -1.69787362         5213.673    -0.355
   6   3p3/2  3/2  -2   3      -1.64890290         2970.381     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    -392.04202611     -2023732.167    -0.991
   7   1s1/2  1/2  -1   2    -392.04200542      2023732.319     0.991
                                                      0.152    -0.000

   7   2s1/2 -1/2  -1   7     -42.99913949      -180152.765    -0.998
   7   2s1/2  1/2  -1   3     -42.99795561       180159.192     0.998
                                                      6.427    -0.000

   7   2p3/2 -3/2  -2   9     -35.60293796       -30275.055    -0.998
   7   2p3/2 -1/2  -2   3     -35.60262546       -10107.128    -0.331
   7   2p1/2 -1/2   1   5     -36.12259975       -52997.896     0.330
   7   2p3/2  1/2  -2   3     -35.60231332        10076.685     0.334
   7   2p1/2  1/2   1   3     -36.12290551        53027.236    -0.333
   7   2p3/2  3/2  -2   3     -35.60200156        30276.144     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94578960       -25400.841    -1.000
   7   3s1/2  1/2  -1   3      -3.94271150        25398.941     1.000
                                                     -1.900     0.000

   7   3p3/2 -3/2  -2  14      -2.02756276        -3602.389    -1.000
   7   3p3/2 -1/2  -2   4      -2.02652289        -1254.025    -0.288
   7   3p1/2 -1/2   1   5      -2.08707328        -6273.592     0.288
   7   3p3/2  1/2  -2   4      -2.02551765         1154.529     0.376
   7   3p1/2  1/2   1   4      -2.08808131         6373.517    -0.376
   7   3p3/2  3/2  -2   3      -2.02454379         3601.950     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.654
                                      (S)             4.679
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000872

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.20884178     -2312159.510    -0.990
   8   1s1/2  1/2  -1   2    -430.20885397      2312158.225     0.990
                                                     -1.285     0.000

   8   2s1/2 -1/2  -1   7     -48.05122311      -209128.434    -0.998
   8   2s1/2  1/2  -1   3     -48.05919408       209083.813     0.998
                                                    -44.620     0.000

   8   2p3/2 -3/2  -2   9     -40.10656991       -35189.673    -0.998
   8   2p3/2 -1/2  -2   4     -40.10863478       -11633.277    -0.341
   8   2p1/2 -1/2   1   5     -40.74429668       -61973.546     0.340
   8   2p3/2  1/2  -2   3     -40.11071283        11826.793     0.324
   8   2p1/2  1/2   1   3     -40.74226495        61787.676    -0.323
   8   2p3/2  3/2  -2   3     -40.11280432        35182.140     0.998
                                                      0.114     0.000

   8   3s1/2 -1/2  -1  11      -4.48614294       -29934.356    -1.000
   8   3s1/2  1/2  -1   3      -4.50481740        29954.218     1.000
                                                     19.862    -0.000

   8   3p3/2 -3/2  -2  14      -2.37910245        -4283.489    -1.000
   8   3p3/2 -1/2  -2   4      -2.38426952        -1233.239    -0.517
   8   3p1/2 -1/2   1   5      -2.46881993        -7762.112     0.517
   8   3p3/2  1/2  -2   4      -2.39016700         1815.056     0.102
   8   3p1/2  1/2   1   4      -2.46289390         7175.813    -0.102
   8   3p3/2  3/2  -2   3      -2.39723402         4287.973     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -25.928
                                      (S)           -26.044
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001862


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319290397
                  INT       -0.0319290397     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002136659
                  INT       -0.0002136659     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001143
                  INT       -0.0000001143     RAT   0.9999999998
 IT   2  charge   DNS       -0.0407687485
                  INT       -0.0407687485     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010266977
                  INT       -0.0010266977     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001057369
                  INT       -0.0001057369     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225722547
                  INT       -0.0225722547     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025541637
                  INT       -0.0025541637     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000330039
                  INT       -0.0000330039     RAT   1.0000000000
 IT   4  charge   DNS       -0.0015296950
                  INT       -0.0015296950     RAT   1.0000000000
 IT   4  spin     DNS        0.0020278869
                  INT        0.0020278869     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000649340
                  INT       -0.0000649340     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319290397
                  INT       -0.0319290397     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002136659
                  INT       -0.0002136659     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001143
                  INT       -0.0000001143     RAT   1.0000000001
 IT   6  charge   DNS       -0.0407687485
                  INT       -0.0407687485     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010266977
                  INT       -0.0010266977     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001057369
                  INT       -0.0001057369     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225722547
                  INT       -0.0225722547     RAT   1.0000000000
 IT   7  spin     DNS       -0.0025541637
                  INT       -0.0025541637     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000330039
                  INT       -0.0000330039     RAT   1.0000000000
 IT   8  charge   DNS       -0.0015296949
                  INT       -0.0015296949     RAT   1.0000000000
 IT   8  spin     DNS        0.0020278869
                  INT        0.0020278869     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000649340
                  INT       -0.0000649340     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0019704653
 <SCF>:     TOTDOSEF    33.7956435127  TOTDOSEFX   33.7956435127

 <CHRDNS>:  TOTNOS       9.0019704653  DQ           0.0019704653
 <CHRDNS>:  TOTDOS      33.7956435127  TOTDOSX     33.7956435127


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00197047 els.
 E_F CORRECTION     -0.00005831
 NEW FERMI ENERGY    0.69789294


  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    0.2038   1.0477    0.0018  -0.0010  -0.00000  0.00000    -2.79 s      0.11
  p    1.7478   1.5396   -0.0198  -0.0042   0.00080  0.00001     0.02 ns     0.00
  d    1.8484   0.3437   -0.0176   0.0010  -0.00396 -0.00007    -0.01 cor    0.11
  f    0.3858   0.0607   -0.0073   0.0003  -0.00091  0.00001   -0.00
 sum   4.1857   2.9917   -0.0429  -0.0039  -0.00406 -0.00006    -2.79 v+c   -2.68
 E_band         1.28071766 [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    0.2326   0.5593   -0.0009  -0.0012   0.00000  0.00000    -5.69 s      1.94
  p    2.6931   0.6911   -0.0806  -0.0008   0.00116 -0.00003    -0.02 ns    -0.01
  d   14.8577   2.5962   -0.2434  -0.0187   0.01484 -0.00046    -0.04 cor    1.92
  f    0.4144   0.0673   -0.0077   0.0003  -0.00091  0.00001   -0.00
 sum  18.1978   3.9138   -0.3327  -0.0203   0.01509 -0.00049    -5.77 v+c   -3.84
 E_band         2.18736220 [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    0.2296   0.6010   -0.0005  -0.0015   0.00000  0.00000    -7.57 s      4.68
  p    2.5588   0.7540   -0.0731  -0.0018   0.00119 -0.00002     0.00 ns    -0.02
  d   18.5539   3.5879   -0.1305  -0.0484   0.01620  0.00026     0.23 cor    4.65
  f    0.3978   0.0641   -0.0075   0.0003  -0.00089  0.00001   -0.00
 sum  21.7401   5.0070   -0.2116  -0.0514   0.01651  0.00025    -7.34 v+c   -2.69
 E_band         2.83525747 [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    0.2320   0.6318   -0.0012   0.0016   0.00000 -0.00000    10.62 s    -26.04
  p    2.5256   0.7902   -0.0796   0.0029   0.00138 -0.00005    -0.09 ns     0.12
  d   20.3279   4.6042   -0.5968   0.2030   0.11212 -0.00248    -1.78 cor  -25.93
  f    0.3822   0.0612   -0.0066   0.0004  -0.00084  0.00001   -0.00
 sum  23.4677   6.0874   -0.6841   0.2080   0.11266 -0.00253     8.74 v+c  -17.19
 E_band         3.48025338 [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    0.2038   1.0477    0.0018  -0.0010  -0.00000  0.00000    -2.79 s      0.11
  p    1.7478   1.5396   -0.0198  -0.0042   0.00080  0.00001     0.02 ns     0.00
  d    1.8484   0.3437   -0.0176   0.0010  -0.00396 -0.00007    -0.01 cor    0.11
  f    0.3858   0.0607   -0.0073   0.0003  -0.00091  0.00001   -0.00
 sum   4.1857   2.9917   -0.0429  -0.0039  -0.00406 -0.00006    -2.79 v+c   -2.68
 E_band         1.28071766 [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    0.2326   0.5593   -0.0009  -0.0012   0.00000  0.00000    -5.69 s      1.94
  p    2.6931   0.6911   -0.0806  -0.0008   0.00116 -0.00003    -0.02 ns    -0.01
  d   14.8577   2.5962   -0.2434  -0.0187   0.01484 -0.00046    -0.04 cor    1.92
  f    0.4144   0.0673   -0.0077   0.0003  -0.00091  0.00001   -0.00
 sum  18.1978   3.9138   -0.3327  -0.0203   0.01509 -0.00049    -5.77 v+c   -3.84
 E_band         2.18736220 [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    0.2296   0.6010   -0.0005  -0.0015   0.00000  0.00000    -7.57 s      4.68
  p    2.5588   0.7540   -0.0731  -0.0018   0.00119 -0.00002     0.00 ns    -0.02
  d   18.5539   3.5879   -0.1305  -0.0484   0.01620  0.00026     0.23 cor    4.65
  f    0.3978   0.0641   -0.0075   0.0003  -0.00089  0.00001   -0.00
 sum  21.7401   5.0070   -0.2116  -0.0514   0.01651  0.00025    -7.34 v+c   -2.69
 E_band         2.83525747 [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    0.2320   0.6318   -0.0012   0.0016   0.00000 -0.00000    10.62 s    -26.04
  p    2.5256   0.7902   -0.0796   0.0029   0.00138 -0.00005    -0.09 ns     0.12
  d   20.3279   4.6042   -0.5968   0.2030   0.11212 -0.00248    -1.78 cor  -25.93
  f    0.3822   0.0612   -0.0066   0.0004  -0.00084  0.00001   -0.00
 sum  23.4677   6.0874   -0.6841   0.2080   0.11266 -0.00253     8.74 v+c  -17.19
 E_band         3.48025338 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7956   9.0000             0.0662           -0.00141
 E_band         4.89179535 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991705558106142     
 <SCF>:   QEL    21.913849632659691     
 <SCF>:   QEL    23.007049593107855     
 <SCF>:   QEL    24.087395215618550     
 <SCF>:   QEL    12.991705558087446     
 <SCF>:   QEL    21.913849632575893     
 <SCF>:   QEL    23.007049593005256     
 <SCF>:   QEL    24.087395216839163     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99171  -0.00829  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91385  -0.08615  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00705   0.00705  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08740   0.08740   0.00000    1  -0.00000   0.00000
       5   721  13  12.99171  -0.00829   0.00000    2   0.00000  -0.00000
       6   721  22  21.91385  -0.08615  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00705   0.00705   0.00000    2   0.00000  -0.00000
       8   721  24  24.08740   0.08740   0.00000    2   0.00000  -0.00000

     total energy       -3090.29800954

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750609
 *******************************************************************************

     rms-error for type  1:  V =  5.1630D-04     B =  5.0171D-04
     rms-error for type  2:  V =  1.3984D-03     B =  4.2840D-04
     rms-error for type  3:  V =  1.5190D-03     B =  3.5856D-04
     rms-error for type  4:  V =  8.1658D-04     B =  8.7930D-03
     rms-error for type  5:  V =  5.1630D-04     B =  5.0171D-04
     rms-error for type  6:  V =  1.3984D-03     B =  4.2840D-04
     rms-error for type  7:  V =  1.5190D-03     B =  3.5856D-04
     rms-error for type  8:  V =  8.1658D-04     B =  8.7930D-03
     iter.  20     average:  V =  1.5190D-03     B =  8.7930D-03

     execution time for last iteration        11.087 sec


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


 *******************************************************************************
  20 ERR 0.152E-02 0.879E-02 EF  0.69789 -0.00006 D  33.796 M   0.0662  -0.0014
     ETOT      -3090.29800954    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.649

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397229     2     2    core     -
          Al     1  13   2  s  1/2      -6.758307     2     4    core     -
          Al     1  13   2  p  1/2      -4.001455
          Al     1  13   2  p  3/2      -3.969118     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634934     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147350     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702990
          Ti     2  22   2  p  3/2     -31.280002     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382360     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697656
          Ti     2  22   3  p  3/2      -1.649476     6    18    core     -

          V      3  23   1  s  1/2    -392.041952     2     2    core     -
          V      3  23   2  s  1/2     -42.998474     2     4    core     -
          V      3  23   2  p  1/2     -36.122678
          V      3  23   2  p  3/2     -35.602396     6    10    core     -
          V      3  23   3  s  1/2      -3.944236     2    12    core     -
          V      3  23   3  p  1/2      -2.087533
          V      3  23   3  p  3/2      -2.026043     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208876     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055162     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743229
          Cr     4  24   2  p  3/2     -40.109648     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495481     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464909
          Cr     4  24   3  p  3/2      -2.388171     6    18    core     -

          Al     5  13   1  s  1/2    -109.397229     2     2    core     -
          Al     5  13   2  s  1/2      -6.758307     2     4    core     -
          Al     5  13   2  p  1/2      -4.001455
          Al     5  13   2  p  3/2      -3.969118     6    10    core     -

          Ti     6  22   1  s  1/2    -355.634934     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147350     2     4    core     -
          Ti     6  22   2  p  1/2     -31.702990
          Ti     6  22   2  p  3/2     -31.280002     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382360     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697656
          Ti     6  22   3  p  3/2      -1.649476     6    18    core     -

          V      7  23   1  s  1/2    -392.041952     2     2    core     -
          V      7  23   2  s  1/2     -42.998474     2     4    core     -
          V      7  23   2  p  1/2     -36.122678
          V      7  23   2  p  3/2     -35.602396     6    10    core     -
          V      7  23   3  s  1/2      -3.944236     2    12    core     -
          V      7  23   3  p  1/2      -2.087533
          V      7  23   3  p  3/2      -2.026043     6    18    core     -

          Cr     8  24   1  s  1/2    -430.208876     2     2    core     -
          Cr     8  24   2  s  1/2     -48.055162     2     4    core     -
          Cr     8  24   2  p  1/2     -40.743229
          Cr     8  24   2  p  3/2     -40.109648     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495481     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464909
          Cr     8  24   3  p  3/2      -2.388171     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39726408      -345272.795    -0.997
   1   1s1/2  1/2  -1   2    -109.39719385       345272.914     0.997
                                                      0.118    -0.000

   1   2s1/2 -1/2  -1  12      -6.75834835       -23343.487    -1.000
   1   2s1/2  1/2  -1   3      -6.75826529        23343.479     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96916822        -3545.379    -1.000
   1   2p3/2 -1/2  -2   4      -3.96913450        -1184.895    -0.330
   1   2p1/2 -1/2   1   5      -4.00143804        -6004.623     0.330
   1   2p3/2  1/2  -2   3      -3.96910085         1178.723     0.336
   1   2p1/2  1/2   1   3      -4.00147167         6010.782    -0.336
   1   2p3/2  3/2  -2   3      -3.96906727         3545.392     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.110
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63493894     -1761353.617    -0.992
   2   1s1/2  1/2  -1   2    -355.63492972      1761353.614     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.14755099      -154126.560    -0.999
   2   2s1/2  1/2  -1   3     -38.14714837       154128.716     0.999
                                                      2.156    -0.000

   2   2p3/2 -3/2  -2  10     -31.28016160       -25845.624    -0.998
   2   2p3/2 -1/2  -2   3     -31.28005490        -8620.734    -0.332
   2   2p1/2 -1/2   1   5     -31.70293768       -45061.668     0.331
   2   2p3/2  1/2  -2   3     -31.27994825         8609.817     0.333
   2   2p1/2  1/2   1   3     -31.70304227        45072.213    -0.333
   2   2p3/2  3/2  -2   3     -31.27984165        25845.992     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38295195       -21238.521    -1.000
   2   3s1/2  1/2  -1   3      -3.38176757        21238.304     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.65006420        -2970.399    -1.000
   2   3p3/2 -1/2  -2   4      -1.64966597        -1011.192    -0.311
   2   3p1/2 -1/2   1   5      -1.69746599        -5172.839     0.311
   2   3p3/2  1/2  -2   3      -1.64927426          970.496     0.355
   2   3p1/2  1/2   1   3      -1.69785813         5213.584    -0.354
   2   3p3/2  3/2  -2   3      -1.64888878         2970.339     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.922
                                      (S)             1.936
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000885

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04196173     -2023732.231    -0.991
   3   1s1/2  1/2  -1   2    -392.04194141      2023732.385     0.991
                                                      0.154    -0.000

   3   2s1/2 -1/2  -1   7     -42.99907067      -180152.727    -0.998
   3   2s1/2  1/2  -1   3     -42.99787781       180159.206     0.998
                                                      6.479    -0.000

   3   2p3/2 -3/2  -2   9     -35.60286732       -30275.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60255251       -10107.241    -0.331
   3   2p1/2 -1/2   1   5     -36.12252450       -52997.784     0.330
   3   2p3/2  1/2  -2   3     -35.60223806        10076.572     0.334
   3   2p1/2  1/2   1   3     -36.12283252        53027.341    -0.333
   3   2p3/2  3/2  -2   3     -35.60192398        30276.146     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94578687       -25400.647    -1.000
   3   3s1/2  1/2  -1   3      -3.94268540        25398.726     1.000
                                                     -1.921     0.000

   3   3p3/2 -3/2  -2  14      -2.02756390        -3602.352    -1.000
   3   3p3/2 -1/2  -2   4      -2.02651594        -1254.441    -0.288
   3   3p1/2 -1/2   1   5      -2.08705908        -6273.092     0.288
   3   3p3/2  1/2  -2   4      -2.02550315         1154.194     0.376
   3   3p1/2  1/2   1   4      -2.08807469         6373.772    -0.376
   3   3p3/2  3/2  -2   3      -2.02452220         3601.908     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.688
                                      (S)             4.713
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000879

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20887082     -2312159.625    -0.990
   4   1s1/2  1/2  -1   2    -430.20888201      2312158.373     0.990
                                                     -1.252     0.000

   4   2s1/2 -1/2  -1   7     -48.05127169      -209128.020    -0.998
   4   2s1/2  1/2  -1   3     -48.05905271       209084.454     0.998
                                                    -43.566     0.000

   4   2p3/2 -3/2  -2   9     -40.10660531       -35189.613    -0.998
   4   2p3/2 -1/2  -2   4     -40.10862117       -11635.532    -0.341
   4   2p1/2 -1/2   1   5     -40.74423332       -61971.442     0.340
   4   2p3/2  1/2  -2   3     -40.11064959        11824.426     0.324
   4   2p1/2  1/2   1   3     -40.74225013        61790.014    -0.323
   4   2p3/2  3/2  -2   3     -40.11269081        35182.258     0.998
                                                      0.111     0.000

   4   3s1/2 -1/2  -1  11      -4.48636813       -29934.367    -1.000
   4   3s1/2  1/2  -1   3      -4.50459389        29953.799     1.000
                                                     19.432    -0.000

   4   3p3/2 -3/2  -2  14      -2.37932391        -4283.504    -1.000
   4   3p3/2 -1/2  -2   4      -2.38438517        -1236.068    -0.513
   4   3p1/2 -1/2   1   5      -2.46870920        -7759.162     0.513
   4   3p3/2  1/2  -2   4      -2.39014709         1803.364     0.108
   4   3p1/2  1/2   1   4      -2.46291935         7187.481    -0.108
   4   3p3/2  3/2  -2   3      -2.39701840         4287.891     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -25.273
                                      (S)           -25.386
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001816

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39726408      -345272.795    -0.997
   5   1s1/2  1/2  -1   2    -109.39719385       345272.914     0.997
                                                      0.118    -0.000

   5   2s1/2 -1/2  -1  12      -6.75834835       -23343.487    -1.000
   5   2s1/2  1/2  -1   3      -6.75826529        23343.479     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.96916822        -3545.379    -1.000
   5   2p3/2 -1/2  -2   4      -3.96913450        -1184.895    -0.330
   5   2p1/2 -1/2   1   5      -4.00143804        -6004.623     0.330
   5   2p3/2  1/2  -2   3      -3.96910085         1178.723     0.336
   5   2p1/2  1/2   1   3      -4.00147167         6010.782    -0.336
   5   2p3/2  3/2  -2   3      -3.96906727         3545.392     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.110
  *********************************************************


          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    -355.63493894     -1761353.617    -0.992
   6   1s1/2  1/2  -1   2    -355.63492972      1761353.614     0.992
                                                     -0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14755099      -154126.560    -0.999
   6   2s1/2  1/2  -1   3     -38.14714837       154128.716     0.999
                                                      2.156    -0.000

   6   2p3/2 -3/2  -2  10     -31.28016160       -25845.624    -0.998
   6   2p3/2 -1/2  -2   3     -31.28005490        -8620.734    -0.332
   6   2p1/2 -1/2   1   5     -31.70293768       -45061.668     0.331
   6   2p3/2  1/2  -2   3     -31.27994825         8609.817     0.333
   6   2p1/2  1/2   1   3     -31.70304227        45072.213    -0.333
   6   2p3/2  3/2  -2   3     -31.27984165        25845.992     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38295195       -21238.521    -1.000
   6   3s1/2  1/2  -1   3      -3.38176757        21238.304     1.000
                                                     -0.217     0.000

   6   3p3/2 -3/2  -2  14      -1.65006420        -2970.399    -1.000
   6   3p3/2 -1/2  -2   4      -1.64966597        -1011.192    -0.311
   6   3p1/2 -1/2   1   5      -1.69746599        -5172.839     0.311
   6   3p3/2  1/2  -2   3      -1.64927426          970.496     0.355
   6   3p1/2  1/2   1   3      -1.69785813         5213.584    -0.354
   6   3p3/2  3/2  -2   3      -1.64888878         2970.339     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.922
                                      (S)             1.936
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000885

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04196173     -2023732.231    -0.991
   7   1s1/2  1/2  -1   2    -392.04194141      2023732.385     0.991
                                                      0.154    -0.000

   7   2s1/2 -1/2  -1   7     -42.99907067      -180152.727    -0.998
   7   2s1/2  1/2  -1   3     -42.99787781       180159.206     0.998
                                                      6.479    -0.000

   7   2p3/2 -3/2  -2   9     -35.60286732       -30275.049    -0.998
   7   2p3/2 -1/2  -2   3     -35.60255251       -10107.241    -0.331
   7   2p1/2 -1/2   1   5     -36.12252450       -52997.784     0.330
   7   2p3/2  1/2  -2   3     -35.60223806        10076.572     0.334
   7   2p1/2  1/2   1   3     -36.12283252        53027.341    -0.333
   7   2p3/2  3/2  -2   3     -35.60192398        30276.146     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94578687       -25400.647    -1.000
   7   3s1/2  1/2  -1   3      -3.94268540        25398.726     1.000
                                                     -1.921     0.000

   7   3p3/2 -3/2  -2  14      -2.02756390        -3602.352    -1.000
   7   3p3/2 -1/2  -2   4      -2.02651594        -1254.441    -0.288
   7   3p1/2 -1/2   1   5      -2.08705908        -6273.092     0.288
   7   3p3/2  1/2  -2   4      -2.02550315         1154.194     0.376
   7   3p1/2  1/2   1   4      -2.08807469         6373.772    -0.376
   7   3p3/2  3/2  -2   3      -2.02452220         3601.908     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.688
                                      (S)             4.713
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000879

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.20887082     -2312159.625    -0.990
   8   1s1/2  1/2  -1   2    -430.20888201      2312158.373     0.990
                                                     -1.252     0.000

   8   2s1/2 -1/2  -1   7     -48.05127169      -209128.020    -0.998
   8   2s1/2  1/2  -1   3     -48.05905271       209084.454     0.998
                                                    -43.566     0.000

   8   2p3/2 -3/2  -2   9     -40.10660531       -35189.613    -0.998
   8   2p3/2 -1/2  -2   4     -40.10862117       -11635.532    -0.341
   8   2p1/2 -1/2   1   5     -40.74423332       -61971.442     0.340
   8   2p3/2  1/2  -2   3     -40.11064959        11824.426     0.324
   8   2p1/2  1/2   1   3     -40.74225013        61790.014    -0.323
   8   2p3/2  3/2  -2   3     -40.11269081        35182.258     0.998
                                                      0.111     0.000

   8   3s1/2 -1/2  -1  11      -4.48636813       -29934.367    -1.000
   8   3s1/2  1/2  -1   3      -4.50459389        29953.799     1.000
                                                     19.432    -0.000

   8   3p3/2 -3/2  -2  14      -2.37932391        -4283.504    -1.000
   8   3p3/2 -1/2  -2   4      -2.38438517        -1236.068    -0.513
   8   3p1/2 -1/2   1   5      -2.46870920        -7759.162     0.513
   8   3p3/2  1/2  -2   4      -2.39014709         1803.364     0.108
   8   3p1/2  1/2   1   4      -2.46291935         7187.481    -0.108
   8   3p3/2  3/2  -2   3      -2.39701840         4287.891     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -25.273
                                      (S)           -25.386
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001816


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319237875
                  INT       -0.0319237875     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002080117
                  INT       -0.0002080117     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001580
                  INT       -0.0000001580     RAT   0.9999999999
 IT   2  charge   DNS       -0.0407890644
                  INT       -0.0407890644     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010087489
                  INT       -0.0010087489     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001026185
                  INT       -0.0001026185     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225822933
                  INT       -0.0225822933     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025119512
                  INT       -0.0025119512     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000308480
                  INT       -0.0000308480     RAT   1.0000000000
 IT   4  charge   DNS       -0.0015060273
                  INT       -0.0015060273     RAT   1.0000000000
 IT   4  spin     DNS        0.0019957209
                  INT        0.0019957209     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000635958
                  INT       -0.0000635958     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319237875
                  INT       -0.0319237875     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002080117
                  INT       -0.0002080117     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001580
                  INT       -0.0000001580     RAT   0.9999999998
 IT   6  charge   DNS       -0.0407890644
                  INT       -0.0407890644     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010087489
                  INT       -0.0010087489     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001026185
                  INT       -0.0001026185     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225822933
                  INT       -0.0225822933     RAT   1.0000000000
 IT   7  spin     DNS       -0.0025119512
                  INT       -0.0025119512     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000308480
                  INT       -0.0000308480     RAT   1.0000000000
 IT   8  charge   DNS       -0.0015060274
                  INT       -0.0015060274     RAT   1.0000000000
 IT   8  spin     DNS        0.0019957209
                  INT        0.0019957209     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000635958
                  INT       -0.0000635958     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000653272
 <SCF>:     TOTDOSEF    33.8112223215  TOTDOSEFX   33.8112223215

 <CHRDNS>:  TOTNOS       9.0000653272  DQ           0.0000653272
 <CHRDNS>:  TOTDOS      33.8112223215  TOTDOSX     33.8112223215


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006533 els.
 E_F CORRECTION     -0.00000193
 NEW FERMI ENERGY    0.69789101


  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    0.2038   1.0477    0.0018  -0.0010  -0.00000  0.00000    -2.70 s      0.11
  p    1.7493   1.5396   -0.0189  -0.0041   0.00078  0.00001     0.02 ns     0.00
  d    1.8485   0.3437   -0.0172   0.0009  -0.00385 -0.00007    -0.01 cor    0.11
  f    0.3859   0.0607   -0.0070   0.0003  -0.00088  0.00000   -0.00
 sum   4.1875   2.9917   -0.0413  -0.0038  -0.00395 -0.00006    -2.69 v+c   -2.58
 E_band         1.28072100 [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    0.2328   0.5593   -0.0008  -0.0011   0.00000  0.00000    -5.57 s      1.94
  p    2.6953   0.6911   -0.0780  -0.0008   0.00113 -0.00003    -0.02 ns    -0.01
  d   14.8619   2.5962   -0.2360  -0.0185   0.01449 -0.00045    -0.04 cor    1.92
  f    0.4145   0.0673   -0.0075   0.0003  -0.00089  0.00000   -0.00
 sum  18.2045   3.9139   -0.3223  -0.0201   0.01473 -0.00047    -5.63 v+c   -3.71
 E_band         2.18738086 [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    0.2297   0.6010   -0.0004  -0.0015   0.00000  0.00000    -7.45 s      4.71
  p    2.5611   0.7540   -0.0707  -0.0018   0.00116 -0.00002     0.00 ns    -0.02
  d   18.5618   3.5879   -0.1243  -0.0482   0.01558  0.00027     0.23 cor    4.69
  f    0.3980   0.0641   -0.0073   0.0003  -0.00087  0.00000   -0.00
 sum  21.7506   5.0071   -0.2027  -0.0512   0.01588  0.00026    -7.22 v+c   -2.53
 E_band         2.83526141 [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    0.2321   0.6317   -0.0011   0.0016   0.00000 -0.00000    10.36 s    -25.39
  p    2.5280   0.7902   -0.0770   0.0028   0.00135 -0.00005    -0.09 ns     0.11
  d   20.3375   4.6042   -0.5809   0.1982   0.10954 -0.00243    -1.74 cor  -25.27
  f    0.3823   0.0612   -0.0064   0.0004  -0.00082  0.00001   -0.00
 sum  23.4799   6.0873   -0.6653   0.2030   0.11007 -0.00247     8.53 v+c  -16.74
 E_band         3.48025171 [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    0.2038   1.0477    0.0018  -0.0010  -0.00000  0.00000    -2.70 s      0.11
  p    1.7493   1.5396   -0.0189  -0.0041   0.00078  0.00001     0.02 ns     0.00
  d    1.8485   0.3437   -0.0172   0.0009  -0.00385 -0.00007    -0.01 cor    0.11
  f    0.3859   0.0607   -0.0070   0.0003  -0.00088  0.00000   -0.00
 sum   4.1875   2.9917   -0.0413  -0.0038  -0.00395 -0.00006    -2.69 v+c   -2.58
 E_band         1.28072100 [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    0.2328   0.5593   -0.0008  -0.0011   0.00000  0.00000    -5.57 s      1.94
  p    2.6953   0.6911   -0.0780  -0.0008   0.00113 -0.00003    -0.02 ns    -0.01
  d   14.8619   2.5962   -0.2360  -0.0185   0.01449 -0.00045    -0.04 cor    1.92
  f    0.4145   0.0673   -0.0075   0.0003  -0.00089  0.00000   -0.00
 sum  18.2045   3.9139   -0.3223  -0.0201   0.01473 -0.00047    -5.63 v+c   -3.71
 E_band         2.18738086 [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    0.2297   0.6010   -0.0004  -0.0015   0.00000  0.00000    -7.45 s      4.71
  p    2.5611   0.7540   -0.0707  -0.0018   0.00116 -0.00002     0.00 ns    -0.02
  d   18.5618   3.5879   -0.1243  -0.0482   0.01558  0.00027     0.23 cor    4.69
  f    0.3980   0.0641   -0.0073   0.0003  -0.00087  0.00000   -0.00
 sum  21.7506   5.0071   -0.2027  -0.0512   0.01588  0.00026    -7.22 v+c   -2.53
 E_band         2.83526141 [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    0.2321   0.6317   -0.0011   0.0016   0.00000 -0.00000    10.36 s    -25.39
  p    2.5280   0.7902   -0.0770   0.0028   0.00135 -0.00005    -0.09 ns     0.11
  d   20.3375   4.6042   -0.5809   0.1982   0.10954 -0.00243    -1.74 cor  -25.27
  f    0.3823   0.0612   -0.0064   0.0004  -0.00082  0.00001   -0.00
 sum  23.4799   6.0873   -0.6653   0.2030   0.11007 -0.00247     8.53 v+c  -16.74
 E_band         3.48025171 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.8112   9.0000             0.0639           -0.00137
 E_band         4.89180749 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991704608039381     
 <SCF>:   QEL    21.913902087079070     
 <SCF>:   QEL    23.007089068364873     
 <SCF>:   QEL    24.087304237121096     
 <SCF>:   QEL    12.991704608061628     
 <SCF>:   QEL    21.913902087178247     
 <SCF>:   QEL    23.007089068485829     
 <SCF>:   QEL    24.087304235669862     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99170  -0.00830  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00709   0.00709   0.00000    1   0.00000  -0.00000
       4   721  24  24.08730   0.08730  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99170  -0.00830  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610   0.00000    2  -0.00000   0.00000
       7   721  23  23.00709   0.00709   0.00000    2  -0.00000   0.00000
       8   721  24  24.08730   0.08730  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29801273

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750613
 *******************************************************************************

     rms-error for type  1:  V =  3.7229D-04     B =  5.0445D-04
     rms-error for type  2:  V =  4.5284D-04     B =  4.2840D-04
     rms-error for type  3:  V =  2.2683D-03     B =  2.9110D-04
     rms-error for type  4:  V =  1.3374D-03     B =  8.4550D-03
     rms-error for type  5:  V =  3.7229D-04     B =  5.0445D-04
     rms-error for type  6:  V =  4.5284D-04     B =  4.2840D-04
     rms-error for type  7:  V =  2.2683D-03     B =  2.9110D-04
     rms-error for type  8:  V =  1.3374D-03     B =  8.4550D-03
     iter.  21     average:  V =  2.2683D-03     B =  8.4550D-03

     execution time for last iteration        11.080 sec


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


 *******************************************************************************
  21 ERR 0.227E-02 0.846E-02 EF  0.69789 -0.00000 D  33.811 M   0.0639  -0.0014
     ETOT      -3090.29801273    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.649

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397245     2     2    core     -
          Al     1  13   2  s  1/2      -6.758270     2     4    core     -
          Al     1  13   2  p  1/2      -4.001422
          Al     1  13   2  p  3/2      -3.969085     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635111     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147443     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703094
          Ti     2  22   2  p  3/2     -31.280105     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382371     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697665
          Ti     2  22   3  p  3/2      -1.649486     6    18    core     -

          V      3  23   1  s  1/2    -392.042138     2     2    core     -
          V      3  23   2  s  1/2     -42.998580     2     4    core     -
          V      3  23   2  p  1/2     -36.122794
          V      3  23   2  p  3/2     -35.602511     6    10    core     -
          V      3  23   3  s  1/2      -3.944248     2    12    core     -
          V      3  23   3  p  1/2      -2.087543
          V      3  23   3  p  3/2      -2.026052     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209075     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055260     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743340
          Cr     4  24   2  p  3/2     -40.109758     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495480     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464909
          Cr     4  24   3  p  3/2      -2.388170     6    18    core     -

          Al     5  13   1  s  1/2    -109.397245     2     2    core     -
          Al     5  13   2  s  1/2      -6.758270     2     4    core     -
          Al     5  13   2  p  1/2      -4.001422
          Al     5  13   2  p  3/2      -3.969085     6    10    core     -

          Ti     6  22   1  s  1/2    -355.635111     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147443     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703094
          Ti     6  22   2  p  3/2     -31.280105     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382371     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697665
          Ti     6  22   3  p  3/2      -1.649486     6    18    core     -

          V      7  23   1  s  1/2    -392.042138     2     2    core     -
          V      7  23   2  s  1/2     -42.998580     2     4    core     -
          V      7  23   2  p  1/2     -36.122794
          V      7  23   2  p  3/2     -35.602511     6    10    core     -
          V      7  23   3  s  1/2      -3.944248     2    12    core     -
          V      7  23   3  p  1/2      -2.087543
          V      7  23   3  p  3/2      -2.026052     6    18    core     -

          Cr     8  24   1  s  1/2    -430.209075     2     2    core     -
          Cr     8  24   2  s  1/2     -48.055260     2     4    core     -
          Cr     8  24   2  p  1/2     -40.743340
          Cr     8  24   2  p  3/2     -40.109758     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495480     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464909
          Cr     8  24   3  p  3/2      -2.388170     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39727977      -345272.826    -0.997
   1   1s1/2  1/2  -1   2    -109.39721070       345272.943     0.997
                                                      0.117    -0.000

   1   2s1/2 -1/2  -1  12      -6.75831109       -23343.513    -1.000
   1   2s1/2  1/2  -1   3      -6.75822938        23343.505     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96913504        -3545.387    -1.000
   1   2p3/2 -1/2  -2   4      -3.96910187        -1184.848    -0.330
   1   2p1/2 -1/2   1   5      -4.00140602        -6004.686     0.330
   1   2p3/2  1/2  -2   3      -3.96906876         1178.774     0.336
   1   2p1/2  1/2   1   3      -4.00143911         6010.747    -0.336
   1   2p3/2  3/2  -2   3      -3.96903571         3545.400     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    -355.63511520     -1761353.712    -0.992
   2   1s1/2  1/2  -1   2    -355.63510603      1761353.710     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14764308      -154126.744    -0.999
   2   2s1/2  1/2  -1   3     -38.14724356       154128.884     0.999
                                                      2.140    -0.000

   2   2p3/2 -3/2  -2  10     -31.28026384       -25845.665    -0.998
   2   2p3/2 -1/2  -2   3     -31.28015795        -8620.705    -0.332
   2   2p1/2 -1/2   1   5     -31.70304224       -45061.776     0.331
   2   2p3/2  1/2  -2   3     -31.28005211         8609.872     0.333
   2   2p1/2  1/2   1   3     -31.70314604        45072.240    -0.333
   2   2p3/2  3/2  -2   3     -31.27994633        25846.030     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38295908       -21238.641    -1.000
   2   3s1/2  1/2  -1   3      -3.38178354        21238.426     1.000
                                                     -0.215     0.000

   2   3p3/2 -3/2  -2  14      -1.65006891        -2970.422    -1.000
   2   3p3/2 -1/2  -2   4      -1.64967367        -1011.039    -0.311
   2   3p1/2 -1/2   1   5      -1.69747680        -5173.042     0.311
   2   3p3/2  1/2  -2   3      -1.64928486          970.644     0.355
   2   3p1/2  1/2   1   3      -1.69786604         5213.485    -0.354
   2   3p3/2  3/2  -2   3      -1.64890219         2970.363     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.908
                                      (S)             1.923
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000881

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04214774     -2023732.325    -0.991
   3   1s1/2  1/2  -1   2    -392.04212769      2023732.480     0.991
                                                      0.154    -0.000

   3   2s1/2 -1/2  -1   7     -42.99917499      -180152.922    -0.998
   3   2s1/2  1/2  -1   3     -42.99798439       180159.391     0.998
                                                      6.469    -0.000

   3   2p3/2 -3/2  -2   9     -35.60298191       -30275.091    -0.998
   3   2p3/2 -1/2  -2   3     -35.60266771       -10107.224    -0.331
   3   2p1/2 -1/2   1   5     -36.12264110       -52997.885     0.330
   3   2p3/2  1/2  -2   3     -35.60235388        10076.616     0.334
   3   2p1/2  1/2   1   3     -36.12294852        53027.383    -0.333
   3   2p3/2  3/2  -2   3     -35.60204042        30276.187     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94579583       -25400.808    -1.000
   3   3s1/2  1/2  -1   3      -3.94270007        25398.888     1.000
                                                     -1.920     0.000

   3   3p3/2 -3/2  -2  14      -2.02756995        -3602.384    -1.000
   3   3p3/2 -1/2  -2   4      -2.02652401        -1254.344    -0.288
   3   3p1/2 -1/2   1   5      -2.08706935        -6273.255     0.288
   3   3p3/2  1/2  -2   4      -2.02551310         1154.285     0.376
   3   3p1/2  1/2   1   4      -2.08808307         6373.747    -0.376
   3   3p3/2  3/2  -2   3      -2.02453392         3601.940     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.678
                                      (S)             4.703
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000877

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20906906     -2312159.749    -0.990
   4   1s1/2  1/2  -1   2    -430.20908026      2312158.513     0.990
                                                     -1.236     0.000

   4   2s1/2 -1/2  -1   7     -48.05141993      -209127.979    -0.998
   4   2s1/2  1/2  -1   3     -48.05910058       209084.977     0.998
                                                    -43.002     0.000

   4   2p3/2 -3/2  -2   9     -40.10675508       -35189.617    -0.998
   4   2p3/2 -1/2  -2   4     -40.10874512       -11636.733    -0.341
   4   2p1/2 -1/2   1   5     -40.74433182       -61970.398     0.340
   4   2p3/2  1/2  -2   3     -40.11074740        11823.191     0.324
   4   2p1/2  1/2   1   3     -40.74237418        61791.309    -0.323
   4   2p3/2  3/2  -2   3     -40.11276215        35182.358     0.998
                                                      0.110     0.000

   4   3s1/2 -1/2  -1  11      -4.48648521       -29934.596    -1.000
   4   3s1/2  1/2  -1   3      -4.50447582        29953.778     1.000
                                                     19.181    -0.000

   4   3p3/2 -3/2  -2  14      -2.37943772        -4283.549    -1.000
   4   3p3/2 -1/2  -2   4      -2.38444338        -1237.590    -0.511
   4   3p1/2 -1/2   1   5      -2.46865041        -7757.650     0.511
   4   3p3/2  1/2  -2   4      -2.39013430         1797.311     0.111
   4   3p1/2  1/2   1   4      -2.46293192         7193.600    -0.111
   4   3p3/2  3/2  -2   3      -2.39690387         4287.880     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -24.946
                                      (S)           -25.057
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001794

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39727977      -345272.826    -0.997
   5   1s1/2  1/2  -1   2    -109.39721070       345272.943     0.997
                                                      0.117    -0.000

   5   2s1/2 -1/2  -1  12      -6.75831109       -23343.513    -1.000
   5   2s1/2  1/2  -1   3      -6.75822938        23343.505     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.96913504        -3545.387    -1.000
   5   2p3/2 -1/2  -2   4      -3.96910187        -1184.848    -0.330
   5   2p1/2 -1/2   1   5      -4.00140602        -6004.686     0.330
   5   2p3/2  1/2  -2   3      -3.96906876         1178.774     0.336
   5   2p1/2  1/2   1   3      -4.00143911         6010.747    -0.336
   5   2p3/2  3/2  -2   3      -3.96903571         3545.400     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:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63511520     -1761353.712    -0.992
   6   1s1/2  1/2  -1   2    -355.63510603      1761353.710     0.992
                                                     -0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.14764308      -154126.744    -0.999
   6   2s1/2  1/2  -1   3     -38.14724356       154128.884     0.999
                                                      2.140    -0.000

   6   2p3/2 -3/2  -2  10     -31.28026384       -25845.665    -0.998
   6   2p3/2 -1/2  -2   3     -31.28015795        -8620.705    -0.332
   6   2p1/2 -1/2   1   5     -31.70304224       -45061.776     0.331
   6   2p3/2  1/2  -2   3     -31.28005211         8609.872     0.333
   6   2p1/2  1/2   1   3     -31.70314604        45072.240    -0.333
   6   2p3/2  3/2  -2   3     -31.27994633        25846.030     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38295908       -21238.641    -1.000
   6   3s1/2  1/2  -1   3      -3.38178354        21238.426     1.000
                                                     -0.215     0.000

   6   3p3/2 -3/2  -2  14      -1.65006891        -2970.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.64967367        -1011.039    -0.311
   6   3p1/2 -1/2   1   5      -1.69747680        -5173.042     0.311
   6   3p3/2  1/2  -2   3      -1.64928486          970.644     0.355
   6   3p1/2  1/2   1   3      -1.69786604         5213.485    -0.354
   6   3p3/2  3/2  -2   3      -1.64890219         2970.363     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.908
                                      (S)             1.923
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000881

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04214774     -2023732.325    -0.991
   7   1s1/2  1/2  -1   2    -392.04212769      2023732.480     0.991
                                                      0.154    -0.000

   7   2s1/2 -1/2  -1   7     -42.99917499      -180152.922    -0.998
   7   2s1/2  1/2  -1   3     -42.99798439       180159.391     0.998
                                                      6.469    -0.000

   7   2p3/2 -3/2  -2   9     -35.60298191       -30275.091    -0.998
   7   2p3/2 -1/2  -2   3     -35.60266771       -10107.224    -0.331
   7   2p1/2 -1/2   1   5     -36.12264110       -52997.885     0.330
   7   2p3/2  1/2  -2   3     -35.60235388        10076.616     0.334
   7   2p1/2  1/2   1   3     -36.12294852        53027.383    -0.333
   7   2p3/2  3/2  -2   3     -35.60204042        30276.187     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94579583       -25400.808    -1.000
   7   3s1/2  1/2  -1   3      -3.94270007        25398.888     1.000
                                                     -1.920     0.000

   7   3p3/2 -3/2  -2  14      -2.02756995        -3602.384    -1.000
   7   3p3/2 -1/2  -2   4      -2.02652401        -1254.344    -0.288
   7   3p1/2 -1/2   1   5      -2.08706935        -6273.255     0.288
   7   3p3/2  1/2  -2   4      -2.02551310         1154.285     0.376
   7   3p1/2  1/2   1   4      -2.08808307         6373.747    -0.376
   7   3p3/2  3/2  -2   3      -2.02453392         3601.940     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.678
                                      (S)             4.703
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000877

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.20906906     -2312159.749    -0.990
   8   1s1/2  1/2  -1   2    -430.20908026      2312158.513     0.990
                                                     -1.236     0.000

   8   2s1/2 -1/2  -1   7     -48.05141993      -209127.979    -0.998
   8   2s1/2  1/2  -1   3     -48.05910058       209084.977     0.998
                                                    -43.002     0.000

   8   2p3/2 -3/2  -2   9     -40.10675508       -35189.617    -0.998
   8   2p3/2 -1/2  -2   4     -40.10874512       -11636.733    -0.341
   8   2p1/2 -1/2   1   5     -40.74433182       -61970.398     0.340
   8   2p3/2  1/2  -2   3     -40.11074740        11823.191     0.324
   8   2p1/2  1/2   1   3     -40.74237418        61791.309    -0.323
   8   2p3/2  3/2  -2   3     -40.11276215        35182.358     0.998
                                                      0.110     0.000

   8   3s1/2 -1/2  -1  11      -4.48648521       -29934.596    -1.000
   8   3s1/2  1/2  -1   3      -4.50447582        29953.778     1.000
                                                     19.181    -0.000

   8   3p3/2 -3/2  -2  14      -2.37943772        -4283.549    -1.000
   8   3p3/2 -1/2  -2   4      -2.38444338        -1237.590    -0.511
   8   3p1/2 -1/2   1   5      -2.46865041        -7757.650     0.511
   8   3p3/2  1/2  -2   4      -2.39013430         1797.311     0.111
   8   3p1/2  1/2   1   4      -2.46293192         7193.600    -0.111
   8   3p3/2  3/2  -2   3      -2.39690387         4287.880     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -24.946
                                      (S)           -25.057
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001794


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319232753
                  INT       -0.0319232753     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002052566
                  INT       -0.0002052566     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001850
                  INT       -0.0000001850     RAT   1.0000000003
 IT   2  charge   DNS       -0.0407887768
                  INT       -0.0407887768     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009983792
                  INT       -0.0009983792     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001011043
                  INT       -0.0001011043     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225821520
                  INT       -0.0225821520     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024870080
                  INT       -0.0024870080     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000299065
                  INT       -0.0000299065     RAT   1.0000000000
 IT   4  charge   DNS       -0.0014977163
                  INT       -0.0014977163     RAT   1.0000000000
 IT   4  spin     DNS        0.0019728838
                  INT        0.0019728838     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000625917
                  INT       -0.0000625917     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319232753
                  INT       -0.0319232753     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002052566
                  INT       -0.0002052566     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001850
                  INT       -0.0000001850     RAT   1.0000000002
 IT   6  charge   DNS       -0.0407887768
                  INT       -0.0407887768     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009983792
                  INT       -0.0009983792     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001011043
                  INT       -0.0001011043     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225821520
                  INT       -0.0225821520     RAT   1.0000000000
 IT   7  spin     DNS       -0.0024870080
                  INT       -0.0024870080     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000299065
                  INT       -0.0000299065     RAT   1.0000000000
 IT   8  charge   DNS       -0.0014977162
                  INT       -0.0014977162     RAT   1.0000000000
 IT   8  spin     DNS        0.0019728838
                  INT        0.0019728838     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000625917
                  INT       -0.0000625917     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000116906
 <SCF>:     TOTDOSEF    33.8112651834  TOTDOSEFX   33.8112651834

 <CHRDNS>:  TOTNOS       9.0000116906  DQ           0.0000116906
 <CHRDNS>:  TOTDOS      33.8112651834  TOTDOSX     33.8112651834


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001169 els.
 E_F CORRECTION     -0.00000035
 NEW FERMI ENERGY    0.69789067


  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    0.2038   1.0477    0.0018  -0.0010  -0.00000  0.00000    -2.65 s      0.11
  p    1.7493   1.5396   -0.0185  -0.0040   0.00077  0.00001     0.02 ns     0.00
  d    1.8485   0.3437   -0.0169   0.0009  -0.00380 -0.00007    -0.01 cor    0.11
  f    0.3859   0.0607   -0.0069   0.0003  -0.00087  0.00000   -0.00
 sum   4.1875   2.9917   -0.0406  -0.0038  -0.00390 -0.00006    -2.65 v+c   -2.54
 E_band         1.28072020 [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    0.2328   0.5593   -0.0008  -0.0011   0.00000  0.00000    -5.50 s      1.92
  p    2.6954   0.6911   -0.0768  -0.0008   0.00112 -0.00003    -0.02 ns    -0.01
  d   14.8622   2.5962   -0.2324  -0.0183   0.01433 -0.00044    -0.04 cor    1.91
  f    0.4145   0.0673   -0.0074   0.0003  -0.00088  0.00000   -0.00
 sum  18.2049   3.9139   -0.3174  -0.0199   0.01457 -0.00046    -5.56 v+c   -3.66
 E_band         2.18738222 [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    0.2297   0.6010   -0.0004  -0.0015   0.00000  0.00000    -7.38 s      4.70
  p    2.5612   0.7540   -0.0695  -0.0018   0.00115 -0.00002     0.00 ns    -0.02
  d   18.5625   3.5879   -0.1216  -0.0479   0.01531  0.00028     0.23 cor    4.68
  f    0.3980   0.0641   -0.0072   0.0003  -0.00085  0.00000   -0.00
 sum  21.7513   5.0070   -0.1987  -0.0508   0.01560  0.00027    -7.15 v+c   -2.47
 E_band         2.83524736 [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    0.2321   0.6318   -0.0011   0.0016   0.00000 -0.00000    10.24 s    -25.06
  p    2.5280   0.7902   -0.0758   0.0028   0.00133 -0.00005    -0.09 ns     0.11
  d   20.3365   4.6042   -0.5727   0.1956   0.10818 -0.00239    -1.72 cor  -24.95
  f    0.3823   0.0612   -0.0063   0.0004  -0.00081  0.00001   -0.00
 sum  23.4789   6.0874   -0.6558   0.2004   0.10870 -0.00244     8.43 v+c  -16.52
 E_band         3.48029664 [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    0.2038   1.0477    0.0018  -0.0010  -0.00000  0.00000    -2.65 s      0.11
  p    1.7493   1.5396   -0.0185  -0.0040   0.00077  0.00001     0.02 ns     0.00
  d    1.8485   0.3437   -0.0169   0.0009  -0.00380 -0.00007    -0.01 cor    0.11
  f    0.3859   0.0607   -0.0069   0.0003  -0.00087  0.00000   -0.00
 sum   4.1875   2.9917   -0.0406  -0.0038  -0.00390 -0.00006    -2.65 v+c   -2.54
 E_band         1.28072020 [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    0.2328   0.5593   -0.0008  -0.0011   0.00000  0.00000    -5.50 s      1.92
  p    2.6954   0.6911   -0.0768  -0.0008   0.00112 -0.00003    -0.02 ns    -0.01
  d   14.8622   2.5962   -0.2324  -0.0183   0.01433 -0.00044    -0.04 cor    1.91
  f    0.4145   0.0673   -0.0074   0.0003  -0.00088  0.00000   -0.00
 sum  18.2049   3.9139   -0.3174  -0.0199   0.01457 -0.00046    -5.56 v+c   -3.66
 E_band         2.18738222 [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    0.2297   0.6010   -0.0004  -0.0015   0.00000  0.00000    -7.38 s      4.70
  p    2.5612   0.7540   -0.0695  -0.0018   0.00115 -0.00002     0.00 ns    -0.02
  d   18.5625   3.5879   -0.1216  -0.0479   0.01531  0.00028     0.23 cor    4.68
  f    0.3980   0.0641   -0.0072   0.0003  -0.00085  0.00000   -0.00
 sum  21.7513   5.0070   -0.1987  -0.0508   0.01560  0.00027    -7.15 v+c   -2.47
 E_band         2.83524736 [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    0.2321   0.6318   -0.0011   0.0016   0.00000 -0.00000    10.24 s    -25.06
  p    2.5280   0.7902   -0.0758   0.0028   0.00133 -0.00005    -0.09 ns     0.11
  d   20.3365   4.6042   -0.5727   0.1956   0.10818 -0.00239    -1.72 cor  -24.95
  f    0.3823   0.0612   -0.0063   0.0004  -0.00081  0.00001   -0.00
 sum  23.4789   6.0874   -0.6558   0.2004   0.10870 -0.00244     8.43 v+c  -16.52
 E_band         3.48029664 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.8113   9.0000             0.0629           -0.00134
 E_band         4.89182321 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991696727660072     
 <SCF>:   QEL    21.913894193191588     
 <SCF>:   QEL    23.007045941633045     
 <SCF>:   QEL    24.087363136158434     
 <SCF>:   QEL    12.991696727610028     
 <SCF>:   QEL    21.913894192968545     
 <SCF>:   QEL    23.007045941362197     
 <SCF>:   QEL    24.087363139416091     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99170  -0.00830   0.00000    1  -0.00000   0.00000
       2   721  22  21.91389  -0.08611   0.00000    1  -0.00000   0.00000
       3   721  23  23.00705   0.00705   0.00000    1  -0.00000   0.00000
       4   721  24  24.08736   0.08736  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99170  -0.00830   0.00000    2   0.00000  -0.00000
       6   721  22  21.91389  -0.08611  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00705   0.00705  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08736   0.08736   0.00000    2   0.00000  -0.00000

     total energy       -3090.29801468

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750613
 *******************************************************************************

     rms-error for type  1:  V =  3.5387D-04     B =  4.9369D-04
     rms-error for type  2:  V =  6.6190D-04     B =  4.2072D-04
     rms-error for type  3:  V =  1.5836D-03     B =  2.6911D-04
     rms-error for type  4:  V =  6.9657D-04     B =  8.3332D-03
     rms-error for type  5:  V =  3.5388D-04     B =  4.9369D-04
     rms-error for type  6:  V =  6.6190D-04     B =  4.2072D-04
     rms-error for type  7:  V =  1.5836D-03     B =  2.6911D-04
     rms-error for type  8:  V =  6.9657D-04     B =  8.3332D-03
     iter.  22     average:  V =  1.5836D-03     B =  8.3332D-03

     execution time for last iteration        11.092 sec


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


 *******************************************************************************
  22 ERR 0.158E-02 0.833E-02 EF  0.69789 -0.00000 D  33.811 M   0.0629  -0.0013
     ETOT      -3090.29801468    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.649

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397361     2     2    core     -
          Al     1  13   2  s  1/2      -6.758324     2     4    core     -
          Al     1  13   2  p  1/2      -4.001473
          Al     1  13   2  p  3/2      -3.969136     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635510     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147577     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703259
          Ti     2  22   2  p  3/2     -31.280267     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382371     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697667
          Ti     2  22   3  p  3/2      -1.649487     6    18    core     -

          V      3  23   1  s  1/2    -392.042710     2     2    core     -
          V      3  23   2  s  1/2     -42.998837     2     4    core     -
          V      3  23   2  p  1/2     -36.123090
          V      3  23   2  p  3/2     -35.602804     6    10    core     -
          V      3  23   3  s  1/2      -3.944269     2    12    core     -
          V      3  23   3  p  1/2      -2.087562
          V      3  23   3  p  3/2      -2.026070     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209984     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055630     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743779
          Cr     4  24   2  p  3/2     -40.110192     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495503     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464933
          Cr     4  24   3  p  3/2      -2.388194     6    18    core     -

          Al     5  13   1  s  1/2    -109.397361     2     2    core     -
          Al     5  13   2  s  1/2      -6.758324     2     4    core     -
          Al     5  13   2  p  1/2      -4.001473
          Al     5  13   2  p  3/2      -3.969136     6    10    core     -

          Ti     6  22   1  s  1/2    -355.635510     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147577     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703259
          Ti     6  22   2  p  3/2     -31.280267     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382371     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697667
          Ti     6  22   3  p  3/2      -1.649487     6    18    core     -

          V      7  23   1  s  1/2    -392.042710     2     2    core     -
          V      7  23   2  s  1/2     -42.998837     2     4    core     -
          V      7  23   2  p  1/2     -36.123090
          V      7  23   2  p  3/2     -35.602804     6    10    core     -
          V      7  23   3  s  1/2      -3.944269     2    12    core     -
          V      7  23   3  p  1/2      -2.087562
          V      7  23   3  p  3/2      -2.026070     6    18    core     -

          Cr     8  24   1  s  1/2    -430.209984     2     2    core     -
          Cr     8  24   2  s  1/2     -48.055630     2     4    core     -
          Cr     8  24   2  p  1/2     -40.743779
          Cr     8  24   2  p  3/2     -40.110192     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495503     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464933
          Cr     8  24   3  p  3/2      -2.388194     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39739244      -345273.003    -0.997
   1   1s1/2  1/2  -1   2    -109.39733004       345273.111     0.997
                                                      0.108    -0.000

   1   2s1/2 -1/2  -1  12      -6.75836097       -23343.498    -1.000
   1   2s1/2  1/2  -1   3      -6.75828701        23343.492     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96918057        -3545.390    -1.000
   1   2p3/2 -1/2  -2   4      -3.96915050        -1184.563    -0.331
   1   2p1/2 -1/2   1   5      -4.00145775        -6004.975     0.331
   1   2p3/2  1/2  -2   3      -3.96912048         1179.056     0.336
   1   2p1/2  1/2   1   3      -4.00148775         6010.470    -0.335
   1   2p3/2  3/2  -2   3      -3.96909052         3545.402     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.102
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63551396     -1761354.097    -0.992
   2   1s1/2  1/2  -1   2    -355.63550515      1761354.102     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.14777101      -154127.275    -0.999
   2   2s1/2  1/2  -1   3     -38.14738390       154129.351     0.999
                                                      2.076    -0.000

   2   2p3/2 -3/2  -2  10     -31.28042133       -25845.784    -0.998
   2   2p3/2 -1/2  -2   3     -31.28031868        -8620.577    -0.332
   2   2p1/2 -1/2   1   5     -31.70320825       -45062.133     0.331
   2   2p3/2  1/2  -2   3     -31.28021608         8610.075     0.333
   2   2p1/2  1/2   1   3     -31.70330888        45072.278    -0.333
   2   2p3/2  3/2  -2   3     -31.28011352        25846.138     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38294190       -21238.648    -1.000
   2   3s1/2  1/2  -1   3      -3.38180101        21238.441     1.000
                                                     -0.207     0.000

   2   3p3/2 -3/2  -2  14      -1.65005343        -2970.423    -1.000
   2   3p3/2 -1/2  -2   4      -1.64966989        -1010.410    -0.312
   2   3p1/2 -1/2   1   5      -1.69748370        -5173.678     0.312
   2   3p3/2  1/2  -2   3      -1.64929241          971.193     0.354
   2   3p1/2  1/2   1   3      -1.69786159         5212.940    -0.354
   2   3p3/2  3/2  -2   3      -1.64892071         2970.367     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.860
                                      (S)             1.874
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000866

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04271968     -2023732.790    -0.991
   3   1s1/2  1/2  -1   2    -392.04270127      2023732.948     0.991
                                                      0.158    -0.000

   3   2s1/2 -1/2  -1   7     -42.99943529      -180153.575    -0.998
   3   2s1/2  1/2  -1   3     -42.99823799       180160.094     0.998
                                                      6.519    -0.000

   3   2p3/2 -3/2  -2   9     -35.60327708       -30275.236    -0.998
   3   2p3/2 -1/2  -2   3     -35.60296128       -10107.352    -0.331
   3   2p1/2 -1/2   1   5     -36.12293595       -52998.070     0.330
   3   2p3/2  1/2  -2   3     -35.60264584        10076.588     0.334
   3   2p1/2  1/2   1   3     -36.12324493        53027.716    -0.333
   3   2p3/2  3/2  -2   3     -35.60233079        30276.340     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94582604       -25401.039    -1.000
   3   3s1/2  1/2  -1   3      -3.94271223        25399.088     1.000
                                                     -1.952     0.000

   3   3p3/2 -3/2  -2  14      -2.02759679        -3602.431    -1.000
   3   3p3/2 -1/2  -2   4      -2.02654477        -1254.682    -0.288
   3   3p1/2 -1/2   1   5      -2.08708595        -6273.006     0.288
   3   3p3/2  1/2  -2   4      -2.02552818         1154.058     0.376
   3   3p1/2  1/2   1   4      -2.08810540         6374.070    -0.376
   3   3p3/2  3/2  -2   3      -2.02454367         3601.981     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.701
                                      (S)             4.726
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000882

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20997915     -2312160.457    -0.990
   4   1s1/2  1/2  -1   2    -430.20998866      2312159.337     0.990
                                                     -1.120     0.000

   4   2s1/2 -1/2  -1   7     -48.05213883      -209127.225    -0.998
   4   2s1/2  1/2  -1   3     -48.05912084       209088.123     0.998
                                                    -39.101     0.000

   4   2p3/2 -3/2  -2   9     -40.10746217       -35189.554    -0.998
   4   2p3/2 -1/2  -2   4     -40.10927207       -11645.083    -0.340
   4   2p1/2 -1/2   1   5     -40.74467959       -61962.935     0.339
   4   2p3/2  1/2  -2   3     -40.11109210        11814.567     0.325
   4   2p1/2  1/2   1   3     -40.74290016        61800.151    -0.324
   4   2p3/2  3/2  -2   3     -40.11292242        35182.953     0.998
                                                      0.100     0.000

   4   3s1/2 -1/2  -1  11      -4.48732968       -29935.623    -1.000
   4   3s1/2  1/2  -1   3      -4.50367743        29953.136     1.000
                                                     17.513    -0.000

   4   3p3/2 -3/2  -2  14      -2.38026011        -4283.777    -1.000
   4   3p3/2 -1/2  -2   4      -2.38487027        -1248.827    -0.497
   4   3p1/2 -1/2   1   5      -2.46827025        -7746.308     0.497
   4   3p3/2  1/2  -2   4      -2.39006096         1755.789     0.133
   4   3p1/2  1/2   1   4      -2.46305440         7235.393    -0.132
   4   3p3/2  3/2  -2   3      -2.39612863         4287.731     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.608
                                      (S)           -22.709
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001631

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39739244      -345273.003    -0.997
   5   1s1/2  1/2  -1   2    -109.39733004       345273.111     0.997
                                                      0.108    -0.000

   5   2s1/2 -1/2  -1  12      -6.75836097       -23343.498    -1.000
   5   2s1/2  1/2  -1   3      -6.75828701        23343.492     1.000
                                                     -0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.96918057        -3545.390    -1.000
   5   2p3/2 -1/2  -2   4      -3.96915050        -1184.563    -0.331
   5   2p1/2 -1/2   1   5      -4.00145775        -6004.975     0.331
   5   2p3/2  1/2  -2   3      -3.96912048         1179.056     0.336
   5   2p1/2  1/2   1   3      -4.00148775         6010.470    -0.335
   5   2p3/2  3/2  -2   3      -3.96909052         3545.402     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63551396     -1761354.097    -0.992
   6   1s1/2  1/2  -1   2    -355.63550515      1761354.102     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.14777101      -154127.275    -0.999
   6   2s1/2  1/2  -1   3     -38.14738390       154129.351     0.999
                                                      2.076    -0.000

   6   2p3/2 -3/2  -2  10     -31.28042133       -25845.784    -0.998
   6   2p3/2 -1/2  -2   3     -31.28031868        -8620.577    -0.332
   6   2p1/2 -1/2   1   5     -31.70320825       -45062.133     0.331
   6   2p3/2  1/2  -2   3     -31.28021608         8610.075     0.333
   6   2p1/2  1/2   1   3     -31.70330888        45072.278    -0.333
   6   2p3/2  3/2  -2   3     -31.28011352        25846.138     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38294190       -21238.648    -1.000
   6   3s1/2  1/2  -1   3      -3.38180101        21238.441     1.000
                                                     -0.207     0.000

   6   3p3/2 -3/2  -2  14      -1.65005343        -2970.423    -1.000
   6   3p3/2 -1/2  -2   4      -1.64966989        -1010.410    -0.312
   6   3p1/2 -1/2   1   5      -1.69748370        -5173.678     0.312
   6   3p3/2  1/2  -2   3      -1.64929241          971.193     0.354
   6   3p1/2  1/2   1   3      -1.69786159         5212.940    -0.354
   6   3p3/2  3/2  -2   3      -1.64892071         2970.367     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.860
                                      (S)             1.874
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000866

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04271968     -2023732.790    -0.991
   7   1s1/2  1/2  -1   2    -392.04270127      2023732.948     0.991
                                                      0.158    -0.000

   7   2s1/2 -1/2  -1   7     -42.99943529      -180153.575    -0.998
   7   2s1/2  1/2  -1   3     -42.99823799       180160.094     0.998
                                                      6.519    -0.000

   7   2p3/2 -3/2  -2   9     -35.60327708       -30275.236    -0.998
   7   2p3/2 -1/2  -2   3     -35.60296128       -10107.352    -0.331
   7   2p1/2 -1/2   1   5     -36.12293595       -52998.070     0.330
   7   2p3/2  1/2  -2   3     -35.60264584        10076.588     0.334
   7   2p1/2  1/2   1   3     -36.12324493        53027.716    -0.333
   7   2p3/2  3/2  -2   3     -35.60233079        30276.340     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94582604       -25401.039    -1.000
   7   3s1/2  1/2  -1   3      -3.94271223        25399.088     1.000
                                                     -1.952     0.000

   7   3p3/2 -3/2  -2  14      -2.02759679        -3602.431    -1.000
   7   3p3/2 -1/2  -2   4      -2.02654477        -1254.682    -0.288
   7   3p1/2 -1/2   1   5      -2.08708595        -6273.006     0.288
   7   3p3/2  1/2  -2   4      -2.02552818         1154.058     0.376
   7   3p1/2  1/2   1   4      -2.08810540         6374.070    -0.376
   7   3p3/2  3/2  -2   3      -2.02454367         3601.981     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.701
                                      (S)             4.726
  *********************************************************


          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    -430.20997915     -2312160.457    -0.990
   8   1s1/2  1/2  -1   2    -430.20998866      2312159.337     0.990
                                                     -1.120     0.000

   8   2s1/2 -1/2  -1   7     -48.05213883      -209127.225    -0.998
   8   2s1/2  1/2  -1   3     -48.05912084       209088.123     0.998
                                                    -39.101     0.000

   8   2p3/2 -3/2  -2   9     -40.10746217       -35189.554    -0.998
   8   2p3/2 -1/2  -2   4     -40.10927207       -11645.083    -0.340
   8   2p1/2 -1/2   1   5     -40.74467959       -61962.935     0.339
   8   2p3/2  1/2  -2   3     -40.11109210        11814.567     0.325
   8   2p1/2  1/2   1   3     -40.74290016        61800.151    -0.324
   8   2p3/2  3/2  -2   3     -40.11292242        35182.953     0.998
                                                      0.100     0.000

   8   3s1/2 -1/2  -1  11      -4.48732968       -29935.623    -1.000
   8   3s1/2  1/2  -1   3      -4.50367743        29953.136     1.000
                                                     17.513    -0.000

   8   3p3/2 -3/2  -2  14      -2.38026011        -4283.777    -1.000
   8   3p3/2 -1/2  -2   4      -2.38487027        -1248.827    -0.497
   8   3p1/2 -1/2   1   5      -2.46827025        -7746.308     0.497
   8   3p3/2  1/2  -2   4      -2.39006096         1755.789     0.133
   8   3p1/2  1/2   1   4      -2.46305440         7235.393    -0.132
   8   3p3/2  3/2  -2   3      -2.39612863         4287.731     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.608
                                      (S)           -22.709
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001631


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319211818
                  INT       -0.0319211818     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001857754
                  INT       -0.0001857754     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000004409
                  INT       -0.0000004409     RAT   0.9999999999
 IT   2  charge   DNS       -0.0407711471
                  INT       -0.0407711471     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009338849
                  INT       -0.0009338849     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000898654
                  INT       -0.0000898654     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225697001
                  INT       -0.0225697001     RAT   1.0000000000
 IT   3  spin     DNS       -0.0023241002
                  INT       -0.0023241002     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000223285
                  INT       -0.0000223285     RAT   1.0000000000
 IT   4  charge   DNS       -0.0014424853
                  INT       -0.0014424853     RAT   1.0000000000
 IT   4  spin     DNS        0.0018186203
                  INT        0.0018186203     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000554093
                  INT       -0.0000554093     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319211818
                  INT       -0.0319211818     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001857754
                  INT       -0.0001857754     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000004409
                  INT       -0.0000004409     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407711471
                  INT       -0.0407711471     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009338849
                  INT       -0.0009338849     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000898654
                  INT       -0.0000898654     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225697001
                  INT       -0.0225697001     RAT   1.0000000000
 IT   7  spin     DNS       -0.0023241002
                  INT       -0.0023241002     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000223285
                  INT       -0.0000223285     RAT   1.0000000000
 IT   8  charge   DNS       -0.0014424856
                  INT       -0.0014424856     RAT   1.0000000000
 IT   8  spin     DNS        0.0018186203
                  INT        0.0018186203     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000554093
                  INT       -0.0000554093     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002912736
 <SCF>:     TOTDOSEF    33.8045551476  TOTDOSEFX   33.8045551476

 <CHRDNS>:  TOTNOS       9.0002912736  DQ           0.0002912736
 <CHRDNS>:  TOTDOS      33.8045551476  TOTDOSX     33.8045551476


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00029127 els.
 E_F CORRECTION     -0.00000862
 NEW FERMI ENERGY    0.69788205


  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    0.2037   1.0477    0.0017  -0.0009  -0.00000  0.00000    -2.33 s      0.10
  p    1.7489   1.5396   -0.0154  -0.0036   0.00069  0.00001     0.02 ns     0.00
  d    1.8485   0.3437   -0.0153   0.0008  -0.00342 -0.00006    -0.01 cor    0.10
  f    0.3858   0.0607   -0.0062   0.0003  -0.00079  0.00000   -0.00
 sum   4.1870   2.9917   -0.0352  -0.0035  -0.00352 -0.00005    -2.32 v+c   -2.22
 E_band         1.28071096 [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    0.2327   0.5593   -0.0006  -0.0010   0.00000  0.00000    -5.03 s      1.87
  p    2.6951   0.6912   -0.0679  -0.0009   0.00102 -0.00002    -0.02 ns    -0.01
  d   14.8607   2.5962   -0.2059  -0.0172   0.01322 -0.00038    -0.03 cor    1.86
  f    0.4145   0.0673   -0.0065   0.0003  -0.00080  0.00000   -0.00
 sum  18.2030   3.9139   -0.2809  -0.0188   0.01344 -0.00040    -5.08 v+c   -3.22
 E_band         2.18736580 [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    0.2296   0.6010   -0.0002  -0.0014   0.00000  0.00000    -6.93 s      4.73
  p    2.5608   0.7540   -0.0611  -0.0018   0.00104 -0.00001     0.01 ns    -0.02
  d   18.5604   3.5878   -0.1001  -0.0463   0.01330  0.00031     0.24 cor    4.70
  f    0.3979   0.0641   -0.0064   0.0002  -0.00078  0.00000   -0.00
 sum  21.7487   5.0070   -0.1677  -0.0493   0.01357  0.00030    -6.69 v+c   -1.99
 E_band         2.83519209 [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    0.2320   0.6318   -0.0008   0.0014   0.00000 -0.00000     9.33 s    -22.71
  p    2.5275   0.7903   -0.0668   0.0024   0.00121 -0.00004    -0.08 ns     0.10
  d   20.3287   4.6042   -0.5130   0.1780   0.09861 -0.00217    -1.56 cor  -22.61
  f    0.3823   0.0612   -0.0056   0.0003  -0.00073  0.00001   -0.00
 sum  23.4705   6.0875   -0.5862   0.1822   0.09908 -0.00221     7.69 v+c  -14.92
 E_band         3.48047021 [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    0.2037   1.0477    0.0017  -0.0009  -0.00000  0.00000    -2.33 s      0.10
  p    1.7489   1.5396   -0.0154  -0.0036   0.00069  0.00001     0.02 ns     0.00
  d    1.8485   0.3437   -0.0153   0.0008  -0.00342 -0.00006    -0.01 cor    0.10
  f    0.3858   0.0607   -0.0062   0.0003  -0.00079  0.00000   -0.00
 sum   4.1870   2.9917   -0.0352  -0.0035  -0.00352 -0.00005    -2.32 v+c   -2.22
 E_band         1.28071096 [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    0.2327   0.5593   -0.0006  -0.0010   0.00000  0.00000    -5.03 s      1.87
  p    2.6951   0.6912   -0.0679  -0.0009   0.00102 -0.00002    -0.02 ns    -0.01
  d   14.8607   2.5962   -0.2059  -0.0172   0.01322 -0.00038    -0.03 cor    1.86
  f    0.4145   0.0673   -0.0065   0.0003  -0.00080  0.00000   -0.00
 sum  18.2030   3.9139   -0.2809  -0.0188   0.01344 -0.00040    -5.08 v+c   -3.22
 E_band         2.18736580 [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    0.2296   0.6010   -0.0002  -0.0014   0.00000  0.00000    -6.93 s      4.73
  p    2.5608   0.7540   -0.0611  -0.0018   0.00104 -0.00001     0.01 ns    -0.02
  d   18.5604   3.5878   -0.1001  -0.0463   0.01330  0.00031     0.24 cor    4.70
  f    0.3979   0.0641   -0.0064   0.0002  -0.00078  0.00000   -0.00
 sum  21.7487   5.0070   -0.1677  -0.0493   0.01357  0.00030    -6.69 v+c   -1.99
 E_band         2.83519209 [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    0.2320   0.6318   -0.0008   0.0014   0.00000 -0.00000     9.33 s    -22.71
  p    2.5275   0.7903   -0.0668   0.0024   0.00121 -0.00004    -0.08 ns     0.10
  d   20.3287   4.6042   -0.5130   0.1780   0.09861 -0.00217    -1.56 cor  -22.61
  f    0.3823   0.0612   -0.0056   0.0003  -0.00073  0.00001   -0.00
 sum  23.4705   6.0875   -0.5862   0.1822   0.09908 -0.00221     7.69 v+c  -14.92
 E_band         3.48047021 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.8046   9.0000             0.0553           -0.00118
 E_band         4.89186953 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991675624154164     
 <SCF>:   QEL    21.913891578983762     
 <SCF>:   QEL    23.006971900429303     
 <SCF>:   QEL    24.087460900813419     
 <SCF>:   QEL    12.991675624315571     
 <SCF>:   QEL    21.913891579703918     
 <SCF>:   QEL    23.006971901299000     
 <SCF>:   QEL    24.087460890300871     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99168  -0.00832  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91389  -0.08611   0.00000    1   0.00000  -0.00000
       3   721  23  23.00697   0.00697  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08746   0.08746   0.00000    1   0.00000  -0.00000
       5   721  13  12.99168  -0.00832  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91389  -0.08611  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00697   0.00697  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08746   0.08746   0.00000    2  -0.00000   0.00000

     total energy       -3090.29802892

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750618
 *******************************************************************************

     rms-error for type  1:  V =  7.4320D-04     B =  4.6766D-04
     rms-error for type  2:  V =  4.3423D-04     B =  4.8973D-04
     rms-error for type  3:  V =  6.6396D-04     B =  4.3097D-04
     rms-error for type  4:  V =  9.9602D-04     B =  7.3020D-03
     rms-error for type  5:  V =  7.4318D-04     B =  4.6766D-04
     rms-error for type  6:  V =  4.3419D-04     B =  4.8973D-04
     rms-error for type  7:  V =  6.6400D-04     B =  4.3097D-04
     rms-error for type  8:  V =  9.9593D-04     B =  7.3020D-03
     iter.  23     average:  V =  9.9602D-04     B =  7.3020D-03

     execution time for last iteration        11.099 sec


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


 *******************************************************************************
  23 ERR 0.996E-03 0.730E-02 EF  0.69788 -0.00001 D  33.805 M   0.0553  -0.0012
     ETOT      -3090.29802892    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.649

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397692     2     2    core     -
          Al     1  13   2  s  1/2      -6.758486     2     4    core     -
          Al     1  13   2  p  1/2      -4.001625
          Al     1  13   2  p  3/2      -3.969287     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636431     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147816     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703574
          Ti     2  22   2  p  3/2     -31.280578     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382343     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697649
          Ti     2  22   3  p  3/2      -1.649470     6    18    core     -

          V      3  23   1  s  1/2    -392.044223     2     2    core     -
          V      3  23   2  s  1/2     -42.999484     2     4    core     -
          V      3  23   2  p  1/2     -36.123843
          V      3  23   2  p  3/2     -35.603549     6    10    core     -
          V      3  23   3  s  1/2      -3.944317     2    12    core     -
          V      3  23   3  p  1/2      -2.087607
          V      3  23   3  p  3/2      -2.026114     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212840     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056880     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745238
          Cr     4  24   2  p  3/2     -40.111635     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495604     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465029
          Cr     4  24   3  p  3/2      -2.388286     6    18    core     -

          Al     5  13   1  s  1/2    -109.397692     2     2    core     -
          Al     5  13   2  s  1/2      -6.758486     2     4    core     -
          Al     5  13   2  p  1/2      -4.001625
          Al     5  13   2  p  3/2      -3.969287     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636431     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147816     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703574
          Ti     6  22   2  p  3/2     -31.280578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382343     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697649
          Ti     6  22   3  p  3/2      -1.649470     6    18    core     -

          V      7  23   1  s  1/2    -392.044223     2     2    core     -
          V      7  23   2  s  1/2     -42.999484     2     4    core     -
          V      7  23   2  p  1/2     -36.123843
          V      7  23   2  p  3/2     -35.603549     6    10    core     -
          V      7  23   3  s  1/2      -3.944317     2    12    core     -
          V      7  23   3  p  1/2      -2.087607
          V      7  23   3  p  3/2      -2.026114     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212840     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056880     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745238
          Cr     8  24   2  p  3/2     -40.111635     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495604     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465029
          Cr     8  24   3  p  3/2      -2.388286     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39771389      -345273.482    -0.997
   1   1s1/2  1/2  -1   2    -109.39766930       345273.565     0.997
                                                      0.083    -0.000

   1   2s1/2 -1/2  -1  12      -6.75851217       -23343.457    -1.000
   1   2s1/2  1/2  -1   3      -6.75845889        23343.458     1.000
                                                      0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96932002        -3545.397    -1.000
   1   2p3/2 -1/2  -2   4      -3.96929822        -1183.803    -0.331
   1   2p1/2 -1/2   1   5      -4.00161374        -6005.746     0.331
   1   2p3/2  1/2  -2   3      -3.96927644         1179.809     0.335
   1   2p1/2  1/2   1   3      -4.00163550         6009.731    -0.335
   1   2p3/2  3/2  -2   3      -3.96925470         3545.407     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.084
  *********************************************************


          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    -355.63643504     -1761355.111    -0.992
   2   1s1/2  1/2  -1   2    -355.63642718      1761355.135     0.992
                                                      0.024    -0.000

   2   2s1/2 -1/2  -1   8     -38.14799314      -154128.601    -0.999
   2   2s1/2  1/2  -1   3     -38.14763961       154130.503     0.999
                                                      1.902    -0.000

   2   2p3/2 -3/2  -2  10     -31.28071861       -25846.085    -0.998
   2   2p3/2 -1/2  -2   3     -31.28062472        -8620.224    -0.332
   2   2p1/2 -1/2   1   5     -31.70352821       -45063.062     0.331
   2   2p3/2  1/2  -2   3     -31.28053087         8610.617     0.333
   2   2p1/2  1/2   1   3     -31.70362025        45072.342    -0.333
   2   2p3/2  3/2  -2   3     -31.28043706        25846.408     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38286689       -21238.429    -1.000
   2   3s1/2  1/2  -1   3      -3.38181996        21238.243     1.000
                                                     -0.186     0.000

   2   3p3/2 -3/2  -2  14      -1.64999020        -2970.375    -1.000
   2   3p3/2 -1/2  -2   4      -1.64963833        -1008.693    -0.314
   2   3p1/2 -1/2   1   5      -1.69748037        -5175.311     0.314
   2   3p3/2  1/2  -2   3      -1.64929158          972.672     0.352
   2   3p1/2  1/2   1   3      -1.69782748         5211.370    -0.352
   2   3p3/2  3/2  -2   3      -1.64894971         2970.328     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.727
                                      (S)             1.740
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000826

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04422956     -2023734.071    -0.991
   3   1s1/2  1/2  -1   2    -392.04421552      2023734.240     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -43.00009052      -180155.338    -0.998
   3   2s1/2  1/2  -1   3     -42.99887743       180161.979     0.998
                                                      6.641    -0.000

   3   2p3/2 -3/2  -2   9     -35.60402740       -30275.631    -0.998
   3   2p3/2 -1/2  -2   3     -35.60370786       -10107.670    -0.331
   3   2p1/2 -1/2   1   5     -36.12368665       -52998.600     0.330
   3   2p3/2  1/2  -2   3     -35.60338870        10076.543     0.334
   3   2p1/2  1/2   1   3     -36.12399923        53028.589    -0.333
   3   2p3/2  3/2  -2   3     -35.60306992        30276.754     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.94589489       -25401.531    -1.000
   3   3s1/2  1/2  -1   3      -3.94273839        25399.499     1.000
                                                     -2.032     0.000

   3   3p3/2 -3/2  -2  14      -2.02766028        -3602.531    -1.000
   3   3p3/2 -1/2  -2   4      -2.02659392        -1255.474    -0.287
   3   3p1/2 -1/2   1   5      -2.08712514        -6272.397     0.287
   3   3p3/2  1/2  -2   4      -2.02556396         1153.519     0.377
   3   3p1/2  1/2   1   4      -2.08815806         6374.809    -0.377
   3   3p3/2  3/2  -2   3      -2.02456690         3602.063     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.752
                                      (S)             4.778
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000894

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21283742     -2312162.560    -0.990
   4   1s1/2  1/2  -1   2    -430.21284233      2312161.751     0.990
                                                     -0.809     0.000

   4   2s1/2 -1/2  -1   7     -48.05432489      -209125.623    -0.998
   4   2s1/2  1/2  -1   3     -48.05943563       209096.969     0.998
                                                    -28.654     0.000

   4   2p3/2 -3/2  -2   9     -40.10963706       -35189.472    -0.998
   4   2p3/2 -1/2  -2   4     -40.11096347       -11667.583    -0.338
   4   2p1/2 -1/2   1   5     -40.74589482       -61942.992     0.337
   4   2p3/2  1/2  -2   3     -40.11229532        11791.602     0.327
   4   2p1/2  1/2   1   3     -40.74459272        61823.883    -0.326
   4   2p3/2  3/2  -2   3     -40.11363267        35184.636     0.998
                                                      0.073     0.000

   4   3s1/2 -1/2  -1  11      -4.48962956       -29938.869    -1.000
   4   3s1/2  1/2  -1   3      -4.50157809        29951.912     1.000
                                                     13.043    -0.000

   4   3p3/2 -3/2  -2  14      -2.38249088        -4284.489    -1.000
   4   3p3/2 -1/2  -2   4      -2.38598416        -1284.602    -0.457
   4   3p1/2 -1/2   1   5      -2.46734063        -7710.467     0.457
   4   3p3/2  1/2  -2   4      -2.38980872         1652.220     0.189
   4   3p1/2  1/2   1   4      -2.46349733         7339.901    -0.189
   4   3p3/2  3/2  -2   3      -2.39408138         4287.436     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -16.347
                                      (S)           -16.420
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001182

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39771389      -345273.482    -0.997
   5   1s1/2  1/2  -1   2    -109.39766930       345273.565     0.997
                                                      0.083    -0.000

   5   2s1/2 -1/2  -1  12      -6.75851217       -23343.457    -1.000
   5   2s1/2  1/2  -1   3      -6.75845889        23343.458     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.96932002        -3545.397    -1.000
   5   2p3/2 -1/2  -2   4      -3.96929822        -1183.803    -0.331
   5   2p1/2 -1/2   1   5      -4.00161374        -6005.746     0.331
   5   2p3/2  1/2  -2   3      -3.96927644         1179.809     0.335
   5   2p1/2  1/2   1   3      -4.00163550         6009.731    -0.335
   5   2p3/2  3/2  -2   3      -3.96925469         3545.407     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    -355.63643504     -1761355.111    -0.992
   6   1s1/2  1/2  -1   2    -355.63642718      1761355.135     0.992
                                                      0.024    -0.000

   6   2s1/2 -1/2  -1   8     -38.14799314      -154128.601    -0.999
   6   2s1/2  1/2  -1   3     -38.14763961       154130.503     0.999
                                                      1.902    -0.000

   6   2p3/2 -3/2  -2  10     -31.28071861       -25846.085    -0.998
   6   2p3/2 -1/2  -2   3     -31.28062472        -8620.224    -0.332
   6   2p1/2 -1/2   1   5     -31.70352821       -45063.062     0.331
   6   2p3/2  1/2  -2   3     -31.28053087         8610.617     0.333
   6   2p1/2  1/2   1   3     -31.70362025        45072.342    -0.333
   6   2p3/2  3/2  -2   3     -31.28043706        25846.408     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38286689       -21238.429    -1.000
   6   3s1/2  1/2  -1   3      -3.38181996        21238.243     1.000
                                                     -0.186     0.000

   6   3p3/2 -3/2  -2  14      -1.64999020        -2970.375    -1.000
   6   3p3/2 -1/2  -2   4      -1.64963833        -1008.693    -0.314
   6   3p1/2 -1/2   1   5      -1.69748037        -5175.311     0.314
   6   3p3/2  1/2  -2   3      -1.64929157          972.672     0.352
   6   3p1/2  1/2   1   3      -1.69782748         5211.370    -0.352
   6   3p3/2  3/2  -2   3      -1.64894971         2970.328     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.727
                                      (S)             1.740
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000826

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04422956     -2023734.071    -0.991
   7   1s1/2  1/2  -1   2    -392.04421552      2023734.240     0.991
                                                      0.169    -0.000

   7   2s1/2 -1/2  -1   7     -43.00009052      -180155.338    -0.998
   7   2s1/2  1/2  -1   3     -42.99887743       180161.979     0.998
                                                      6.641    -0.000

   7   2p3/2 -3/2  -2   9     -35.60402740       -30275.631    -0.998
   7   2p3/2 -1/2  -2   3     -35.60370786       -10107.670    -0.331
   7   2p1/2 -1/2   1   5     -36.12368665       -52998.600     0.330
   7   2p3/2  1/2  -2   3     -35.60338870        10076.543     0.334
   7   2p1/2  1/2   1   3     -36.12399922        53028.589    -0.333
   7   2p3/2  3/2  -2   3     -35.60306992        30276.754     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94589489       -25401.531    -1.000
   7   3s1/2  1/2  -1   3      -3.94273839        25399.499     1.000
                                                     -2.032     0.000

   7   3p3/2 -3/2  -2  14      -2.02766028        -3602.531    -1.000
   7   3p3/2 -1/2  -2   4      -2.02659392        -1255.474    -0.287
   7   3p1/2 -1/2   1   5      -2.08712514        -6272.397     0.287
   7   3p3/2  1/2  -2   4      -2.02556396         1153.519     0.377
   7   3p1/2  1/2   1   4      -2.08815806         6374.809    -0.377
   7   3p3/2  3/2  -2   3      -2.02456690         3602.063     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.752
                                      (S)             4.778
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000894

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21283742     -2312162.560    -0.990
   8   1s1/2  1/2  -1   2    -430.21284233      2312161.751     0.990
                                                     -0.809     0.000

   8   2s1/2 -1/2  -1   7     -48.05432490      -209125.623    -0.998
   8   2s1/2  1/2  -1   3     -48.05943563       209096.969     0.998
                                                    -28.654     0.000

   8   2p3/2 -3/2  -2   9     -40.10963706       -35189.472    -0.998
   8   2p3/2 -1/2  -2   4     -40.11096348       -11667.583    -0.338
   8   2p1/2 -1/2   1   5     -40.74589483       -61942.992     0.337
   8   2p3/2  1/2  -2   3     -40.11229533        11791.602     0.327
   8   2p1/2  1/2   1   3     -40.74459272        61823.883    -0.326
   8   2p3/2  3/2  -2   3     -40.11363267        35184.636     0.998
                                                      0.073     0.000

   8   3s1/2 -1/2  -1  11      -4.48962956       -29938.869    -1.000
   8   3s1/2  1/2  -1   3      -4.50157809        29951.912     1.000
                                                     13.043    -0.000

   8   3p3/2 -3/2  -2  14      -2.38249088        -4284.489    -1.000
   8   3p3/2 -1/2  -2   4      -2.38598416        -1284.602    -0.457
   8   3p1/2 -1/2   1   5      -2.46734064        -7710.467     0.457
   8   3p3/2  1/2  -2   4      -2.38980873         1652.220     0.189
   8   3p1/2  1/2   1   4      -2.46349734         7339.901    -0.189
   8   3p3/2  3/2  -2   3      -2.39408139         4287.436     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -16.347
                                      (S)           -16.420
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001182


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319160052
                  INT       -0.0319160052     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001334112
                  INT       -0.0001334112     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000011147
                  INT       -0.0000011147     RAT   0.9999999999
 IT   2  charge   DNS       -0.0407308100
                  INT       -0.0407308100     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007598164
                  INT       -0.0007598164     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000595377
                  INT       -0.0000595377     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225413531
                  INT       -0.0225413531     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018856032
                  INT       -0.0018856032     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000019664
                  INT       -0.0000019664     RAT   1.0000000000
 IT   4  charge   DNS       -0.0013213650
                  INT       -0.0013213650     RAT   1.0000000000
 IT   4  spin     DNS        0.0014135985
                  INT        0.0014135985     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000367146
                  INT       -0.0000367146     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319160052
                  INT       -0.0319160052     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001334112
                  INT       -0.0001334112     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000011147
                  INT       -0.0000011147     RAT   0.9999999999
 IT   6  charge   DNS       -0.0407308100
                  INT       -0.0407308100     RAT   1.0000000000
 IT   6  spin     DNS       -0.0007598163
                  INT       -0.0007598163     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000595377
                  INT       -0.0000595377     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225413528
                  INT       -0.0225413528     RAT   1.0000000000
 IT   7  spin     DNS       -0.0018856031
                  INT       -0.0018856031     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019664
                  INT       -0.0000019664     RAT   1.0000000000
 IT   8  charge   DNS       -0.0013213630
                  INT       -0.0013213630     RAT   1.0000000000
 IT   8  spin     DNS        0.0014135984
                  INT        0.0014135984     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000367145
                  INT       -0.0000367145     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0007201175
 <SCF>:     TOTDOSEF    33.7925250534  TOTDOSEFX   33.7925250534

 <CHRDNS>:  TOTNOS       9.0007201175  DQ           0.0007201175
 <CHRDNS>:  TOTDOS      33.7925250534  TOTDOSX     33.7925250534


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00072012 els.
 E_F CORRECTION     -0.00002131
 NEW FERMI ENERGY    0.69786074


  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    0.2036   1.0477    0.0014  -0.0006  -0.00000  0.00000    -1.44 s      0.08
  p    1.7481   1.5396   -0.0072  -0.0026   0.00049  0.00001     0.01 ns     0.00
  d    1.8487   0.3437   -0.0108   0.0004  -0.00241 -0.00005    -0.00 cor    0.08
  f    0.3857   0.0607   -0.0041   0.0002  -0.00058  0.00000   -0.00
 sum   4.1861   2.9917   -0.0207  -0.0027  -0.00249 -0.00004    -1.44 v+c   -1.35
 E_band         1.28069540 [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    0.2325   0.5593    0.0000  -0.0008   0.00000  0.00000    -3.76 s      1.74
  p    2.6947   0.6913   -0.0441  -0.0010   0.00075 -0.00001    -0.01 ns    -0.01
  d   14.8569   2.5961   -0.1350  -0.0142   0.01020 -0.00022    -0.01 cor    1.73
  f    0.4144   0.0673   -0.0043   0.0001  -0.00058  0.00000   -0.00
 sum  18.1985   3.9140   -0.1834  -0.0158   0.01037 -0.00023    -3.78 v+c   -2.05
 E_band         2.18735164 [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    0.2295   0.6010    0.0003  -0.0011  -0.00000  0.00000    -5.71 s      4.78
  p    2.5602   0.7541   -0.0384  -0.0018   0.00075 -0.00001     0.01 ns    -0.03
  d   18.5561   3.5877   -0.0426  -0.0422   0.00788  0.00041     0.26 cor    4.75
  f    0.3978   0.0641   -0.0043   0.0001  -0.00057  0.00000   -0.00
 sum  21.7436   5.0069   -0.0850  -0.0450   0.00806  0.00041    -5.44 v+c   -0.69
 E_band         2.83511780 [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    0.2319   0.6317   -0.0002   0.0011  -0.00000 -0.00000     6.89 s    -16.42
  p    2.5268   0.7903   -0.0429   0.0015   0.00087 -0.00003    -0.05 ns     0.07
  d   20.3160   4.6043   -0.3529   0.1307   0.07282 -0.00158    -1.14 cor  -16.35
  f    0.3822   0.0612   -0.0037   0.0002  -0.00054  0.00000   -0.00
 sum  23.4568   6.0874   -0.3997   0.1335   0.07316 -0.00161     5.70 v+c  -10.65
 E_band         3.48077474 [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    0.2036   1.0477    0.0014  -0.0006  -0.00000  0.00000    -1.44 s      0.08
  p    1.7481   1.5396   -0.0072  -0.0026   0.00049  0.00001     0.01 ns     0.00
  d    1.8487   0.3437   -0.0108   0.0004  -0.00241 -0.00005    -0.00 cor    0.08
  f    0.3857   0.0607   -0.0041   0.0002  -0.00058  0.00000   -0.00
 sum   4.1861   2.9917   -0.0207  -0.0027  -0.00249 -0.00004    -1.44 v+c   -1.35
 E_band         1.28069540 [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    0.2325   0.5593    0.0000  -0.0008   0.00000  0.00000    -3.76 s      1.74
  p    2.6947   0.6913   -0.0441  -0.0010   0.00075 -0.00001    -0.01 ns    -0.01
  d   14.8569   2.5961   -0.1350  -0.0142   0.01020 -0.00022    -0.01 cor    1.73
  f    0.4144   0.0673   -0.0043   0.0001  -0.00058  0.00000   -0.00
 sum  18.1985   3.9140   -0.1834  -0.0158   0.01037 -0.00023    -3.78 v+c   -2.05
 E_band         2.18735164 [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    0.2295   0.6010    0.0003  -0.0011  -0.00000  0.00000    -5.71 s      4.78
  p    2.5602   0.7541   -0.0384  -0.0018   0.00075 -0.00001     0.01 ns    -0.03
  d   18.5561   3.5877   -0.0426  -0.0422   0.00788  0.00041     0.26 cor    4.75
  f    0.3978   0.0641   -0.0043   0.0001  -0.00057  0.00000   -0.00
 sum  21.7436   5.0069   -0.0850  -0.0450   0.00806  0.00041    -5.44 v+c   -0.69
 E_band         2.83511780 [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    0.2319   0.6317   -0.0002   0.0011  -0.00000 -0.00000     6.89 s    -16.42
  p    2.5268   0.7903   -0.0429   0.0015   0.00087 -0.00003    -0.05 ns     0.07
  d   20.3160   4.6043   -0.3529   0.1307   0.07282 -0.00158    -1.14 cor  -16.35
  f    0.3822   0.0612   -0.0037   0.0002  -0.00054  0.00000   -0.00
 sum  23.4568   6.0874   -0.3997   0.1335   0.07316 -0.00161     5.70 v+c  -10.65
 E_band         3.48077478 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7925   9.0000             0.0350           -0.00074
 E_band         4.89196980 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991663006632724     
 <SCF>:   QEL    21.913966809128286     
 <SCF>:   QEL    23.006927436841480     
 <SCF>:   QEL    24.087442717330330     
 <SCF>:   QEL    12.991663005526386     
 <SCF>:   QEL    21.913966804200843     
 <SCF>:   QEL    23.006927430902490     
 <SCF>:   QEL    24.087442789437503     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99166  -0.00834   0.00000    1  -0.00000   0.00000
       2   721  22  21.91397  -0.08603  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00693   0.00693  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08744   0.08744   0.00000    1  -0.00000   0.00000
       5   721  13  12.99166  -0.00834   0.00000    2   0.00000  -0.00000
       6   721  22  21.91397  -0.08603  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00693   0.00693   0.00000    2   0.00000  -0.00000
       8   721  24  24.08744   0.08744  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29806010

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  1.8917D-03     B =  4.6771D-04
     rms-error for type  2:  V =  1.6761D-03     B =  1.0102D-03
     rms-error for type  3:  V =  5.6639D-04     B =  1.4671D-03
     rms-error for type  4:  V =  4.8515D-04     B =  4.5729D-03
     rms-error for type  5:  V =  1.8918D-03     B =  4.6771D-04
     rms-error for type  6:  V =  1.6759D-03     B =  1.0102D-03
     rms-error for type  7:  V =  5.6624D-04     B =  1.4671D-03
     rms-error for type  8:  V =  4.8468D-04     B =  4.5729D-03
     iter.  24     average:  V =  1.8918D-03     B =  4.5729D-03

     execution time for last iteration        11.090 sec


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


 *******************************************************************************
  24 ERR 0.189E-02 0.457E-02 EF  0.69786 -0.00002 D  33.793 M   0.0350  -0.0007
     ETOT      -3090.29806010    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.649

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397997     2     2    core     -
          Al     1  13   2  s  1/2      -6.758450     2     4    core     -
          Al     1  13   2  p  1/2      -4.001601
          Al     1  13   2  p  3/2      -3.969263     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637663     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148266     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704116
          Ti     2  22   2  p  3/2     -31.281114     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382347     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697656
          Ti     2  22   3  p  3/2      -1.649476     6    18    core     -

          V      3  23   1  s  1/2    -392.045981     2     2    core     -
          V      3  23   2  s  1/2     -43.000314     2     4    core     -
          V      3  23   2  p  1/2     -36.124789
          V      3  23   2  p  3/2     -35.604487     6    10    core     -
          V      3  23   3  s  1/2      -3.944386     2    12    core     -
          V      3  23   3  p  1/2      -2.087667
          V      3  23   3  p  3/2      -2.026171     6    18    core     -

          Cr     4  24   1  s  1/2    -430.215932     2     2    core     -
          Cr     4  24   2  s  1/2     -48.058347     2     4    core     -
          Cr     4  24   2  p  1/2     -40.746919
          Cr     4  24   2  p  3/2     -40.113299     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495697     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465115
          Cr     4  24   3  p  3/2      -2.388366     6    18    core     -

          Al     5  13   1  s  1/2    -109.397997     2     2    core     -
          Al     5  13   2  s  1/2      -6.758450     2     4    core     -
          Al     5  13   2  p  1/2      -4.001601
          Al     5  13   2  p  3/2      -3.969263     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637663     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148266     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704116
          Ti     6  22   2  p  3/2     -31.281114     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697656
          Ti     6  22   3  p  3/2      -1.649476     6    18    core     -

          V      7  23   1  s  1/2    -392.045981     2     2    core     -
          V      7  23   2  s  1/2     -43.000314     2     4    core     -
          V      7  23   2  p  1/2     -36.124789
          V      7  23   2  p  3/2     -35.604487     6    10    core     -
          V      7  23   3  s  1/2      -3.944386     2    12    core     -
          V      7  23   3  p  1/2      -2.087667
          V      7  23   3  p  3/2      -2.026171     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215932     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058347     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746919
          Cr     8  24   2  p  3/2     -40.113299     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495697     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465115
          Cr     8  24   3  p  3/2      -2.388366     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39800993      -345273.943    -0.997
   1   1s1/2  1/2  -1   2    -109.39798328       345274.002     0.997
                                                      0.058    -0.000

   1   2s1/2 -1/2  -1  12      -6.75846638       -23343.538    -1.000
   1   2s1/2  1/2  -1   3      -6.75843395        23343.545     1.000
                                                      0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.96928345        -3545.435    -1.000
   1   2p3/2 -1/2  -2   4      -3.96926999        -1183.049    -0.332
   1   2p1/2 -1/2   1   5      -4.00159422        -6006.575     0.332
   1   2p3/2  1/2  -2   3      -3.96925654         1180.582     0.334
   1   2p1/2  1/2   1   3      -4.00160765         6009.034    -0.334
   1   2p3/2  3/2  -2   3      -3.96924310         3545.443     1.000
                                                      0.000     0.000

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


          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    -355.63766609     -1761356.172    -0.992
   2   1s1/2  1/2  -1   2    -355.63765914      1761356.213     0.992
                                                      0.042    -0.000

   2   2s1/2 -1/2  -1   8     -38.14842305      -154130.193    -0.999
   2   2s1/2  1/2  -1   3     -38.14810982       154131.883     0.999
                                                      1.691    -0.000

   2   2p3/2 -3/2  -2  10     -31.28123855       -25846.444    -0.998
   2   2p3/2 -1/2  -2   3     -31.28115519        -8619.797    -0.332
   2   2p1/2 -1/2   1   5     -31.70407532       -45064.173     0.331
   2   2p3/2  1/2  -2   3     -31.28107187         8611.268     0.333
   2   2p1/2  1/2   1   3     -31.70415705        45072.412    -0.332
   2   2p3/2  3/2  -2   3     -31.28098857        25846.730     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38281306       -21238.583    -1.000
   2   3s1/2  1/2  -1   3      -3.38188014        21238.422     1.000
                                                     -0.160     0.000

   2   3p3/2 -3/2  -2  14      -1.64994032        -2970.399    -1.000
   2   3p3/2 -1/2  -2   4      -1.64962686        -1006.645    -0.316
   2   3p1/2 -1/2   1   5      -1.69750479        -5177.424     0.316
   2   3p3/2  1/2  -2   3      -1.64931747          974.508     0.350
   2   3p1/2  1/2   1   3      -1.69781447         5209.591    -0.350
   2   3p3/2  3/2  -2   3      -1.64901197         2970.361     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.560
                                      (S)             1.572
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000769

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04598574     -2023735.349    -0.991
   3   1s1/2  1/2  -1   2    -392.04597605      2023735.525     0.991
                                                      0.176    -0.000

   3   2s1/2 -1/2  -1   7     -43.00091666      -180157.355    -0.998
   3   2s1/2  1/2  -1   3     -42.99971102       180163.989     0.998
                                                      6.634    -0.000

   3   2p3/2 -3/2  -2   9     -35.60496176       -30276.077    -0.998
   3   2p3/2 -1/2  -2   3     -35.60464458       -10107.702    -0.331
   3   2p1/2 -1/2   1   5     -36.12463424       -52999.489     0.330
   3   2p3/2  1/2  -2   3     -35.60432778        10076.806     0.334
   3   2p1/2  1/2   1   3     -36.12494446        53029.248    -0.333
   3   2p3/2  3/2  -2   3     -35.60401136        30277.199     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.94595495       -25402.403    -1.000
   3   3s1/2  1/2  -1   3      -3.94281615        25400.332     1.000
                                                     -2.071     0.000

   3   3p3/2 -3/2  -2  14      -2.02770837        -3602.703    -1.000
   3   3p3/2 -1/2  -2   4      -2.02664871        -1255.175    -0.288
   3   3p1/2 -1/2   1   5      -2.08718832        -6273.044     0.287
   3   3p3/2  1/2  -2   4      -2.02562499         1153.840     0.377
   3   3p1/2  1/2   1   4      -2.08821504         6374.844    -0.376
   3   3p3/2  3/2  -2   3      -2.02463379         3602.227     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.714
                                      (S)             4.739
  *********************************************************


          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    -430.21593156     -2312164.646    -0.990
   4   1s1/2  1/2  -1   2    -430.21593326      2312164.132     0.990
                                                     -0.514     0.000

   4   2s1/2 -1/2  -1   7     -48.05668690      -209124.402    -0.998
   4   2s1/2  1/2  -1   3     -48.06000628       209105.763     0.998
                                                    -18.639     0.000

   4   2p3/2 -3/2  -2   9     -40.11200217       -35189.455    -0.998
   4   2p3/2 -1/2  -2   4     -40.11286457       -11689.278    -0.336
   4   2p1/2 -1/2   1   5     -40.74734422       -61923.875     0.335
   4   2p3/2  1/2  -2   3     -40.11372926        11769.794     0.329
   4   2p1/2  1/2   1   3     -40.74649888        61846.552    -0.328
   4   2p3/2  3/2  -2   3     -40.11459626        35186.309     0.998
                                                      0.047     0.000

   4   3s1/2 -1/2  -1  11      -4.49182615       -29942.572    -1.000
   4   3s1/2  1/2  -1   3      -4.49956832        29951.278     1.000
                                                      8.705    -0.000

   4   3p3/2 -3/2  -2  14      -2.38461513        -4285.277    -1.000
   4   3p3/2 -1/2  -2   4      -2.38695754        -1327.171    -0.416
   4   3p1/2 -1/2   1   5      -2.46652956        -7668.037     0.416
   4   3p3/2  1/2  -2   4      -2.38944751         1563.882     0.242
   4   3p1/2  1/2   1   4      -2.46402709         7429.355    -0.242
   4   3p3/2  3/2  -2   3      -2.39211693         4287.247     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -10.402
                                      (S)           -10.448
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000744

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39800993      -345273.943    -0.997
   5   1s1/2  1/2  -1   2    -109.39798328       345274.002     0.997
                                                      0.058    -0.000

   5   2s1/2 -1/2  -1  12      -6.75846639       -23343.538    -1.000
   5   2s1/2  1/2  -1   3      -6.75843395        23343.545     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.96928345        -3545.435    -1.000
   5   2p3/2 -1/2  -2   4      -3.96926999        -1183.049    -0.332
   5   2p1/2 -1/2   1   5      -4.00159422        -6006.575     0.332
   5   2p3/2  1/2  -2   3      -3.96925654         1180.582     0.334
   5   2p1/2  1/2   1   3      -4.00160765         6009.034    -0.334
   5   2p3/2  3/2  -2   3      -3.96924310         3545.443     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.065
                                      (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    -355.63766609     -1761356.172    -0.992
   6   1s1/2  1/2  -1   2    -355.63765914      1761356.213     0.992
                                                      0.042    -0.000

   6   2s1/2 -1/2  -1   8     -38.14842305      -154130.193    -0.999
   6   2s1/2  1/2  -1   3     -38.14810982       154131.883     0.999
                                                      1.691    -0.000

   6   2p3/2 -3/2  -2  10     -31.28123855       -25846.444    -0.998
   6   2p3/2 -1/2  -2   3     -31.28115519        -8619.797    -0.332
   6   2p1/2 -1/2   1   5     -31.70407532       -45064.173     0.331
   6   2p3/2  1/2  -2   3     -31.28107187         8611.268     0.333
   6   2p1/2  1/2   1   3     -31.70415705        45072.412    -0.332
   6   2p3/2  3/2  -2   3     -31.28098857        25846.730     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38281306       -21238.583    -1.000
   6   3s1/2  1/2  -1   3      -3.38188014        21238.422     1.000
                                                     -0.160     0.000

   6   3p3/2 -3/2  -2  14      -1.64994032        -2970.399    -1.000
   6   3p3/2 -1/2  -2   4      -1.64962687        -1006.645    -0.316
   6   3p1/2 -1/2   1   5      -1.69750479        -5177.424     0.316
   6   3p3/2  1/2  -2   3      -1.64931747          974.508     0.350
   6   3p1/2  1/2   1   3      -1.69781447         5209.591    -0.350
   6   3p3/2  3/2  -2   3      -1.64901197         2970.361     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.560
                                      (S)             1.572
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000769

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04598575     -2023735.349    -0.991
   7   1s1/2  1/2  -1   2    -392.04597605      2023735.525     0.991
                                                      0.176    -0.000

   7   2s1/2 -1/2  -1   7     -43.00091666      -180157.355    -0.998
   7   2s1/2  1/2  -1   3     -42.99971102       180163.989     0.998
                                                      6.634    -0.000

   7   2p3/2 -3/2  -2   9     -35.60496176       -30276.077    -0.998
   7   2p3/2 -1/2  -2   3     -35.60464459       -10107.702    -0.331
   7   2p1/2 -1/2   1   5     -36.12463424       -52999.489     0.330
   7   2p3/2  1/2  -2   3     -35.60432778        10076.806     0.334
   7   2p1/2  1/2   1   3     -36.12494446        53029.248    -0.333
   7   2p3/2  3/2  -2   3     -35.60401136        30277.199     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94595495       -25402.403    -1.000
   7   3s1/2  1/2  -1   3      -3.94281615        25400.332     1.000
                                                     -2.071     0.000

   7   3p3/2 -3/2  -2  14      -2.02770838        -3602.703    -1.000
   7   3p3/2 -1/2  -2   4      -2.02664871        -1255.175    -0.288
   7   3p1/2 -1/2   1   5      -2.08718832        -6273.044     0.287
   7   3p3/2  1/2  -2   4      -2.02562499         1153.840     0.377
   7   3p1/2  1/2   1   4      -2.08821504         6374.844    -0.376
   7   3p3/2  3/2  -2   3      -2.02463379         3602.227     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.714
                                      (S)             4.739
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000889

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21593156     -2312164.646    -0.990
   8   1s1/2  1/2  -1   2    -430.21593325      2312164.132     0.990
                                                     -0.514     0.000

   8   2s1/2 -1/2  -1   7     -48.05668689      -209124.402    -0.998
   8   2s1/2  1/2  -1   3     -48.06000627       209105.763     0.998
                                                    -18.639     0.000

   8   2p3/2 -3/2  -2   9     -40.11200216       -35189.455    -0.998
   8   2p3/2 -1/2  -2   4     -40.11286456       -11689.278    -0.336
   8   2p1/2 -1/2   1   5     -40.74734421       -61923.875     0.335
   8   2p3/2  1/2  -2   3     -40.11372925        11769.794     0.329
   8   2p1/2  1/2   1   3     -40.74649887        61846.552    -0.328
   8   2p3/2  3/2  -2   3     -40.11459626        35186.309     0.998
                                                      0.047     0.000

   8   3s1/2 -1/2  -1  11      -4.49182615       -29942.572    -1.000
   8   3s1/2  1/2  -1   3      -4.49956831        29951.278     1.000
                                                      8.705    -0.000

   8   3p3/2 -3/2  -2  14      -2.38461512        -4285.277    -1.000
   8   3p3/2 -1/2  -2   4      -2.38695754        -1327.171    -0.416
   8   3p1/2 -1/2   1   5      -2.46652955        -7668.037     0.416
   8   3p3/2  1/2  -2   4      -2.38944750         1563.882     0.242
   8   3p1/2  1/2   1   4      -2.46402709         7429.355    -0.242
   8   3p3/2  3/2  -2   3      -2.39211692         4287.247     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -10.402
                                      (S)           -10.448
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000744


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319111116
                  INT       -0.0319111116     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000833914
                  INT       -0.0000833914     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000016974
                  INT       -0.0000016974     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407140081
                  INT       -0.0407140081     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005856100
                  INT       -0.0005856100     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000307867
                  INT       -0.0000307867     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225305280
                  INT       -0.0225305280     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014538297
                  INT       -0.0014538297     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000167650
                  INT        0.0000167650     RAT   1.0000000000
 IT   4  charge   DNS       -0.0012425538
                  INT       -0.0012425538     RAT   1.0000000000
 IT   4  spin     DNS        0.0010280719
                  INT        0.0010280719     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000194454
                  INT       -0.0000194454     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319111116
                  INT       -0.0319111116     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000833914
                  INT       -0.0000833914     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000016974
                  INT       -0.0000016974     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407140080
                  INT       -0.0407140080     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005856101
                  INT       -0.0005856101     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000307867
                  INT       -0.0000307867     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225305286
                  INT       -0.0225305286     RAT   1.0000000000
 IT   7  spin     DNS       -0.0014538298
                  INT       -0.0014538298     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000167650
                  INT        0.0000167650     RAT   1.0000000000
 IT   8  charge   DNS       -0.0012425577
                  INT       -0.0012425577     RAT   1.0000000000
 IT   8  spin     DNS        0.0010280720
                  INT        0.0010280720     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000194455
                  INT       -0.0000194455     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003538878
 <SCF>:     TOTDOSEF    33.7921026498  TOTDOSEFX   33.7921026498

 <CHRDNS>:  TOTNOS       9.0003538878  DQ           0.0003538878
 <CHRDNS>:  TOTDOS      33.7921026498  TOTDOSX     33.7921026498


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00035389 els.
 E_F CORRECTION     -0.00001047
 NEW FERMI ENERGY    0.69785027


  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    0.2035   1.0477    0.0012  -0.0003  -0.00000  0.00000    -0.61 s      0.06
  p    1.7480   1.5396    0.0003  -0.0016   0.00030  0.00001     0.01 ns     0.00
  d    1.8488   0.3437   -0.0066  -0.0000  -0.00143 -0.00004    -0.00 cor    0.07
  f    0.3857   0.0607   -0.0022   0.0000  -0.00037 -0.00000   -0.00
 sum   4.1860   2.9917   -0.0073  -0.0019  -0.00150 -0.00003    -0.60 v+c   -0.54
 E_band         1.28069661 [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    0.2325   0.5593    0.0006  -0.0005  -0.00000  0.00000    -2.54 s      1.57
  p    2.6951   0.6914   -0.0217  -0.0011   0.00049 -0.00001     0.00 ns    -0.01
  d   14.8564   2.5961   -0.0683  -0.0112   0.00724 -0.00007     0.02 cor    1.56
  f    0.4144   0.0673   -0.0023   0.0000  -0.00038 -0.00000   -0.00
 sum  18.1983   3.9141   -0.0917  -0.0128   0.00735 -0.00008    -2.52 v+c   -0.96
 E_band         2.18738129 [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    0.2294   0.6010    0.0007  -0.0009  -0.00000  0.00000    -4.50 s      4.74
  p    2.5607   0.7541   -0.0172  -0.0018   0.00047  0.00000     0.02 ns    -0.02
  d   18.5582   3.5877    0.0101  -0.0377   0.00274  0.00050     0.27 cor    4.71
  f    0.3978   0.0641   -0.0023   0.0000  -0.00037 -0.00000   -0.00
 sum  21.7461   5.0069   -0.0086  -0.0403   0.00285  0.00050    -4.21 v+c    0.50
 E_band         2.83509051 [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    0.2318   0.6317    0.0004   0.0007  -0.00000 -0.00000     4.59 s    -10.45
  p    2.5270   0.7903   -0.0205   0.0006   0.00056 -0.00002    -0.03 ns     0.05
  d   20.3127   4.6042   -0.2014   0.0856   0.04792 -0.00101    -0.74 cor  -10.40
  f    0.3822   0.0612   -0.0019   0.0001  -0.00035 -0.00000   -0.00
 sum  23.4537   6.0874   -0.2234   0.0870   0.04813 -0.00103     3.82 v+c   -6.58
 E_band         3.48099349 [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    0.2035   1.0477    0.0012  -0.0003  -0.00000  0.00000    -0.61 s      0.06
  p    1.7480   1.5396    0.0003  -0.0016   0.00030  0.00001     0.01 ns     0.00
  d    1.8488   0.3437   -0.0066  -0.0000  -0.00143 -0.00004    -0.00 cor    0.07
  f    0.3857   0.0607   -0.0022   0.0000  -0.00037 -0.00000   -0.00
 sum   4.1860   2.9917   -0.0073  -0.0019  -0.00150 -0.00003    -0.60 v+c   -0.54
 E_band         1.28069661 [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    0.2325   0.5593    0.0006  -0.0005  -0.00000  0.00000    -2.54 s      1.57
  p    2.6951   0.6914   -0.0217  -0.0011   0.00049 -0.00001     0.00 ns    -0.01
  d   14.8564   2.5961   -0.0683  -0.0112   0.00724 -0.00007     0.02 cor    1.56
  f    0.4144   0.0673   -0.0023   0.0000  -0.00038 -0.00000   -0.00
 sum  18.1983   3.9141   -0.0917  -0.0128   0.00735 -0.00008    -2.52 v+c   -0.96
 E_band         2.18738130 [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    0.2294   0.6010    0.0007  -0.0009  -0.00000  0.00000    -4.50 s      4.74
  p    2.5607   0.7541   -0.0172  -0.0018   0.00047  0.00000     0.02 ns    -0.02
  d   18.5582   3.5877    0.0101  -0.0377   0.00274  0.00050     0.27 cor    4.71
  f    0.3978   0.0641   -0.0023   0.0000  -0.00037 -0.00000   -0.00
 sum  21.7461   5.0069   -0.0086  -0.0403   0.00285  0.00050    -4.21 v+c    0.50
 E_band         2.83509051 [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    0.2318   0.6317    0.0004   0.0007  -0.00000 -0.00000     4.59 s    -10.45
  p    2.5270   0.7903   -0.0205   0.0006   0.00056 -0.00002    -0.03 ns     0.05
  d   20.3127   4.6042   -0.2014   0.0856   0.04792 -0.00101    -0.74 cor  -10.40
  f    0.3822   0.0612   -0.0019   0.0001  -0.00035 -0.00000   -0.00
 sum  23.4537   6.0874   -0.2234   0.0870   0.04813 -0.00103     3.82 v+c   -6.58
 E_band         3.48099341 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7921   9.0000             0.0160           -0.00032
 E_band         4.89208093 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991665126830117     
 <SCF>:   QEL    21.914055757638106     
 <SCF>:   QEL    23.006864673625486     
 <SCF>:   QEL    24.087414501215665     
 <SCF>:   QEL    12.991665129011514     
 <SCF>:   QEL    21.914055767336048     
 <SCF>:   QEL    23.006864685239947     
 <SCF>:   QEL    24.087414359103104     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99167  -0.00833   0.00000    1   0.00000  -0.00000
       2   721  22  21.91406  -0.08594  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00686   0.00686   0.00000    1   0.00000  -0.00000
       4   721  24  24.08741   0.08741  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99167  -0.00833  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91406  -0.08594   0.00000    2  -0.00000   0.00000
       7   721  23  23.00686   0.00686   0.00000    2  -0.00000   0.00000
       8   721  24  24.08741   0.08741  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29807928

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750631
 *******************************************************************************

     rms-error for type  1:  V =  2.2895D-03     B =  5.2980D-04
     rms-error for type  2:  V =  3.3607D-03     B =  1.5676D-03
     rms-error for type  3:  V =  9.3172D-04     B =  2.4442D-03
     rms-error for type  4:  V =  1.3999D-03     B =  2.2433D-03
     rms-error for type  5:  V =  2.2893D-03     B =  5.2980D-04
     rms-error for type  6:  V =  3.3611D-03     B =  1.5676D-03
     rms-error for type  7:  V =  9.3140D-04     B =  2.4442D-03
     rms-error for type  8:  V =  1.4012D-03     B =  2.2433D-03
     iter.  25     average:  V =  3.3611D-03     B =  2.4442D-03

     execution time for last iteration        11.100 sec


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


 *******************************************************************************
  25 ERR 0.336E-02 0.244E-02 EF  0.69785 -0.00001 D  33.792 M   0.0160  -0.0003
     ETOT      -3090.29807928    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.649

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397983     2     2    core     -
          Al     1  13   2  s  1/2      -6.758366     2     4    core     -
          Al     1  13   2  p  1/2      -4.001525
          Al     1  13   2  p  3/2      -3.969187     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637789     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148356     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704212
          Ti     2  22   2  p  3/2     -31.281209     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382359     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697665
          Ti     2  22   3  p  3/2      -1.649485     6    18    core     -

          V      3  23   1  s  1/2    -392.046057     2     2    core     -
          V      3  23   2  s  1/2     -43.000376     2     4    core     -
          V      3  23   2  p  1/2     -36.124854
          V      3  23   2  p  3/2     -35.604551     6    10    core     -
          V      3  23   3  s  1/2      -3.944391     2    12    core     -
          V      3  23   3  p  1/2      -2.087670
          V      3  23   3  p  3/2      -2.026174     6    18    core     -

          Cr     4  24   1  s  1/2    -430.215974     2     2    core     -
          Cr     4  24   2  s  1/2     -48.058406     2     4    core     -
          Cr     4  24   2  p  1/2     -40.746978
          Cr     4  24   2  p  3/2     -40.113358     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495688     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465105
          Cr     4  24   3  p  3/2      -2.388355     6    18    core     -

          Al     5  13   1  s  1/2    -109.397983     2     2    core     -
          Al     5  13   2  s  1/2      -6.758366     2     4    core     -
          Al     5  13   2  p  1/2      -4.001525
          Al     5  13   2  p  3/2      -3.969187     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637789     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148356     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704212
          Ti     6  22   2  p  3/2     -31.281209     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382359     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697665
          Ti     6  22   3  p  3/2      -1.649485     6    18    core     -

          V      7  23   1  s  1/2    -392.046057     2     2    core     -
          V      7  23   2  s  1/2     -43.000376     2     4    core     -
          V      7  23   2  p  1/2     -36.124854
          V      7  23   2  p  3/2     -35.604551     6    10    core     -
          V      7  23   3  s  1/2      -3.944391     2    12    core     -
          V      7  23   3  p  1/2      -2.087670
          V      7  23   3  p  3/2      -2.026174     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215974     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058406     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746978
          Cr     8  24   2  p  3/2     -40.113358     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495688     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465105
          Cr     8  24   3  p  3/2      -2.388355     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39799540      -345273.937    -0.997
   1   1s1/2  1/2  -1   2    -109.39796974       345273.993     0.997
                                                      0.057    -0.000

   1   2s1/2 -1/2  -1  12      -6.75838126       -23343.587    -1.000
   1   2s1/2  1/2  -1   3      -6.75834999        23343.593     1.000
                                                      0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.96920684        -3545.447    -1.000
   1   2p3/2 -1/2  -2   4      -3.96919386        -1183.009    -0.332
   1   2p1/2 -1/2   1   5      -4.00151869        -6006.639     0.332
   1   2p3/2  1/2  -2   3      -3.96918089         1180.629     0.334
   1   2p1/2  1/2   1   3      -4.00153165         6009.012    -0.334
   1   2p3/2  3/2  -2   3      -3.96916792         3545.455     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.063
                                      (S)             0.063
  *********************************************************


          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    -355.63779204     -1761356.183    -0.992
   2   1s1/2  1/2  -1   2    -355.63778513      1761356.225     0.992
                                                      0.042    -0.000

   2   2s1/2 -1/2  -1   8     -38.14850961      -154130.308    -0.999
   2   2s1/2  1/2  -1   3     -38.14820286       154131.963     0.999
                                                      1.655    -0.000

   2   2p3/2 -3/2  -2  10     -31.28133122       -25846.468    -0.998
   2   2p3/2 -1/2  -2   3     -31.28124957        -8619.717    -0.332
   2   2p1/2 -1/2   1   5     -31.70417177       -45064.293     0.331
   2   2p3/2  1/2  -2   3     -31.28116796         8611.362     0.333
   2   2p1/2  1/2   1   3     -31.70425182        45072.365    -0.332
   2   2p3/2  3/2  -2   3     -31.28108637        25846.748     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38281626       -21238.747    -1.000
   2   3s1/2  1/2  -1   3      -3.38190244        21238.591     1.000
                                                     -0.156     0.000

   2   3p3/2 -3/2  -2  14      -1.64993995        -2970.430    -1.000
   2   3p3/2 -1/2  -2   4      -1.64963297        -1006.310    -0.316
   2   3p1/2 -1/2   1   5      -1.69751741        -5177.826     0.316
   2   3p3/2  1/2  -2   3      -1.64932988          974.828     0.350
   2   3p1/2  1/2   1   3      -1.69782078         5209.336    -0.350
   2   3p3/2  3/2  -2   3      -1.64903053         2970.394     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.529
                                      (S)             1.541
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000755

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04606137     -2023735.331    -0.991
   3   1s1/2  1/2  -1   2    -392.04605190      2023735.505     0.991
                                                      0.174    -0.000

   3   2s1/2 -1/2  -1   7     -43.00097077      -180157.450    -0.998
   3   2s1/2  1/2  -1   3     -42.99978069       180163.999     0.998
                                                      6.549    -0.000

   3   2p3/2 -3/2  -2   9     -35.60502047       -30276.095    -0.998
   3   2p3/2 -1/2  -2   3     -35.60470739       -10107.505    -0.331
   3   2p1/2 -1/2   1   5     -36.12470129       -52999.701     0.330
   3   2p3/2  1/2  -2   3     -35.60439469        10077.008     0.334
   3   2p1/2  1/2   1   3     -36.12500750        53029.076    -0.333
   3   2p3/2  3/2  -2   3     -35.60408235        30277.202     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94593995       -25402.540    -1.000
   3   3s1/2  1/2  -1   3      -3.94284156        25400.494     1.000
                                                     -2.046     0.000

   3   3p3/2 -3/2  -2  14      -2.02769109        -3602.728    -1.000
   3   3p3/2 -1/2  -2   4      -2.02664553        -1254.435    -0.288
   3   3p1/2 -1/2   1   5      -2.08719707        -6273.845     0.288
   3   3p3/2  1/2  -2   4      -2.02563497         1154.409     0.376
   3   3p1/2  1/2   1   4      -2.08821058         6374.331    -0.376
   3   3p3/2  3/2  -2   3      -2.02465613         3602.258     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.653
                                      (S)             4.677
  *********************************************************


          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    -430.21597302     -2312164.594    -0.990
   4   1s1/2  1/2  -1   2    -430.21597514      2312164.089     0.990
                                                     -0.506     0.000

   4   2s1/2 -1/2  -1   7     -48.05677566      -209124.242    -0.998
   4   2s1/2  1/2  -1   3     -48.06003559       209105.942     0.998
                                                    -18.300     0.000

   4   2p3/2 -3/2  -2   9     -40.11208366       -35189.425    -0.998
   4   2p3/2 -1/2  -2   4     -40.11293072       -11689.987    -0.336
   4   2p1/2 -1/2   1   5     -40.74739493       -61923.192     0.335
   4   2p3/2  1/2  -2   3     -40.11377999        11769.067     0.329
   4   2p1/2  1/2   1   3     -40.74656465        61847.246    -0.328
   4   2p3/2  3/2  -2   3     -40.11463150        35186.336     0.998
                                                      0.047     0.000

   4   3s1/2 -1/2  -1  11      -4.49188549       -29942.833    -1.000
   4   3s1/2  1/2  -1   3      -4.49949057        29951.363     1.000
                                                      8.530    -0.000

   4   3p3/2 -3/2  -2  14      -2.38467073        -4285.325    -1.000
   4   3p3/2 -1/2  -2   4      -2.38697450        -1328.700    -0.414
   4   3p1/2 -1/2   1   5      -2.46649196        -7666.550     0.414
   4   3p3/2  1/2  -2   4      -2.38942093         1561.206     0.244
   4   3p1/2  1/2   1   4      -2.46403328         7432.112    -0.244
   4   3p3/2  3/2  -2   3      -2.39204029         4287.256     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -10.231
                                      (S)           -10.276
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000733

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39799539      -345273.937    -0.997
   5   1s1/2  1/2  -1   2    -109.39796974       345273.993     0.997
                                                      0.057    -0.000

   5   2s1/2 -1/2  -1  12      -6.75838126       -23343.587    -1.000
   5   2s1/2  1/2  -1   3      -6.75834999        23343.593     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.96920684        -3545.447    -1.000
   5   2p3/2 -1/2  -2   4      -3.96919386        -1183.009    -0.332
   5   2p1/2 -1/2   1   5      -4.00151869        -6006.639     0.332
   5   2p3/2  1/2  -2   3      -3.96918088         1180.629     0.334
   5   2p1/2  1/2   1   3      -4.00153165         6009.012    -0.334
   5   2p3/2  3/2  -2   3      -3.96916792         3545.455     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.063
                                      (S)             0.063
  *********************************************************


          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    -355.63779204     -1761356.183    -0.992
   6   1s1/2  1/2  -1   2    -355.63778513      1761356.225     0.992
                                                      0.042    -0.000

   6   2s1/2 -1/2  -1   8     -38.14850961      -154130.308    -0.999
   6   2s1/2  1/2  -1   3     -38.14820286       154131.963     0.999
                                                      1.655    -0.000

   6   2p3/2 -3/2  -2  10     -31.28133122       -25846.468    -0.998
   6   2p3/2 -1/2  -2   3     -31.28124957        -8619.717    -0.332
   6   2p1/2 -1/2   1   5     -31.70417177       -45064.293     0.331
   6   2p3/2  1/2  -2   3     -31.28116796         8611.362     0.333
   6   2p1/2  1/2   1   3     -31.70425182        45072.365    -0.332
   6   2p3/2  3/2  -2   3     -31.28108637        25846.748     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38281626       -21238.747    -1.000
   6   3s1/2  1/2  -1   3      -3.38190244        21238.591     1.000
                                                     -0.156     0.000

   6   3p3/2 -3/2  -2  14      -1.64993995        -2970.430    -1.000
   6   3p3/2 -1/2  -2   4      -1.64963297        -1006.310    -0.316
   6   3p1/2 -1/2   1   5      -1.69751741        -5177.826     0.316
   6   3p3/2  1/2  -2   3      -1.64932987          974.828     0.350
   6   3p1/2  1/2   1   3      -1.69782078         5209.336    -0.350
   6   3p3/2  3/2  -2   3      -1.64903053         2970.394     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.529
                                      (S)             1.541
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000755

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04606137     -2023735.331    -0.991
   7   1s1/2  1/2  -1   2    -392.04605190      2023735.505     0.991
                                                      0.174    -0.000

   7   2s1/2 -1/2  -1   7     -43.00097077      -180157.450    -0.998
   7   2s1/2  1/2  -1   3     -42.99978069       180163.999     0.998
                                                      6.549    -0.000

   7   2p3/2 -3/2  -2   9     -35.60502047       -30276.095    -0.998
   7   2p3/2 -1/2  -2   3     -35.60470739       -10107.505    -0.331
   7   2p1/2 -1/2   1   5     -36.12470129       -52999.701     0.330
   7   2p3/2  1/2  -2   3     -35.60439469        10077.008     0.334
   7   2p1/2  1/2   1   3     -36.12500750        53029.076    -0.333
   7   2p3/2  3/2  -2   3     -35.60408235        30277.202     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94593995       -25402.540    -1.000
   7   3s1/2  1/2  -1   3      -3.94284156        25400.494     1.000
                                                     -2.046     0.000

   7   3p3/2 -3/2  -2  14      -2.02769108        -3602.728    -1.000
   7   3p3/2 -1/2  -2   4      -2.02664552        -1254.435    -0.288
   7   3p1/2 -1/2   1   5      -2.08719707        -6273.845     0.288
   7   3p3/2  1/2  -2   4      -2.02563497         1154.409     0.376
   7   3p1/2  1/2   1   4      -2.08821058         6374.331    -0.376
   7   3p3/2  3/2  -2   3      -2.02465612         3602.258     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.653
                                      (S)             4.677
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000878

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21597302     -2312164.594    -0.990
   8   1s1/2  1/2  -1   2    -430.21597515      2312164.089     0.990
                                                     -0.506     0.000

   8   2s1/2 -1/2  -1   7     -48.05677567      -209124.242    -0.998
   8   2s1/2  1/2  -1   3     -48.06003560       209105.942     0.998
                                                    -18.300     0.000

   8   2p3/2 -3/2  -2   9     -40.11208367       -35189.425    -0.998
   8   2p3/2 -1/2  -2   4     -40.11293073       -11689.987    -0.336
   8   2p1/2 -1/2   1   5     -40.74739493       -61923.192     0.335
   8   2p3/2  1/2  -2   3     -40.11378000        11769.067     0.329
   8   2p1/2  1/2   1   3     -40.74656466        61847.246    -0.328
   8   2p3/2  3/2  -2   3     -40.11463150        35186.336     0.998
                                                      0.047     0.000

   8   3s1/2 -1/2  -1  11      -4.49188549       -29942.833    -1.000
   8   3s1/2  1/2  -1   3      -4.49949058        29951.363     1.000
                                                      8.530    -0.000

   8   3p3/2 -3/2  -2  14      -2.38467074        -4285.325    -1.000
   8   3p3/2 -1/2  -2   4      -2.38697451        -1328.700    -0.414
   8   3p1/2 -1/2   1   5      -2.46649197        -7666.550     0.414
   8   3p3/2  1/2  -2   4      -2.38942094         1561.206     0.244
   8   3p1/2  1/2   1   4      -2.46403328         7432.112    -0.244
   8   3p3/2  3/2  -2   3      -2.39204029         4287.256     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -10.231
                                      (S)           -10.276
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000733


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319099654
                  INT       -0.0319099654     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000819005
                  INT       -0.0000819005     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000016730
                  INT       -0.0000016730     RAT   0.9999999999
 IT   2  charge   DNS       -0.0407209867
                  INT       -0.0407209867     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005751322
                  INT       -0.0005751322     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000302382
                  INT       -0.0000302382     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225339384
                  INT       -0.0225339384     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014316974
                  INT       -0.0014316974     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000167037
                  INT        0.0000167037     RAT   1.0000000000
 IT   4  charge   DNS       -0.0012401924
                  INT       -0.0012401924     RAT   1.0000000000
 IT   4  spin     DNS        0.0010120893
                  INT        0.0010120893     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000190749
                  INT       -0.0000190749     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319099654
                  INT       -0.0319099654     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000819006
                  INT       -0.0000819006     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000016730
                  INT       -0.0000016730     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407209868
                  INT       -0.0407209868     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005751321
                  INT       -0.0005751321     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000302382
                  INT       -0.0000302382     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225339378
                  INT       -0.0225339378     RAT   1.0000000000
 IT   7  spin     DNS       -0.0014316973
                  INT       -0.0014316973     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000167037
                  INT        0.0000167037     RAT   1.0000000000
 IT   8  charge   DNS       -0.0012401881
                  INT       -0.0012401881     RAT   1.0000000000
 IT   8  spin     DNS        0.0010120893
                  INT        0.0010120893     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000190749
                  INT       -0.0000190749     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998562717
 <SCF>:     TOTDOSEF    33.7969043685  TOTDOSEFX   33.7969043685

 <CHRDNS>:  TOTNOS       8.9998562717  DQ          -0.0001437283
 <CHRDNS>:  TOTDOS      33.7969043685  TOTDOSX     33.7969043685


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00014373 els.
 E_F CORRECTION      0.00000425
 NEW FERMI ENERGY    0.69785452


  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    0.2035   1.0477    0.0012  -0.0003  -0.00000  0.00000    -0.60 s      0.06
  p    1.7484   1.5396    0.0003  -0.0016   0.00029  0.00001     0.01 ns     0.00
  d    1.8488   0.3437   -0.0065  -0.0000  -0.00141 -0.00003    -0.00 cor    0.06
  f    0.3858   0.0607   -0.0021   0.0000  -0.00036 -0.00000   -0.00
 sum   4.1865   2.9917   -0.0071  -0.0018  -0.00147 -0.00003    -0.59 v+c   -0.52
 E_band         1.28071095 [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    0.2325   0.5593    0.0005  -0.0005  -0.00000  0.00000    -2.49 s      1.54
  p    2.6957   0.6913   -0.0213  -0.0011   0.00048 -0.00001     0.00 ns    -0.01
  d   14.8581   2.5961   -0.0669  -0.0110   0.00711 -0.00007     0.02 cor    1.53
  f    0.4144   0.0673   -0.0022   0.0000  -0.00037 -0.00000   -0.00
 sum  18.2007   3.9141   -0.0898  -0.0125   0.00722 -0.00008    -2.48 v+c   -0.95
 E_band         2.18741689 [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    0.2295   0.6010    0.0007  -0.0009  -0.00000  0.00000    -4.43 s      4.68
  p    2.5613   0.7541   -0.0169  -0.0018   0.00046  0.00000     0.02 ns    -0.02
  d   18.5611   3.5877    0.0103  -0.0371   0.00266  0.00049     0.26 cor    4.65
  f    0.3978   0.0641   -0.0023   0.0000  -0.00036 -0.00000   -0.00
 sum  21.7496   5.0069   -0.0081  -0.0398   0.00277  0.00049    -4.15 v+c    0.50
 E_band         2.83511736 [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    0.2318   0.6317    0.0004   0.0007  -0.00000 -0.00000     4.52 s    -10.28
  p    2.5276   0.7903   -0.0201   0.0006   0.00055 -0.00002    -0.03 ns     0.05
  d   20.3153   4.6042   -0.1979   0.0841   0.04710 -0.00099    -0.72 cor  -10.23
  f    0.3822   0.0612   -0.0018   0.0001  -0.00034 -0.00000   -0.00
 sum  23.4570   6.0874   -0.2195   0.0855   0.04731 -0.00101     3.77 v+c   -6.46
 E_band         3.48099380 [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    0.2035   1.0477    0.0012  -0.0003  -0.00000  0.00000    -0.60 s      0.06
  p    1.7484   1.5396    0.0003  -0.0016   0.00029  0.00001     0.01 ns     0.00
  d    1.8488   0.3437   -0.0065  -0.0000  -0.00141 -0.00003    -0.00 cor    0.06
  f    0.3858   0.0607   -0.0021   0.0000  -0.00036 -0.00000   -0.00
 sum   4.1865   2.9917   -0.0071  -0.0018  -0.00147 -0.00003    -0.59 v+c   -0.52
 E_band         1.28071095 [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    0.2325   0.5593    0.0005  -0.0005  -0.00000  0.00000    -2.49 s      1.54
  p    2.6957   0.6913   -0.0213  -0.0011   0.00048 -0.00001     0.00 ns    -0.01
  d   14.8581   2.5961   -0.0669  -0.0110   0.00711 -0.00007     0.02 cor    1.53
  f    0.4144   0.0673   -0.0022   0.0000  -0.00037 -0.00000   -0.00
 sum  18.2007   3.9141   -0.0898  -0.0125   0.00722 -0.00008    -2.48 v+c   -0.95
 E_band         2.18741688 [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    0.2295   0.6010    0.0007  -0.0009  -0.00000  0.00000    -4.43 s      4.68
  p    2.5613   0.7541   -0.0169  -0.0018   0.00046  0.00000     0.02 ns    -0.02
  d   18.5611   3.5877    0.0103  -0.0371   0.00266  0.00049     0.26 cor    4.65
  f    0.3978   0.0641   -0.0023   0.0000  -0.00036 -0.00000   -0.00
 sum  21.7496   5.0069   -0.0081  -0.0398   0.00277  0.00049    -4.15 v+c    0.50
 E_band         2.83511735 [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    0.2318   0.6317    0.0004   0.0007  -0.00000 -0.00000     4.52 s    -10.28
  p    2.5276   0.7903   -0.0201   0.0006   0.00055 -0.00002    -0.03 ns     0.05
  d   20.3153   4.6042   -0.1979   0.0841   0.04710 -0.00099    -0.72 cor  -10.23
  f    0.3822   0.0612   -0.0018   0.0001  -0.00034 -0.00000   -0.00
 sum  23.4570   6.0874   -0.2195   0.0855   0.04731 -0.00101     3.77 v+c   -6.46
 E_band         3.48099389 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7969   9.0000             0.0157           -0.00031
 E_band         4.89211952 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991678317991779     
 <SCF>:   QEL    21.914079888940837     
 <SCF>:   QEL    23.006863135892516     
 <SCF>:   QEL    24.087378592955147     
 <SCF>:   QEL    12.991678315628906     
 <SCF>:   QEL    21.914079878435587     
 <SCF>:   QEL    23.006863123380494     
 <SCF>:   QEL    24.087378746774728     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99168  -0.00832   0.00000    1  -0.00000   0.00000
       2   721  22  21.91408  -0.08592   0.00000    1  -0.00000   0.00000
       3   721  23  23.00686   0.00686   0.00000    1  -0.00000   0.00000
       4   721  24  24.08738   0.08738  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99168  -0.00832   0.00000    2   0.00000  -0.00000
       6   721  22  21.91408  -0.08592   0.00000    2   0.00000  -0.00000
       7   721  23  23.00686   0.00686   0.00000    2   0.00000  -0.00000
       8   721  24  24.08738   0.08738  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29807937

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750631
 *******************************************************************************

     rms-error for type  1:  V =  1.9009D-03     B =  5.1706D-04
     rms-error for type  2:  V =  3.3784D-03     B =  1.5517D-03
     rms-error for type  3:  V =  1.0559D-03     B =  2.4282D-03
     rms-error for type  4:  V =  1.7254D-03     B =  2.2255D-03
     rms-error for type  5:  V =  1.9011D-03     B =  5.1706D-04
     rms-error for type  6:  V =  3.3779D-03     B =  1.5517D-03
     rms-error for type  7:  V =  1.0563D-03     B =  2.4282D-03
     rms-error for type  8:  V =  1.7239D-03     B =  2.2255D-03
     iter.  26     average:  V =  3.3784D-03     B =  2.4282D-03

     execution time for last iteration        11.098 sec


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


 *******************************************************************************
  26 ERR 0.338E-02 0.243E-02 EF  0.69785  0.00000 D  33.797 M   0.0157  -0.0003
     ETOT      -3090.29807937    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.649

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397981     2     2    core     -
          Al     1  13   2  s  1/2      -6.758354     2     4    core     -
          Al     1  13   2  p  1/2      -4.001515
          Al     1  13   2  p  3/2      -3.969177     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637816     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148385     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704241
          Ti     2  22   2  p  3/2     -31.281238     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382368     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697673
          Ti     2  22   3  p  3/2      -1.649492     6    18    core     -

          V      3  23   1  s  1/2    -392.046049     2     2    core     -
          V      3  23   2  s  1/2     -43.000383     2     4    core     -
          V      3  23   2  p  1/2     -36.124860
          V      3  23   2  p  3/2     -35.604558     6    10    core     -
          V      3  23   3  s  1/2      -3.944395     2    12    core     -
          V      3  23   3  p  1/2      -2.087674
          V      3  23   3  p  3/2      -2.026177     6    18    core     -

          Cr     4  24   1  s  1/2    -430.215904     2     2    core     -
          Cr     4  24   2  s  1/2     -48.058381     2     4    core     -
          Cr     4  24   2  p  1/2     -40.746947
          Cr     4  24   2  p  3/2     -40.113327     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495687     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465104
          Cr     4  24   3  p  3/2      -2.388355     6    18    core     -

          Al     5  13   1  s  1/2    -109.397981     2     2    core     -
          Al     5  13   2  s  1/2      -6.758354     2     4    core     -
          Al     5  13   2  p  1/2      -4.001515
          Al     5  13   2  p  3/2      -3.969177     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637816     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148385     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704241
          Ti     6  22   2  p  3/2     -31.281238     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382368     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697673
          Ti     6  22   3  p  3/2      -1.649492     6    18    core     -

          V      7  23   1  s  1/2    -392.046049     2     2    core     -
          V      7  23   2  s  1/2     -43.000383     2     4    core     -
          V      7  23   2  p  1/2     -36.124860
          V      7  23   2  p  3/2     -35.604558     6    10    core     -
          V      7  23   3  s  1/2      -3.944395     2    12    core     -
          V      7  23   3  p  1/2      -2.087674
          V      7  23   3  p  3/2      -2.026177     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215904     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058381     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746947
          Cr     8  24   2  p  3/2     -40.113327     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495687     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465104
          Cr     8  24   3  p  3/2      -2.388355     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39799324      -345273.932    -0.997
   1   1s1/2  1/2  -1   2    -109.39796825       345273.988     0.997
                                                      0.055    -0.000

   1   2s1/2 -1/2  -1  12      -6.75836945       -23343.595    -1.000
   1   2s1/2  1/2  -1   3      -6.75833895        23343.602     1.000
                                                      0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.96919634        -3545.449    -1.000
   1   2p3/2 -1/2  -2   4      -3.96918367        -1182.981    -0.332
   1   2p1/2 -1/2   1   5      -4.00150883        -6006.671     0.332
   1   2p3/2  1/2  -2   3      -3.96917101         1180.658     0.334
   1   2p1/2  1/2   1   3      -4.00152148         6008.987    -0.334
   1   2p3/2  3/2  -2   3      -3.96915835         3545.456     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.062
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63781929     -1761356.171    -0.992
   2   1s1/2  1/2  -1   2    -355.63781241      1761356.213     0.992
                                                      0.042    -0.000

   2   2s1/2 -1/2  -1   8     -38.14853717      -154130.326    -0.999
   2   2s1/2  1/2  -1   3     -38.14823370       154131.963     0.999
                                                      1.637    -0.000

   2   2p3/2 -3/2  -2  10     -31.28135934       -25846.470    -0.998
   2   2p3/2 -1/2  -2   3     -31.28127855        -8619.673    -0.332
   2   2p1/2 -1/2   1   5     -31.70420162       -45064.338     0.331
   2   2p3/2  1/2  -2   3     -31.28119780         8611.407     0.333
   2   2p1/2  1/2   1   3     -31.70428083        45072.324    -0.332
   2   2p3/2  3/2  -2   3     -31.28111707        25846.748     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38282037       -21238.808    -1.000
   2   3s1/2  1/2  -1   3      -3.38191616        21238.653     1.000
                                                     -0.154     0.000

   2   3p3/2 -3/2  -2  14      -1.64994233        -2970.442    -1.000
   2   3p3/2 -1/2  -2   4      -1.64963860        -1006.141    -0.316
   2   3p1/2 -1/2   1   5      -1.69752626        -5178.022     0.316
   2   3p3/2  1/2  -2   3      -1.64933867          974.988     0.350
   2   3p1/2  1/2   1   3      -1.69782646         5209.202    -0.350
   2   3p3/2  3/2  -2   3      -1.64904241         2970.407     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.514
                                      (S)             1.525
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000749

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04605393     -2023735.303    -0.991
   3   1s1/2  1/2  -1   2    -392.04604461      2023735.476     0.991
                                                      0.173    -0.000

   3   2s1/2 -1/2  -1   7     -43.00097503      -180157.445    -0.998
   3   2s1/2  1/2  -1   3     -42.99979156       180163.959     0.998
                                                      6.514    -0.000

   3   2p3/2 -3/2  -2   9     -35.60502402       -30276.092    -0.998
   3   2p3/2 -1/2  -2   3     -35.60471270       -10107.417    -0.331
   3   2p1/2 -1/2   1   5     -36.12470820       -52999.774     0.330
   3   2p3/2  1/2  -2   3     -35.60440174        10077.091     0.334
   3   2p1/2  1/2   1   3     -36.12501270        53028.984    -0.333
   3   2p3/2  3/2  -2   3     -35.60409115        30277.194     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94593573       -25402.567    -1.000
   3   3s1/2  1/2  -1   3      -3.94285453        25400.531     1.000
                                                     -2.036     0.000

   3   3p3/2 -3/2  -2  14      -2.02768618        -3602.733    -1.000
   3   3p3/2 -1/2  -2   4      -2.02664662        -1254.119    -0.289
   3   3p1/2 -1/2   1   5      -2.08720314        -6274.175     0.288
   3   3p3/2  1/2  -2   4      -2.02564167         1154.650     0.376
   3   3p1/2  1/2   1   4      -2.08821104         6374.102    -0.376
   3   3p3/2  3/2  -2   3      -2.02466808         3602.266     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.627
                                      (S)             4.651
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000873

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21590296     -2312164.523    -0.990
   4   1s1/2  1/2  -1   2    -430.21590509      2312164.026     0.990
                                                     -0.497     0.000

   4   2s1/2 -1/2  -1   7     -48.05677935      -209123.987    -0.998
   4   2s1/2  1/2  -1   3     -48.05998218       209106.008     0.998
                                                    -17.979     0.000

   4   2p3/2 -3/2  -2   9     -40.11207592       -35189.376    -0.998
   4   2p3/2 -1/2  -2   4     -40.11290818       -11690.664    -0.336
   4   2p1/2 -1/2   1   5     -40.74735710       -61922.498     0.335
   4   2p3/2  1/2  -2   3     -40.11374258        11768.360     0.329
   4   2p1/2  1/2   1   3     -40.74654136        61847.882    -0.328
   4   2p3/2  3/2  -2   3     -40.11457914        35186.342     0.998
                                                      0.046     0.000

   4   3s1/2 -1/2  -1  11      -4.49195164       -29942.887    -1.000
   4   3s1/2  1/2  -1   3      -4.49942322        29951.269     1.000
                                                      8.382    -0.000

   4   3p3/2 -3/2  -2  14      -2.38473524        -4285.337    -1.000
   4   3p3/2 -1/2  -2   4      -2.38700109        -1330.194    -0.413
   4   3p1/2 -1/2   1   5      -2.46646474        -7665.029     0.413
   4   3p3/2  1/2  -2   4      -2.38940489         1558.586     0.245
   4   3p1/2  1/2   1   4      -2.46404890         7434.738    -0.245
   4   3p3/2  3/2  -2   3      -2.39197534         4287.234     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -10.049
                                      (S)           -10.094
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000719

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39799324      -345273.932    -0.997
   5   1s1/2  1/2  -1   2    -109.39796825       345273.988     0.997
                                                      0.055    -0.000

   5   2s1/2 -1/2  -1  12      -6.75836945       -23343.595    -1.000
   5   2s1/2  1/2  -1   3      -6.75833895        23343.602     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.96919634        -3545.449    -1.000
   5   2p3/2 -1/2  -2   4      -3.96918367        -1182.981    -0.332
   5   2p1/2 -1/2   1   5      -4.00150883        -6006.671     0.332
   5   2p3/2  1/2  -2   3      -3.96917101         1180.658     0.334
   5   2p1/2  1/2   1   3      -4.00152148         6008.987    -0.334
   5   2p3/2  3/2  -2   3      -3.96915835         3545.456     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.062
  *********************************************************


          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    -355.63781929     -1761356.171    -0.992
   6   1s1/2  1/2  -1   2    -355.63781241      1761356.213     0.992
                                                      0.042    -0.000

   6   2s1/2 -1/2  -1   8     -38.14853717      -154130.326    -0.999
   6   2s1/2  1/2  -1   3     -38.14823370       154131.963     0.999
                                                      1.637    -0.000

   6   2p3/2 -3/2  -2  10     -31.28135934       -25846.470    -0.998
   6   2p3/2 -1/2  -2   3     -31.28127855        -8619.673    -0.332
   6   2p1/2 -1/2   1   5     -31.70420162       -45064.338     0.331
   6   2p3/2  1/2  -2   3     -31.28119780         8611.407     0.333
   6   2p1/2  1/2   1   3     -31.70428083        45072.324    -0.332
   6   2p3/2  3/2  -2   3     -31.28111707        25846.748     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38282037       -21238.808    -1.000
   6   3s1/2  1/2  -1   3      -3.38191616        21238.653     1.000
                                                     -0.154     0.000

   6   3p3/2 -3/2  -2  14      -1.64994233        -2970.442    -1.000
   6   3p3/2 -1/2  -2   4      -1.64963860        -1006.141    -0.316
   6   3p1/2 -1/2   1   5      -1.69752626        -5178.022     0.316
   6   3p3/2  1/2  -2   3      -1.64933867          974.988     0.350
   6   3p1/2  1/2   1   3      -1.69782646         5209.202    -0.350
   6   3p3/2  3/2  -2   3      -1.64904241         2970.407     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.514
                                      (S)             1.525
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000749

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04605393     -2023735.303    -0.991
   7   1s1/2  1/2  -1   2    -392.04604461      2023735.476     0.991
                                                      0.173    -0.000

   7   2s1/2 -1/2  -1   7     -43.00097503      -180157.445    -0.998
   7   2s1/2  1/2  -1   3     -42.99979156       180163.959     0.998
                                                      6.514    -0.000

   7   2p3/2 -3/2  -2   9     -35.60502402       -30276.092    -0.998
   7   2p3/2 -1/2  -2   3     -35.60471270       -10107.417    -0.331
   7   2p1/2 -1/2   1   5     -36.12470820       -52999.774     0.330
   7   2p3/2  1/2  -2   3     -35.60440174        10077.091     0.334
   7   2p1/2  1/2   1   3     -36.12501270        53028.984    -0.333
   7   2p3/2  3/2  -2   3     -35.60409115        30277.194     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94593573       -25402.567    -1.000
   7   3s1/2  1/2  -1   3      -3.94285453        25400.531     1.000
                                                     -2.036     0.000

   7   3p3/2 -3/2  -2  14      -2.02768618        -3602.733    -1.000
   7   3p3/2 -1/2  -2   4      -2.02664662        -1254.119    -0.289
   7   3p1/2 -1/2   1   5      -2.08720314        -6274.175     0.288
   7   3p3/2  1/2  -2   4      -2.02564167         1154.650     0.376
   7   3p1/2  1/2   1   4      -2.08821104         6374.102    -0.376
   7   3p3/2  3/2  -2   3      -2.02466808         3602.266     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.627
                                      (S)             4.651
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000873

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21590296     -2312164.523    -0.990
   8   1s1/2  1/2  -1   2    -430.21590509      2312164.026     0.990
                                                     -0.497     0.000

   8   2s1/2 -1/2  -1   7     -48.05677934      -209123.987    -0.998
   8   2s1/2  1/2  -1   3     -48.05998218       209106.008     0.998
                                                    -17.979     0.000

   8   2p3/2 -3/2  -2   9     -40.11207591       -35189.376    -0.998
   8   2p3/2 -1/2  -2   4     -40.11290818       -11690.664    -0.336
   8   2p1/2 -1/2   1   5     -40.74735709       -61922.498     0.335
   8   2p3/2  1/2  -2   3     -40.11374258        11768.360     0.329
   8   2p1/2  1/2   1   3     -40.74654135        61847.882    -0.328
   8   2p3/2  3/2  -2   3     -40.11457914        35186.342     0.998
                                                      0.046     0.000

   8   3s1/2 -1/2  -1  11      -4.49195163       -29942.887    -1.000
   8   3s1/2  1/2  -1   3      -4.49942322        29951.269     1.000
                                                      8.382    -0.000

   8   3p3/2 -3/2  -2  14      -2.38473524        -4285.337    -1.000
   8   3p3/2 -1/2  -2   4      -2.38700109        -1330.194    -0.413
   8   3p1/2 -1/2   1   5      -2.46646474        -7665.029     0.413
   8   3p3/2  1/2  -2   4      -2.38940489         1558.586     0.245
   8   3p1/2  1/2   1   4      -2.46404890         7434.738    -0.245
   8   3p3/2  3/2  -2   3      -2.39197534         4287.234     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -10.049
                                      (S)           -10.094
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000719


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319103556
                  INT       -0.0319103556     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000803713
                  INT       -0.0000803713     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000016778
                  INT       -0.0000016778     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407187528
                  INT       -0.0407187528     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005678086
                  INT       -0.0005678086     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000294600
                  INT       -0.0000294600     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225326399
                  INT       -0.0225326399     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014144675
                  INT       -0.0014144675     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000170370
                  INT        0.0000170370     RAT   1.0000000000
 IT   4  charge   DNS       -0.0012392431
                  INT       -0.0012392431     RAT   1.0000000000
 IT   4  spin     DNS        0.0009977848
                  INT        0.0009977848     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000185393
                  INT       -0.0000185393     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319103556
                  INT       -0.0319103556     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000803713
                  INT       -0.0000803713     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000016778
                  INT       -0.0000016778     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407187528
                  INT       -0.0407187528     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005678086
                  INT       -0.0005678086     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000294600
                  INT       -0.0000294600     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225326400
                  INT       -0.0225326400     RAT   1.0000000000
 IT   7  spin     DNS       -0.0014144675
                  INT       -0.0014144675     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000170370
                  INT        0.0000170370     RAT   1.0000000000
 IT   8  charge   DNS       -0.0012392442
                  INT       -0.0012392442     RAT   1.0000000000
 IT   8  spin     DNS        0.0009977848
                  INT        0.0009977848     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000185393
                  INT       -0.0000185393     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000581869
 <SCF>:     TOTDOSEF    33.7950435039  TOTDOSEFX   33.7950435039

 <CHRDNS>:  TOTNOS       9.0000581869  DQ           0.0000581869
 <CHRDNS>:  TOTDOS      33.7950435039  TOTDOSX     33.7950435039


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005819 els.
 E_F CORRECTION     -0.00000172
 NEW FERMI ENERGY    0.69785280


  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    0.2035   1.0477    0.0011  -0.0002  -0.00000  0.00000    -0.58 s      0.06
  p    1.7482   1.5396    0.0005  -0.0016   0.00029  0.00001     0.01 ns     0.00
  d    1.8488   0.3437   -0.0063  -0.0000  -0.00138 -0.00003    -0.00 cor    0.06
  f    0.3857   0.0607   -0.0021   0.0000  -0.00036 -0.00000   -0.00
 sum   4.1863   2.9917   -0.0068  -0.0018  -0.00145 -0.00003    -0.57 v+c   -0.50
 E_band         1.28070516 [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    0.2325   0.5593    0.0006  -0.0005  -0.00000  0.00000    -2.45 s      1.53
  p    2.6955   0.6913   -0.0207  -0.0011   0.00047 -0.00001     0.00 ns    -0.01
  d   14.8578   2.5961   -0.0651  -0.0108   0.00701 -0.00007     0.02 cor    1.51
  f    0.4144   0.0673   -0.0022   0.0000  -0.00036 -0.00000   -0.00
 sum  18.2001   3.9141   -0.0873  -0.0124   0.00712 -0.00008    -2.43 v+c   -0.92
 E_band         2.18740386 [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    0.2295   0.6010    0.0007  -0.0009  -0.00000  0.00000    -4.38 s      4.65
  p    2.5611   0.7541   -0.0163  -0.0018   0.00045  0.00000     0.02 ns    -0.02
  d   18.5603   3.5877    0.0113  -0.0368   0.00254  0.00049     0.26 cor    4.63
  f    0.3978   0.0641   -0.0022  -0.0000  -0.00036 -0.00000   -0.00
 sum  21.7486   5.0068   -0.0065  -0.0395   0.00264  0.00049    -4.10 v+c    0.52
 E_band         2.83510255 [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    0.2318   0.6317    0.0004   0.0007  -0.00000 -0.00000     4.45 s    -10.09
  p    2.5273   0.7903   -0.0195   0.0006   0.00054 -0.00002    -0.03 ns     0.04
  d   20.3137   4.6042   -0.1936   0.0827   0.04630 -0.00097    -0.71 cor  -10.05
  f    0.3822   0.0612   -0.0018   0.0001  -0.00033 -0.00000   -0.00
 sum  23.4551   6.0874   -0.2145   0.0840   0.04650 -0.00099     3.71 v+c   -6.34
 E_band         3.48100836 [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    0.2035   1.0477    0.0011  -0.0002  -0.00000  0.00000    -0.58 s      0.06
  p    1.7482   1.5396    0.0005  -0.0016   0.00029  0.00001     0.01 ns     0.00
  d    1.8488   0.3437   -0.0063  -0.0000  -0.00138 -0.00003    -0.00 cor    0.06
  f    0.3857   0.0607   -0.0021   0.0000  -0.00036 -0.00000   -0.00
 sum   4.1863   2.9917   -0.0068  -0.0018  -0.00145 -0.00003    -0.57 v+c   -0.50
 E_band         1.28070516 [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    0.2325   0.5593    0.0006  -0.0005  -0.00000  0.00000    -2.45 s      1.53
  p    2.6955   0.6913   -0.0207  -0.0011   0.00047 -0.00001     0.00 ns    -0.01
  d   14.8578   2.5961   -0.0651  -0.0108   0.00701 -0.00007     0.02 cor    1.51
  f    0.4144   0.0673   -0.0022   0.0000  -0.00036 -0.00000   -0.00
 sum  18.2001   3.9141   -0.0873  -0.0124   0.00712 -0.00008    -2.43 v+c   -0.92
 E_band         2.18740386 [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    0.2295   0.6010    0.0007  -0.0009  -0.00000  0.00000    -4.38 s      4.65
  p    2.5611   0.7541   -0.0163  -0.0018   0.00045  0.00000     0.02 ns    -0.02
  d   18.5603   3.5877    0.0113  -0.0368   0.00254  0.00049     0.26 cor    4.63
  f    0.3978   0.0641   -0.0022  -0.0000  -0.00036 -0.00000   -0.00
 sum  21.7486   5.0068   -0.0065  -0.0395   0.00264  0.00049    -4.10 v+c    0.52
 E_band         2.83510255 [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    0.2318   0.6317    0.0004   0.0007  -0.00000 -0.00000     4.45 s    -10.09
  p    2.5273   0.7903   -0.0195   0.0006   0.00054 -0.00002    -0.03 ns     0.04
  d   20.3137   4.6042   -0.1936   0.0827   0.04630 -0.00097    -0.71 cor  -10.05
  f    0.3822   0.0612   -0.0018   0.0001  -0.00033 -0.00000   -0.00
 sum  23.4551   6.0874   -0.2145   0.0840   0.04650 -0.00099     3.71 v+c   -6.34
 E_band         3.48100834 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7950   9.0000             0.0152           -0.00030
 E_band         4.89210996 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991674461588289     
 <SCF>:   QEL    21.914060085195899     
 <SCF>:   QEL    23.006844024223479     
 <SCF>:   QEL    24.087421444916576     
 <SCF>:   QEL    12.991674462174462     
 <SCF>:   QEL    21.914060087805296     
 <SCF>:   QEL    23.006844027306325     
 <SCF>:   QEL    24.087421406789638     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99167  -0.00833  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91406  -0.08594  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00684   0.00684   0.00000    1   0.00000  -0.00000
       4   721  24  24.08742   0.08742   0.00000    1   0.00000  -0.00000
       5   721  13  12.99167  -0.00833   0.00000    2  -0.00000   0.00000
       6   721  22  21.91406  -0.08594  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00684   0.00684   0.00000    2  -0.00000   0.00000
       8   721  24  24.08742   0.08742   0.00000    2  -0.00000   0.00000

     total energy       -3090.29807997

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750631
 *******************************************************************************

     rms-error for type  1:  V =  1.8636D-03     B =  5.1405D-04
     rms-error for type  2:  V =  3.0520D-03     B =  1.5537D-03
     rms-error for type  3:  V =  1.2857D-03     B =  2.4380D-03
     rms-error for type  4:  V =  1.1843D-03     B =  2.1756D-03
     rms-error for type  5:  V =  1.8635D-03     B =  5.1405D-04
     rms-error for type  6:  V =  3.0521D-03     B =  1.5537D-03
     rms-error for type  7:  V =  1.2856D-03     B =  2.4380D-03
     rms-error for type  8:  V =  1.1846D-03     B =  2.1756D-03
     iter.  27     average:  V =  3.0521D-03     B =  2.4380D-03

     execution time for last iteration        11.088 sec


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


 *******************************************************************************
  27 ERR 0.305E-02 0.244E-02 EF  0.69785 -0.00000 D  33.795 M   0.0152  -0.0003
     ETOT      -3090.29807997    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397889     2     2    core     -
          Al     1  13   2  s  1/2      -6.758273     2     4    core     -
          Al     1  13   2  p  1/2      -4.001441
          Al     1  13   2  p  3/2      -3.969103     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637617     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148390     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704224
          Ti     2  22   2  p  3/2     -31.281223     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697697
          Ti     2  22   3  p  3/2      -1.649516     6    18    core     -

          V      3  23   1  s  1/2    -392.045574     2     2    core     -
          V      3  23   2  s  1/2     -43.000203     2     4    core     -
          V      3  23   2  p  1/2     -36.124645
          V      3  23   2  p  3/2     -35.604345     6    10    core     -
          V      3  23   3  s  1/2      -3.944390     2    12    core     -
          V      3  23   3  p  1/2      -2.087669
          V      3  23   3  p  3/2      -2.026172     6    18    core     -

          Cr     4  24   1  s  1/2    -430.214966     2     2    core     -
          Cr     4  24   2  s  1/2     -48.058012     2     4    core     -
          Cr     4  24   2  p  1/2     -40.746506
          Cr     4  24   2  p  3/2     -40.112892     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495667     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465084
          Cr     4  24   3  p  3/2      -2.388336     6    18    core     -

          Al     5  13   1  s  1/2    -109.397889     2     2    core     -
          Al     5  13   2  s  1/2      -6.758273     2     4    core     -
          Al     5  13   2  p  1/2      -4.001441
          Al     5  13   2  p  3/2      -3.969103     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637617     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148390     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704224
          Ti     6  22   2  p  3/2     -31.281223     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382399     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697697
          Ti     6  22   3  p  3/2      -1.649516     6    18    core     -

          V      7  23   1  s  1/2    -392.045574     2     2    core     -
          V      7  23   2  s  1/2     -43.000203     2     4    core     -
          V      7  23   2  p  1/2     -36.124645
          V      7  23   2  p  3/2     -35.604345     6    10    core     -
          V      7  23   3  s  1/2      -3.944390     2    12    core     -
          V      7  23   3  p  1/2      -2.087669
          V      7  23   3  p  3/2      -2.026172     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214966     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058012     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746506
          Cr     8  24   2  p  3/2     -40.112892     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495667     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465084
          Cr     8  24   3  p  3/2      -2.388336     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39790101      -345273.799    -0.997
   1   1s1/2  1/2  -1   2    -109.39787616       345273.854     0.997
                                                      0.054    -0.000

   1   2s1/2 -1/2  -1  12      -6.75828837       -23343.628    -1.000
   1   2s1/2  1/2  -1   3      -6.75825806        23343.634     1.000
                                                      0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96912224        -3545.453    -1.000
   1   2p3/2 -1/2  -2   4      -3.96910967        -1182.972    -0.332
   1   2p1/2 -1/2   1   5      -4.00143498        -6006.688     0.332
   1   2p3/2  1/2  -2   3      -3.96909712         1180.670     0.334
   1   2p1/2  1/2   1   3      -4.00144752         6008.984    -0.334
   1   2p3/2  3/2  -2   3      -3.96908458         3545.460     1.000
                                                      0.000     0.000

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


          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    -355.63762087     -1761355.846    -0.992
   2   1s1/2  1/2  -1   2    -355.63761402      1761355.885     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.14853546      -154130.027    -0.999
   2   2s1/2  1/2  -1   3     -38.14824483       154131.593     0.999
                                                      1.566    -0.000

   2   2p3/2 -3/2  -2  10     -31.28133877       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.28126138        -8619.472    -0.332
   2   2p1/2 -1/2   1   5     -31.70418632       -45064.367     0.331
   2   2p3/2  1/2  -2   3     -31.28118402         8611.553     0.333
   2   2p1/2  1/2   1   3     -31.70426220        45072.018    -0.332
   2   2p3/2  3/2  -2   3     -31.28110669        25846.662     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38283158       -21239.011    -1.000
   2   3s1/2  1/2  -1   3      -3.38196599        21238.865     1.000
                                                     -0.147     0.000

   2   3p3/2 -3/2  -2  14      -1.64994633        -2970.484    -1.000
   2   3p3/2 -1/2  -2   4      -1.64965571        -1005.455    -0.317
   2   3p1/2 -1/2   1   5      -1.69755625        -5178.796     0.317
   2   3p3/2  1/2  -2   3      -1.64936858          975.632     0.349
   2   3p1/2  1/2   1   3      -1.69784364         5208.644    -0.349
   2   3p3/2  3/2  -2   3      -1.64908482         2970.450     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.448
                                      (S)             1.459
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000716

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04557817     -2023734.852    -0.991
   3   1s1/2  1/2  -1   2    -392.04556886      2023735.019     0.991
                                                      0.166    -0.000

   3   2s1/2 -1/2  -1   7     -43.00077251      -180156.967    -0.998
   3   2s1/2  1/2  -1   3     -42.99963335       180163.235     0.998
                                                      6.268    -0.000

   3   2p3/2 -3/2  -2   9     -35.60479366       -30275.979    -0.998
   3   2p3/2 -1/2  -2   3     -35.60449398       -10106.803    -0.331
   3   2p1/2 -1/2   1   5     -36.12449832       -53000.087     0.330
   3   2p3/2  1/2  -2   3     -35.60419463        10077.609     0.334
   3   2p1/2  1/2   1   3     -36.12479146        53028.208    -0.333
   3   2p3/2  3/2  -2   3     -35.60389561        30277.038     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94587322       -25402.443    -1.000
   3   3s1/2  1/2  -1   3      -3.94290761        25400.486     1.000
                                                     -1.957     0.000

   3   3p3/2 -3/2  -2  14      -2.02762490        -3602.707    -1.000
   3   3p3/2 -1/2  -2   4      -2.02662553        -1251.985    -0.290
   3   3p1/2 -1/2   1   5      -2.08721453        -6276.282     0.290
   3   3p3/2  1/2  -2   4      -2.02565818         1156.251     0.374
   3   3p1/2  1/2   1   4      -2.08818472         6372.455    -0.374
   3   3p3/2  3/2  -2   3      -2.02471994         3602.257     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.453
                                      (S)             4.477
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000841

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21496487     -2312163.707    -0.990
   4   1s1/2  1/2  -1   2    -430.21496779      2312163.201     0.990
                                                     -0.505     0.000

   4   2s1/2 -1/2  -1   7     -48.05639168      -209122.854    -0.998
   4   2s1/2  1/2  -1   3     -48.05963227       209104.675     0.998
                                                    -18.179     0.000

   4   2p3/2 -3/2  -2   9     -40.11162536       -35189.117    -0.998
   4   2p3/2 -1/2  -2   4     -40.11246755       -11690.113    -0.336
   4   2p1/2 -1/2   1   5     -40.74692087       -61922.457     0.335
   4   2p3/2  1/2  -2   3     -40.11331192        11768.738     0.329
   4   2p1/2  1/2   1   3     -40.74609536        61846.947    -0.328
   4   2p3/2  3/2  -2   3     -40.11415850        35186.049     0.998
                                                      0.046     0.000

   4   3s1/2 -1/2  -1  11      -4.49188458       -29942.646    -1.000
   4   3s1/2  1/2  -1   3      -4.49944938        29951.053     1.000
                                                      8.408    -0.000

   4   3p3/2 -3/2  -2  14      -2.38466954        -4285.285    -1.000
   4   3p3/2 -1/2  -2   4      -2.38696256        -1329.106    -0.414
   4   3p1/2 -1/2   1   5      -2.46646366        -7666.015     0.414
   4   3p3/2  1/2  -2   4      -2.38939691         1560.444     0.244
   4   3p1/2  1/2   1   4      -2.46401723         7432.773    -0.244
   4   3p3/2  3/2  -2   3      -2.39200238         4287.188     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -10.231
                                      (S)           -10.276
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000735

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39790100      -345273.799    -0.997
   5   1s1/2  1/2  -1   2    -109.39787616       345273.854     0.997
                                                      0.054    -0.000

   5   2s1/2 -1/2  -1  12      -6.75828837       -23343.628    -1.000
   5   2s1/2  1/2  -1   3      -6.75825806        23343.634     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.96912224        -3545.453    -1.000
   5   2p3/2 -1/2  -2   4      -3.96910967        -1182.972    -0.332
   5   2p1/2 -1/2   1   5      -4.00143498        -6006.688     0.332
   5   2p3/2  1/2  -2   3      -3.96909712         1180.670     0.334
   5   2p1/2  1/2   1   3      -4.00144752         6008.984    -0.334
   5   2p3/2  3/2  -2   3      -3.96908458         3545.460     1.000
                                                      0.000     0.000

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


          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    -355.63762087     -1761355.846    -0.992
   6   1s1/2  1/2  -1   2    -355.63761402      1761355.885     0.992
                                                      0.039    -0.000

   6   2s1/2 -1/2  -1   8     -38.14853546      -154130.027    -0.999
   6   2s1/2  1/2  -1   3     -38.14824483       154131.593     0.999
                                                      1.566    -0.000

   6   2p3/2 -3/2  -2  10     -31.28133877       -25846.397    -0.998
   6   2p3/2 -1/2  -2   3     -31.28126138        -8619.472    -0.332
   6   2p1/2 -1/2   1   5     -31.70418632       -45064.367     0.331
   6   2p3/2  1/2  -2   3     -31.28118402         8611.553     0.333
   6   2p1/2  1/2   1   3     -31.70426220        45072.018    -0.332
   6   2p3/2  3/2  -2   3     -31.28110668        25846.662     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38283158       -21239.011    -1.000
   6   3s1/2  1/2  -1   3      -3.38196599        21238.865     1.000
                                                     -0.147     0.000

   6   3p3/2 -3/2  -2  14      -1.64994632        -2970.484    -1.000
   6   3p3/2 -1/2  -2   4      -1.64965571        -1005.455    -0.317
   6   3p1/2 -1/2   1   5      -1.69755625        -5178.796     0.317
   6   3p3/2  1/2  -2   3      -1.64936858          975.632     0.349
   6   3p1/2  1/2   1   3      -1.69784364         5208.644    -0.349
   6   3p3/2  3/2  -2   3      -1.64908482         2970.450     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.448
                                      (S)             1.459
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000716

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04557817     -2023734.852    -0.991
   7   1s1/2  1/2  -1   2    -392.04556886      2023735.019     0.991
                                                      0.166    -0.000

   7   2s1/2 -1/2  -1   7     -43.00077251      -180156.967    -0.998
   7   2s1/2  1/2  -1   3     -42.99963335       180163.235     0.998
                                                      6.268    -0.000

   7   2p3/2 -3/2  -2   9     -35.60479366       -30275.979    -0.998
   7   2p3/2 -1/2  -2   3     -35.60449397       -10106.803    -0.331
   7   2p1/2 -1/2   1   5     -36.12449831       -53000.087     0.330
   7   2p3/2  1/2  -2   3     -35.60419462        10077.609     0.334
   7   2p1/2  1/2   1   3     -36.12479145        53028.208    -0.333
   7   2p3/2  3/2  -2   3     -35.60389561        30277.038     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94587322       -25402.443    -1.000
   7   3s1/2  1/2  -1   3      -3.94290761        25400.486     1.000
                                                     -1.957     0.000

   7   3p3/2 -3/2  -2  14      -2.02762489        -3602.707    -1.000
   7   3p3/2 -1/2  -2   4      -2.02662553        -1251.985    -0.290
   7   3p1/2 -1/2   1   5      -2.08721452        -6276.282     0.290
   7   3p3/2  1/2  -2   4      -2.02565818         1156.251     0.374
   7   3p1/2  1/2   1   4      -2.08818471         6372.455    -0.374
   7   3p3/2  3/2  -2   3      -2.02471994         3602.257     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.453
                                      (S)             4.477
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000841

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21496489     -2312163.707    -0.990
   8   1s1/2  1/2  -1   2    -430.21496781      2312163.201     0.990
                                                     -0.505     0.000

   8   2s1/2 -1/2  -1   7     -48.05639170      -209122.854    -0.998
   8   2s1/2  1/2  -1   3     -48.05963229       209104.675     0.998
                                                    -18.179     0.000

   8   2p3/2 -3/2  -2   9     -40.11162538       -35189.117    -0.998
   8   2p3/2 -1/2  -2   4     -40.11246756       -11690.113    -0.336
   8   2p1/2 -1/2   1   5     -40.74692089       -61922.457     0.335
   8   2p3/2  1/2  -2   3     -40.11331194        11768.738     0.329
   8   2p1/2  1/2   1   3     -40.74609538        61846.947    -0.328
   8   2p3/2  3/2  -2   3     -40.11415852        35186.049     0.998
                                                      0.046     0.000

   8   3s1/2 -1/2  -1  11      -4.49188459       -29942.646    -1.000
   8   3s1/2  1/2  -1   3      -4.49944939        29951.053     1.000
                                                      8.408    -0.000

   8   3p3/2 -3/2  -2  14      -2.38466955        -4285.285    -1.000
   8   3p3/2 -1/2  -2   4      -2.38696258        -1329.106    -0.414
   8   3p1/2 -1/2   1   5      -2.46646368        -7666.015     0.414
   8   3p3/2  1/2  -2   4      -2.38939692         1560.444     0.244
   8   3p1/2  1/2   1   4      -2.46401725         7432.773    -0.244
   8   3p3/2  3/2  -2   3      -2.39200240         4287.188     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -10.231
                                      (S)           -10.276
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000735


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319105867
                  INT       -0.0319105867     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000818607
                  INT       -0.0000818607     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000015533
                  INT       -0.0000015533     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407222859
                  INT       -0.0407222859     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005586745
                  INT       -0.0005586745     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000311335
                  INT       -0.0000311335     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225328068
                  INT       -0.0225328068     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013997336
                  INT       -0.0013997336     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000147022
                  INT        0.0000147022     RAT   1.0000000000
 IT   4  charge   DNS       -0.0012420695
                  INT       -0.0012420695     RAT   1.0000000000
 IT   4  spin     DNS        0.0009939674
                  INT        0.0009939674     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000192649
                  INT       -0.0000192649     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319105868
                  INT       -0.0319105868     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000818607
                  INT       -0.0000818607     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000015533
                  INT       -0.0000015533     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407222862
                  INT       -0.0407222862     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005586743
                  INT       -0.0005586743     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000311335
                  INT       -0.0000311335     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225328053
                  INT       -0.0225328053     RAT   1.0000000000
 IT   7  spin     DNS       -0.0013997335
                  INT       -0.0013997335     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000147021
                  INT        0.0000147021     RAT   1.0000000000
 IT   8  charge   DNS       -0.0012420595
                  INT       -0.0012420595     RAT   1.0000000000
 IT   8  spin     DNS        0.0009939672
                  INT        0.0009939672     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000192649
                  INT       -0.0000192649     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000758588
 <SCF>:     TOTDOSEF    33.7954685230  TOTDOSEFX   33.7954685230

 <CHRDNS>:  TOTNOS       9.0000758588  DQ           0.0000758588
 <CHRDNS>:  TOTDOS      33.7954685230  TOTDOSX     33.7954685230


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00007586 els.
 E_F CORRECTION     -0.00000224
 NEW FERMI ENERGY    0.69785055


  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    0.2035   1.0477    0.0011  -0.0003  -0.00000  0.00000    -0.63 s      0.06
  p    1.7482   1.5396   -0.0003  -0.0016   0.00029  0.00001     0.01 ns     0.00
  d    1.8489   0.3437   -0.0065   0.0000  -0.00141 -0.00003    -0.00 cor    0.06
  f    0.3857   0.0607   -0.0022   0.0000  -0.00036 -0.00000   -0.00
 sum   4.1864   2.9917   -0.0078  -0.0018  -0.00148 -0.00003    -0.62 v+c   -0.56
 E_band         1.28069615 [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    0.2325   0.5593    0.0005  -0.0005  -0.00000  0.00000    -2.46 s      1.46
  p    2.6955   0.6913   -0.0220  -0.0010   0.00048 -0.00001     0.00 ns    -0.01
  d   14.8587   2.5961   -0.0687  -0.0106   0.00701 -0.00008     0.01 cor    1.45
  f    0.4144   0.0673   -0.0023   0.0000  -0.00037 -0.00000   -0.00
 sum  18.2011   3.9140   -0.0925  -0.0121   0.00712 -0.00009    -2.45 v+c   -1.00
 E_band         2.18738695 [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    0.2295   0.6010    0.0007  -0.0008  -0.00000  0.00000    -4.33 s      4.48
  p    2.5611   0.7541   -0.0177  -0.0017   0.00046  0.00000     0.02 ns    -0.02
  d   18.5605   3.5877    0.0057  -0.0359   0.00291  0.00047     0.25 cor    4.45
  f    0.3978   0.0641   -0.0023   0.0000  -0.00036 -0.00000   -0.00
 sum  21.7489   5.0068   -0.0136  -0.0384   0.00301  0.00047    -4.06 v+c    0.39
 E_band         2.83509473 [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    0.2318   0.6317    0.0003   0.0007  -0.00000 -0.00000     4.51 s    -10.28
  p    2.5273   0.7903   -0.0209   0.0007   0.00055 -0.00002    -0.03 ns     0.05
  d   20.3132   4.6042   -0.2008   0.0836   0.04681 -0.00099    -0.72 cor  -10.23
  f    0.3822   0.0612   -0.0019   0.0001  -0.00034 -0.00000   -0.00
 sum  23.4546   6.0875   -0.2233   0.0851   0.04702 -0.00100     3.76 v+c   -6.47
 E_band         3.48099745 [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    0.2035   1.0477    0.0011  -0.0003  -0.00000  0.00000    -0.63 s      0.06
  p    1.7482   1.5396   -0.0003  -0.0016   0.00029  0.00001     0.01 ns     0.00
  d    1.8489   0.3437   -0.0065   0.0000  -0.00141 -0.00003    -0.00 cor    0.06
  f    0.3857   0.0607   -0.0022   0.0000  -0.00036 -0.00000   -0.00
 sum   4.1864   2.9917   -0.0078  -0.0018  -0.00148 -0.00003    -0.62 v+c   -0.56
 E_band         1.28069615 [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    0.2325   0.5593    0.0005  -0.0005  -0.00000  0.00000    -2.46 s      1.46
  p    2.6955   0.6913   -0.0220  -0.0010   0.00048 -0.00001     0.00 ns    -0.01
  d   14.8587   2.5961   -0.0687  -0.0106   0.00701 -0.00008     0.01 cor    1.45
  f    0.4144   0.0673   -0.0023   0.0000  -0.00037 -0.00000   -0.00
 sum  18.2011   3.9140   -0.0925  -0.0121   0.00712 -0.00009    -2.45 v+c   -1.00
 E_band         2.18738694 [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    0.2295   0.6010    0.0007  -0.0008  -0.00000  0.00000    -4.33 s      4.48
  p    2.5611   0.7541   -0.0177  -0.0017   0.00046  0.00000     0.02 ns    -0.02
  d   18.5605   3.5877    0.0057  -0.0359   0.00291  0.00047     0.25 cor    4.45
  f    0.3978   0.0641   -0.0023   0.0000  -0.00036 -0.00000   -0.00
 sum  21.7489   5.0068   -0.0136  -0.0384   0.00301  0.00047    -4.06 v+c    0.39
 E_band         2.83509472 [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    0.2318   0.6317    0.0003   0.0007  -0.00000 -0.00000     4.51 s    -10.28
  p    2.5273   0.7903   -0.0209   0.0007   0.00055 -0.00002    -0.03 ns     0.05
  d   20.3132   4.6042   -0.2008   0.0836   0.04681 -0.00099    -0.72 cor  -10.23
  f    0.3822   0.0612   -0.0019   0.0001  -0.00034 -0.00000   -0.00
 sum  23.4546   6.0875   -0.2233   0.0851   0.04702 -0.00100     3.76 v+c   -6.47
 E_band         3.48099765 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7955   9.0000             0.0164           -0.00033
 E_band         4.89208768 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991676784114063     
 <SCF>:   QEL    21.914016048916267     
 <SCF>:   QEL    23.006844298491675     
 <SCF>:   QEL    24.087462717433542     
 <SCF>:   QEL    12.991676778555203     
 <SCF>:   QEL    21.914016024173211     
 <SCF>:   QEL    23.006844269205299     
 <SCF>:   QEL    24.087463079110719     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99168  -0.00832   0.00000    1  -0.00000   0.00000
       2   721  22  21.91402  -0.08598  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00684   0.00684  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08746   0.08746  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99168  -0.00832   0.00000    2   0.00000  -0.00000
       6   721  22  21.91402  -0.08598   0.00000    2   0.00000  -0.00000
       7   721  23  23.00684   0.00684  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08746   0.08746   0.00000    2   0.00000  -0.00000

     total energy       -3090.29807997

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750629
 *******************************************************************************

     rms-error for type  1:  V =  1.3365D-03     B =  4.6828D-04
     rms-error for type  2:  V =  2.0119D-03     B =  1.4281D-03
     rms-error for type  3:  V =  1.2794D-03     B =  2.2664D-03
     rms-error for type  4:  V =  6.4330D-04     B =  2.3505D-03
     rms-error for type  5:  V =  1.3369D-03     B =  4.6828D-04
     rms-error for type  6:  V =  2.0109D-03     B =  1.4281D-03
     rms-error for type  7:  V =  1.2805D-03     B =  2.2664D-03
     rms-error for type  8:  V =  6.4148D-04     B =  2.3505D-03
     iter.  28     average:  V =  2.0119D-03     B =  2.3505D-03

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  28 ERR 0.201E-02 0.235E-02 EF  0.69785 -0.00000 D  33.795 M   0.0164  -0.0003
     ETOT      -3090.29807997    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397833     2     2    core     -
          Al     1  13   2  s  1/2      -6.758203     2     4    core     -
          Al     1  13   2  p  1/2      -4.001378
          Al     1  13   2  p  3/2      -3.969040     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637503     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148435     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704252
          Ti     2  22   2  p  3/2     -31.281252     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382438     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697729
          Ti     2  22   3  p  3/2      -1.649547     6    18    core     -

          V      3  23   1  s  1/2    -392.045186     2     2    core     -
          V      3  23   2  s  1/2     -43.000068     2     4    core     -
          V      3  23   2  p  1/2     -36.124480
          V      3  23   2  p  3/2     -35.604182     6    10    core     -
          V      3  23   3  s  1/2      -3.944396     2    12    core     -
          V      3  23   3  p  1/2      -2.087675
          V      3  23   3  p  3/2      -2.026178     6    18    core     -

          Cr     4  24   1  s  1/2    -430.214254     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057778     2     4    core     -
          Cr     4  24   2  p  1/2     -40.746212
          Cr     4  24   2  p  3/2     -40.112603     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465090
          Cr     4  24   3  p  3/2      -2.388342     6    18    core     -

          Al     5  13   1  s  1/2    -109.397833     2     2    core     -
          Al     5  13   2  s  1/2      -6.758203     2     4    core     -
          Al     5  13   2  p  1/2      -4.001378
          Al     5  13   2  p  3/2      -3.969040     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637503     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148435     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704252
          Ti     6  22   2  p  3/2     -31.281252     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382438     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697729
          Ti     6  22   3  p  3/2      -1.649547     6    18    core     -

          V      7  23   1  s  1/2    -392.045186     2     2    core     -
          V      7  23   2  s  1/2     -43.000068     2     4    core     -
          V      7  23   2  p  1/2     -36.124480
          V      7  23   2  p  3/2     -35.604182     6    10    core     -
          V      7  23   3  s  1/2      -3.944396     2    12    core     -
          V      7  23   3  p  1/2      -2.087675
          V      7  23   3  p  3/2      -2.026178     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214254     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057778     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746212
          Cr     8  24   2  p  3/2     -40.112603     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495675     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465090
          Cr     8  24   3  p  3/2      -2.388342     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39784251      -345273.719    -0.997
   1   1s1/2  1/2  -1   2    -109.39782419       345273.763     0.997
                                                      0.044    -0.000

   1   2s1/2 -1/2  -1  12      -6.75821445       -23343.660    -1.000
   1   2s1/2  1/2  -1   3      -6.75819178        23343.666     1.000
                                                      0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96905451        -3545.460    -1.000
   1   2p3/2 -1/2  -2   4      -3.96904505        -1182.688    -0.332
   1   2p1/2 -1/2   1   5      -4.00137352        -6006.983     0.332
   1   2p3/2  1/2  -2   3      -3.96903561         1180.956     0.334
   1   2p1/2  1/2   1   3      -4.00138296         6008.710    -0.334
   1   2p3/2  3/2  -2   3      -3.96902616         3545.465     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63750665     -1761355.583    -0.992
   2   1s1/2  1/2  -1   2    -355.63750023      1761355.624     0.992
                                                      0.041    -0.000

   2   2s1/2 -1/2  -1   8     -38.14856202      -154129.882    -0.999
   2   2s1/2  1/2  -1   3     -38.14830745       154131.253     0.999
                                                      1.371    -0.000

   2   2p3/2 -3/2  -2  10     -31.28135380       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.28128592        -8618.966    -0.332
   2   2p1/2 -1/2   1   5     -31.70421914       -45064.734     0.332
   2   2p3/2  1/2  -2   3     -31.28121806         8612.019     0.333
   2   2p1/2  1/2   1   3     -31.70428571        45071.446    -0.332
   2   2p3/2  3/2  -2   3     -31.28115022        25846.586     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38281767       -21239.226    -1.000
   2   3s1/2  1/2  -1   3      -3.38205815        21239.100     1.000
                                                     -0.125     0.000

   2   3p3/2 -3/2  -2  14      -1.64992530        -2970.527    -1.000
   2   3p3/2 -1/2  -2   4      -1.64967051        -1003.562    -0.319
   2   3p1/2 -1/2   1   5      -1.69760527        -5180.786     0.319
   2   3p3/2  1/2  -2   3      -1.64941839          977.378     0.347
   2   3p1/2  1/2   1   3      -1.69785760         5206.990    -0.347
   2   3p3/2  3/2  -2   3      -1.64916888         2970.499     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.277
                                      (S)             1.287
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000640

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04518979     -2023734.468    -0.991
   3   1s1/2  1/2  -1   2    -392.04518207      2023734.625     0.991
                                                      0.157    -0.000

   3   2s1/2 -1/2  -1   7     -43.00059813      -180156.676    -0.998
   3   2s1/2  1/2  -1   3     -42.99953766       180162.519     0.998
                                                      5.842    -0.000

   3   2p3/2 -3/2  -2   9     -35.60459980       -30275.901    -0.998
   3   2p3/2 -1/2  -2   3     -35.60432092       -10105.748    -0.331
   3   2p1/2 -1/2   1   5     -36.12434353       -53000.870     0.330
   3   2p3/2  1/2  -2   3     -35.60404233        10078.579     0.334
   3   2p1/2  1/2   1   3     -36.12461632        53027.039    -0.333
   3   2p3/2  3/2  -2   3     -35.60376403        30276.888     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94577675       -25402.320    -1.000
   3   3s1/2  1/2  -1   3      -3.94301596        25400.484     1.000
                                                     -1.836     0.000

   3   3p3/2 -3/2  -2  14      -2.02753016        -3602.680    -1.000
   3   3p3/2 -1/2  -2   4      -2.02660197        -1248.224    -0.293
   3   3p1/2 -1/2   1   5      -2.08724946        -6280.028     0.293
   3   3p3/2  1/2  -2   4      -2.02570143         1159.125     0.371
   3   3p1/2  1/2   1   4      -2.08815265         6369.539    -0.371
   3   3p3/2  3/2  -2   3      -2.02482620         3602.258     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.142
                                      (S)             4.164
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000783

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21425259     -2312162.953    -0.990
   4   1s1/2  1/2  -1   2    -430.21425518      2312162.544     0.990
                                                     -0.409     0.000

   4   2s1/2 -1/2  -1   7     -48.05645911      -209120.170    -0.998
   4   2s1/2  1/2  -1   3     -48.05909713       209105.374     0.998
                                                    -14.795     0.000

   4   2p3/2 -3/2  -2   9     -40.11157185       -35188.605    -0.998
   4   2p3/2 -1/2  -2   4     -40.11225777       -11697.269    -0.335
   4   2p1/2 -1/2   1   5     -40.74654980       -61915.120     0.334
   4   2p3/2  1/2  -2   3     -40.11294515        11761.275     0.330
   4   2p1/2  1/2   1   3     -40.74587778        61853.649    -0.329
   4   2p3/2  3/2  -2   3     -40.11363399        35186.108     0.998
                                                      0.038     0.000

   4   3s1/2 -1/2  -1  11      -4.49259728       -29943.365    -1.000
   4   3s1/2  1/2  -1   3      -4.49875343        29950.217     1.000
                                                      6.853    -0.000

   4   3p3/2 -3/2  -2  14      -2.38535901        -4285.446    -1.000
   4   3p3/2 -1/2  -2   4      -2.38724715        -1345.369    -0.400
   4   3p1/2 -1/2   1   5      -2.46619056        -7649.546     0.399
   4   3p3/2  1/2  -2   4      -2.38923072         1533.375     0.261
   4   3p1/2  1/2   1   4      -2.46419713         7459.987    -0.261
   4   3p3/2  3/2  -2   3      -2.39132580         4286.998     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -8.314
                                      (S)            -8.351
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000596

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39784251      -345273.719    -0.997
   5   1s1/2  1/2  -1   2    -109.39782420       345273.763     0.997
                                                      0.044    -0.000

   5   2s1/2 -1/2  -1  12      -6.75821445       -23343.660    -1.000
   5   2s1/2  1/2  -1   3      -6.75819178        23343.666     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.96905451        -3545.460    -1.000
   5   2p3/2 -1/2  -2   4      -3.96904506        -1182.688    -0.332
   5   2p1/2 -1/2   1   5      -4.00137352        -6006.983     0.332
   5   2p3/2  1/2  -2   3      -3.96903561         1180.956     0.334
   5   2p1/2  1/2   1   3      -4.00138296         6008.710    -0.334
   5   2p3/2  3/2  -2   3      -3.96902617         3545.465     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    -355.63750666     -1761355.583    -0.992
   6   1s1/2  1/2  -1   2    -355.63750023      1761355.624     0.992
                                                      0.041    -0.000

   6   2s1/2 -1/2  -1   8     -38.14856203      -154129.882    -0.999
   6   2s1/2  1/2  -1   3     -38.14830746       154131.253     0.999
                                                      1.371    -0.000

   6   2p3/2 -3/2  -2  10     -31.28135381       -25846.354    -0.998
   6   2p3/2 -1/2  -2   3     -31.28128593        -8618.966    -0.332
   6   2p1/2 -1/2   1   5     -31.70421915       -45064.734     0.332
   6   2p3/2  1/2  -2   3     -31.28121806         8612.019     0.333
   6   2p1/2  1/2   1   3     -31.70428572        45071.446    -0.332
   6   2p3/2  3/2  -2   3     -31.28115022        25846.586     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38281768       -21239.226    -1.000
   6   3s1/2  1/2  -1   3      -3.38205816        21239.100     1.000
                                                     -0.125     0.000

   6   3p3/2 -3/2  -2  14      -1.64992531        -2970.527    -1.000
   6   3p3/2 -1/2  -2   4      -1.64967051        -1003.562    -0.319
   6   3p1/2 -1/2   1   5      -1.69760528        -5180.786     0.319
   6   3p3/2  1/2  -2   3      -1.64941840          977.378     0.347
   6   3p1/2  1/2   1   3      -1.69785761         5206.990    -0.347
   6   3p3/2  3/2  -2   3      -1.64916888         2970.499     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.277
                                      (S)             1.287
  *********************************************************


          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    -392.04518979     -2023734.468    -0.991
   7   1s1/2  1/2  -1   2    -392.04518208      2023734.625     0.991
                                                      0.157    -0.000

   7   2s1/2 -1/2  -1   7     -43.00059814      -180156.676    -0.998
   7   2s1/2  1/2  -1   3     -42.99953767       180162.519     0.998
                                                      5.842    -0.000

   7   2p3/2 -3/2  -2   9     -35.60459980       -30275.901    -0.998
   7   2p3/2 -1/2  -2   3     -35.60432092       -10105.748    -0.331
   7   2p1/2 -1/2   1   5     -36.12434353       -53000.870     0.330
   7   2p3/2  1/2  -2   3     -35.60404234        10078.579     0.334
   7   2p1/2  1/2   1   3     -36.12461633        53027.039    -0.333
   7   2p3/2  3/2  -2   3     -35.60376404        30276.888     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.94577676       -25402.320    -1.000
   7   3s1/2  1/2  -1   3      -3.94301596        25400.484     1.000
                                                     -1.836     0.000

   7   3p3/2 -3/2  -2  14      -2.02753016        -3602.680    -1.000
   7   3p3/2 -1/2  -2   4      -2.02660198        -1248.224    -0.293
   7   3p1/2 -1/2   1   5      -2.08724946        -6280.028     0.293
   7   3p3/2  1/2  -2   4      -2.02570144         1159.125     0.371
   7   3p1/2  1/2   1   4      -2.08815266         6369.539    -0.371
   7   3p3/2  3/2  -2   3      -2.02482621         3602.258     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.142
                                      (S)             4.164
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000783

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21425254     -2312162.953    -0.990
   8   1s1/2  1/2  -1   2    -430.21425512      2312162.544     0.990
                                                     -0.409     0.000

   8   2s1/2 -1/2  -1   7     -48.05645906      -209120.170    -0.998
   8   2s1/2  1/2  -1   3     -48.05909707       209105.374     0.998
                                                    -14.795     0.000

   8   2p3/2 -3/2  -2   9     -40.11157179       -35188.605    -0.998
   8   2p3/2 -1/2  -2   4     -40.11225772       -11697.269    -0.335
   8   2p1/2 -1/2   1   5     -40.74654974       -61915.120     0.334
   8   2p3/2  1/2  -2   3     -40.11294510        11761.275     0.330
   8   2p1/2  1/2   1   3     -40.74587773        61853.649    -0.329
   8   2p3/2  3/2  -2   3     -40.11363393        35186.108     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49259724       -29943.365    -1.000
   8   3s1/2  1/2  -1   3      -4.49875339        29950.217     1.000
                                                      6.853    -0.000

   8   3p3/2 -3/2  -2  14      -2.38535897        -4285.446    -1.000
   8   3p3/2 -1/2  -2   4      -2.38724711        -1345.369    -0.400
   8   3p1/2 -1/2   1   5      -2.46619052        -7649.546     0.399
   8   3p3/2  1/2  -2   4      -2.38923068         1533.375     0.261
   8   3p1/2  1/2   1   4      -2.46419709         7459.987    -0.261
   8   3p3/2  3/2  -2   3      -2.39132576         4286.998     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -8.314
                                      (S)            -8.351
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000596


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319104792
                  INT       -0.0319104792     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000657244
                  INT       -0.0000657244     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000015636
                  INT       -0.0000015636     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407181210
                  INT       -0.0407181210     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004786197
                  INT       -0.0004786197     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000231614
                  INT       -0.0000231614     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225276243
                  INT       -0.0225276243     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012130078
                  INT       -0.0012130078     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000177447
                  INT        0.0000177447     RAT   1.0000000000
 IT   4  charge   DNS       -0.0012266288
                  INT       -0.0012266288     RAT   1.0000000000
 IT   4  spin     DNS        0.0008438478
                  INT        0.0008438478     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140673
                  INT       -0.0000140673     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319104792
                  INT       -0.0319104792     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000657243
                  INT       -0.0000657243     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000015636
                  INT       -0.0000015636     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407181203
                  INT       -0.0407181203     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004786202
                  INT       -0.0004786202     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000231613
                  INT       -0.0000231613     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225276290
                  INT       -0.0225276290     RAT   1.0000000000
 IT   7  spin     DNS       -0.0012130082
                  INT       -0.0012130082     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000177447
                  INT        0.0000177447     RAT   1.0000000000
 IT   8  charge   DNS       -0.0012266596
                  INT       -0.0012266596     RAT   1.0000000000
 IT   8  spin     DNS        0.0008438483
                  INT        0.0008438483     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000140674
                  INT       -0.0000140674     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0004080139
 <SCF>:     TOTDOSEF    33.7922982347  TOTDOSEFX   33.7922982347

 <CHRDNS>:  TOTNOS       9.0004080139  DQ           0.0004080139
 <CHRDNS>:  TOTDOS      33.7922982347  TOTDOSX     33.7922982347


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00040801 els.
 E_F CORRECTION     -0.00001207
 NEW FERMI ENERGY    0.69783848


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0010  -0.0002  -0.00000  0.00000    -0.41 s      0.05
  p    1.7480   1.5396    0.0012  -0.0013   0.00023  0.00000     0.01 ns     0.00
  d    1.8489   0.3437   -0.0051  -0.0000  -0.00111 -0.00003    -0.00 cor    0.05
  f    0.3857   0.0607   -0.0016   0.0000  -0.00029 -0.00000   -0.00
 sum   4.1861   2.9917   -0.0046  -0.0015  -0.00117 -0.00003    -0.40 v+c   -0.35
 E_band         1.28066280 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0005  -0.0004  -0.00000  0.00000    -2.01 s      1.29
  p    2.6953   0.6913   -0.0159  -0.0009   0.00039 -0.00000     0.00 ns    -0.01
  d   14.8587   2.5961   -0.0500  -0.0090   0.00591 -0.00005     0.02 cor    1.28
  f    0.4143   0.0673   -0.0017  -0.0000  -0.00030 -0.00000   -0.00
 sum  18.2008   3.9139   -0.0670  -0.0104   0.00600 -0.00006    -2.00 v+c   -0.72
 E_band         2.18732204 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2294   0.6010    0.0007  -0.0007  -0.00000  0.00000    -3.79 s      4.16
  p    2.5608   0.7541   -0.0122  -0.0016   0.00037  0.00000     0.02 ns    -0.02
  d   18.5591   3.5877    0.0160  -0.0325   0.00162  0.00045     0.24 cor    4.14
  f    0.3978   0.0641   -0.0017  -0.0000  -0.00029 -0.00000   -0.00
 sum  21.7471   5.0068    0.0028  -0.0348   0.00170  0.00045    -3.54 v+c    0.61
 E_band         2.83504464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0004   0.0006  -0.00000 -0.00000     3.75 s     -8.35
  p    2.5269   0.7903   -0.0149   0.0005   0.00044 -0.00001    -0.02 ns     0.04
  d   20.3097   4.6043   -0.1560   0.0684   0.03834 -0.00080    -0.59 cor   -8.31
  f    0.3822   0.0612   -0.0014   0.0000  -0.00027 -0.00000   -0.00
 sum  23.4507   6.0876   -0.1719   0.0695   0.03851 -0.00081     3.14 v+c   -5.17
 E_band         3.48104794 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0010  -0.0002  -0.00000  0.00000    -0.41 s      0.05
  p    1.7480   1.5396    0.0012  -0.0013   0.00023  0.00000     0.01 ns     0.00
  d    1.8489   0.3437   -0.0051  -0.0000  -0.00111 -0.00003    -0.00 cor    0.05
  f    0.3857   0.0607   -0.0016   0.0000  -0.00029 -0.00000   -0.00
 sum   4.1861   2.9917   -0.0046  -0.0015  -0.00117 -0.00003    -0.40 v+c   -0.35
 E_band         1.28066281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0005  -0.0004  -0.00000  0.00000    -2.01 s      1.29
  p    2.6953   0.6913   -0.0159  -0.0009   0.00039 -0.00000     0.00 ns    -0.01
  d   14.8587   2.5961   -0.0500  -0.0090   0.00591 -0.00005     0.02 cor    1.28
  f    0.4143   0.0673   -0.0017  -0.0000  -0.00030 -0.00000   -0.00
 sum  18.2008   3.9139   -0.0670  -0.0104   0.00600 -0.00006    -2.00 v+c   -0.72
 E_band         2.18732208 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2294   0.6010    0.0007  -0.0007  -0.00000  0.00000    -3.79 s      4.16
  p    2.5608   0.7541   -0.0122  -0.0016   0.00037  0.00000     0.02 ns    -0.02
  d   18.5591   3.5877    0.0160  -0.0325   0.00162  0.00045     0.24 cor    4.14
  f    0.3978   0.0641   -0.0017  -0.0000  -0.00029 -0.00000   -0.00
 sum  21.7471   5.0068    0.0028  -0.0348   0.00170  0.00045    -3.54 v+c    0.61
 E_band         2.83504468 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0004   0.0006  -0.00000 -0.00000     3.75 s     -8.35
  p    2.5269   0.7903   -0.0149   0.0005   0.00044 -0.00001    -0.02 ns     0.04
  d   20.3097   4.6043   -0.1560   0.0684   0.03834 -0.00080    -0.59 cor   -8.31
  f    0.3822   0.0612   -0.0014   0.0000  -0.00027 -0.00000   -0.00
 sum  23.4507   6.0876   -0.1719   0.0695   0.03851 -0.00081     3.14 v+c   -5.17
 E_band         3.48104732 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7923   9.0000             0.0114           -0.00022
 E_band         4.89203858 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991661008426924     
 <SCF>:   QEL    21.913933692394480     
 <SCF>:   QEL    23.006835267012235     
 <SCF>:   QEL    24.087570494292819     
 <SCF>:   QEL    12.991661025430878     
 <SCF>:   QEL    21.913933768064783     
 <SCF>:   QEL    23.006835356544308     
 <SCF>:   QEL    24.087569387833575     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99166  -0.00834  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91393  -0.08607   0.00000    1   0.00000  -0.00000
       3   721  23  23.00684   0.00684  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08757   0.08757   0.00000    1   0.00000  -0.00000
       5   721  13  12.99166  -0.00834  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91393  -0.08607  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00684   0.00684  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08757   0.08757   0.00000    2  -0.00000   0.00000

     total energy       -3090.29808521

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  9.9109D-04     B =  4.3579D-04
     rms-error for type  2:  V =  6.7834D-04     B =  1.4224D-03
     rms-error for type  3:  V =  1.2836D-03     B =  2.3326D-03
     rms-error for type  4:  V =  1.1101D-03     B =  1.8136D-03
     rms-error for type  5:  V =  9.8978D-04     B =  4.3579D-04
     rms-error for type  6:  V =  6.8120D-04     B =  1.4224D-03
     rms-error for type  7:  V =  1.2802D-03     B =  2.3326D-03
     rms-error for type  8:  V =  1.1003D-03     B =  1.8136D-03
     iter.  29     average:  V =  1.2836D-03     B =  2.3326D-03

     execution time for last iteration        11.122 sec


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


 *******************************************************************************
  29 ERR 0.128E-02 0.233E-02 EF  0.69784 -0.00001 D  33.792 M   0.0114  -0.0002
     ETOT      -3090.29808521    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397795     2     2    core     -
          Al     1  13   2  s  1/2      -6.758170     2     4    core     -
          Al     1  13   2  p  1/2      -4.001348
          Al     1  13   2  p  3/2      -3.969010     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637370     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148393     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704201
          Ti     2  22   2  p  3/2     -31.281201     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382438     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697729
          Ti     2  22   3  p  3/2      -1.649547     6    18    core     -

          V      3  23   1  s  1/2    -392.044966     2     2    core     -
          V      3  23   2  s  1/2     -42.999967     2     4    core     -
          V      3  23   2  p  1/2     -36.124365
          V      3  23   2  p  3/2     -35.604068     6    10    core     -
          V      3  23   3  s  1/2      -3.944387     2    12    core     -
          V      3  23   3  p  1/2      -2.087666
          V      3  23   3  p  3/2      -2.026170     6    18    core     -

          Cr     4  24   1  s  1/2    -430.213978     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057694     2     4    core     -
          Cr     4  24   2  p  1/2     -40.746104
          Cr     4  24   2  p  3/2     -40.112496     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495677     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465090
          Cr     4  24   3  p  3/2      -2.388342     6    18    core     -

          Al     5  13   1  s  1/2    -109.397795     2     2    core     -
          Al     5  13   2  s  1/2      -6.758170     2     4    core     -
          Al     5  13   2  p  1/2      -4.001348
          Al     5  13   2  p  3/2      -3.969010     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637370     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148393     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704201
          Ti     6  22   2  p  3/2     -31.281201     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382438     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697728
          Ti     6  22   3  p  3/2      -1.649547     6    18    core     -

          V      7  23   1  s  1/2    -392.044966     2     2    core     -
          V      7  23   2  s  1/2     -42.999967     2     4    core     -
          V      7  23   2  p  1/2     -36.124365
          V      7  23   2  p  3/2     -35.604068     6    10    core     -
          V      7  23   3  s  1/2      -3.944387     2    12    core     -
          V      7  23   3  p  1/2      -2.087666
          V      7  23   3  p  3/2      -2.026170     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213978     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057694     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746104
          Cr     8  24   2  p  3/2     -40.112497     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495677     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465090
          Cr     8  24   3  p  3/2      -2.388342     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39780281      -345273.677    -0.997
   1   1s1/2  1/2  -1   2    -109.39778770       345273.715     0.997
                                                      0.039    -0.000

   1   2s1/2 -1/2  -1  12      -6.75817994       -23343.665    -1.000
   1   2s1/2  1/2  -1   3      -6.75816102        23343.671     1.000
                                                      0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96902179        -3545.460    -1.000
   1   2p3/2 -1/2  -2   3      -3.96901386        -1182.548    -0.333
   1   2p1/2 -1/2   1   5      -4.00134385        -6007.123     0.332
   1   2p3/2  1/2  -2   3      -3.96900594         1181.095     0.334
   1   2p1/2  1/2   1   3      -4.00135177         6008.571    -0.334
   1   2p3/2  3/2  -2   3      -3.96899802         3545.465     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63737326     -1761355.445    -0.992
   2   1s1/2  1/2  -1   2    -355.63736707      1761355.486     0.992
                                                      0.041    -0.000

   2   2s1/2 -1/2  -1   8     -38.14851127      -154129.766    -0.999
   2   2s1/2  1/2  -1   3     -38.14827560       154131.035     0.999
                                                      1.269    -0.000

   2   2p3/2 -3/2  -2  10     -31.28129536       -25846.324    -0.998
   2   2p3/2 -1/2  -2   3     -31.28123246        -8618.697    -0.332
   2   2p1/2 -1/2   1   5     -31.70416991       -45064.913     0.332
   2   2p3/2  1/2  -2   3     -31.28116959         8612.261     0.333
   2   2p1/2  1/2   1   3     -31.70423159        45071.133    -0.332
   2   2p3/2  3/2  -2   3     -31.28110673        25846.539     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.38278997       -21239.219    -1.000
   2   3s1/2  1/2  -1   3      -3.38208616        21239.105     1.000
                                                     -0.114     0.000

   2   3p3/2 -3/2  -2  14      -1.64989741        -2970.525    -1.000
   2   3p3/2 -1/2  -2   4      -1.64966140        -1002.564    -0.320
   2   3p1/2 -1/2   1   5      -1.69761382        -5181.784     0.320
   2   3p3/2  1/2  -2   3      -1.64942768          978.291     0.346
   2   3p1/2  1/2   1   3      -1.69784772         5206.074    -0.346
   2   3p3/2  3/2  -2   3      -1.64919621         2970.500     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.187
                                      (S)             1.196
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000599

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04496929     -2023734.294    -0.991
   3   1s1/2  1/2  -1   2    -392.04496238      2023734.446     0.991
                                                      0.152    -0.000

   3   2s1/2 -1/2  -1   7     -43.00047577      -180156.541    -0.998
   3   2s1/2  1/2  -1   3     -42.99945908       180162.146     0.998
                                                      5.605    -0.000

   3   2p3/2 -3/2  -2   9     -35.60446845       -30275.865    -0.998
   3   2p3/2 -1/2  -2   3     -35.60420115       -10105.164    -0.331
   3   2p1/2 -1/2   1   5     -36.12423406       -53001.318     0.330
   3   2p3/2  1/2  -2   3     -35.60393411        10079.121     0.334
   3   2p1/2  1/2   1   3     -36.12449555        53026.401    -0.333
   3   2p3/2  3/2  -2   3     -35.60366733        30276.812     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94571008       -25402.182    -1.000
   3   3s1/2  1/2  -1   3      -3.94306330        25400.415     1.000
                                                     -1.767     0.000

   3   3p3/2 -3/2  -2  14      -2.02746642        -3602.650    -1.000
   3   3p3/2 -1/2  -2   4      -2.02657772        -1246.140    -0.295
   3   3p1/2 -1/2   1   5      -2.08725777        -6282.075     0.295
   3   3p3/2  1/2  -2   4      -2.02571437         1160.733     0.370
   3   3p1/2  1/2   1   4      -2.08812367         6367.879    -0.370
   3   3p3/2  3/2  -2   3      -2.02487434         3602.245     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.969
                                      (S)             3.990
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000751

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21397634     -2312162.644    -0.990
   4   1s1/2  1/2  -1   2    -430.21397868      2312162.285     0.990
                                                     -0.360     0.000

   4   2s1/2 -1/2  -1   7     -48.05652746      -209118.919    -0.998
   4   2s1/2  1/2  -1   3     -48.05885994       209105.838     0.998
                                                    -13.081     0.000

   4   2p3/2 -3/2  -2   9     -40.11158481       -35188.370    -0.998
   4   2p3/2 -1/2  -2   3     -40.11219144       -11700.913    -0.335
   4   2p1/2 -1/2   1   5     -40.74640228       -61911.435     0.334
   4   2p3/2  1/2  -2   3     -40.11279920        11757.504     0.330
   4   2p1/2  1/2   1   3     -40.74580810        61857.085    -0.329
   4   2p3/2  3/2  -2   3     -40.11340810        35186.162     0.998
                                                      0.033     0.000

   4   3s1/2 -1/2  -1  11      -4.49295556       -29943.786    -1.000
   4   3s1/2  1/2  -1   3      -4.49839767        29949.852     1.000
                                                      6.066    -0.000

   4   3p3/2 -3/2  -2  14      -2.38570440        -4285.540    -1.000
   4   3p3/2 -1/2  -2   4      -2.38738349        -1354.007    -0.392
   4   3p1/2 -1/2   1   5      -2.46605203        -7640.829     0.392
   4   3p3/2  1/2  -2   4      -2.38913789         1520.104     0.270
   4   3p1/2  1/2   1   4      -2.46428890         7473.357    -0.270
   4   3p3/2  3/2  -2   3      -2.39097872         4286.915     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -7.342
                                      (S)            -7.375
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000525

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39780281      -345273.677    -0.997
   5   1s1/2  1/2  -1   2    -109.39778769       345273.715     0.997
                                                      0.039    -0.000

   5   2s1/2 -1/2  -1  12      -6.75817993       -23343.665    -1.000
   5   2s1/2  1/2  -1   3      -6.75816101        23343.671     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.96902178        -3545.460    -1.000
   5   2p3/2 -1/2  -2   3      -3.96901386        -1182.548    -0.333
   5   2p1/2 -1/2   1   5      -4.00134385        -6007.123     0.332
   5   2p3/2  1/2  -2   3      -3.96900594         1181.095     0.334
   5   2p1/2  1/2   1   3      -4.00135176         6008.571    -0.334
   5   2p3/2  3/2  -2   3      -3.96899802         3545.465     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    -355.63737325     -1761355.445    -0.992
   6   1s1/2  1/2  -1   2    -355.63736706      1761355.486     0.992
                                                      0.041    -0.000

   6   2s1/2 -1/2  -1   8     -38.14851126      -154129.766    -0.999
   6   2s1/2  1/2  -1   3     -38.14827559       154131.035     0.999
                                                      1.269    -0.000

   6   2p3/2 -3/2  -2  10     -31.28129535       -25846.324    -0.998
   6   2p3/2 -1/2  -2   3     -31.28123245        -8618.697    -0.332
   6   2p1/2 -1/2   1   5     -31.70416990       -45064.913     0.332
   6   2p3/2  1/2  -2   3     -31.28116958         8612.261     0.333
   6   2p1/2  1/2   1   3     -31.70423158        45071.133    -0.332
   6   2p3/2  3/2  -2   3     -31.28110672        25846.539     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38278996       -21239.219    -1.000
   6   3s1/2  1/2  -1   3      -3.38208615        21239.105     1.000
                                                     -0.114     0.000

   6   3p3/2 -3/2  -2  14      -1.64989740        -2970.525    -1.000
   6   3p3/2 -1/2  -2   4      -1.64966139        -1002.564    -0.320
   6   3p1/2 -1/2   1   5      -1.69761381        -5181.784     0.320
   6   3p3/2  1/2  -2   3      -1.64942768          978.291     0.346
   6   3p1/2  1/2   1   3      -1.69784771         5206.074    -0.346
   6   3p3/2  3/2  -2   3      -1.64919620         2970.500     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.187
                                      (S)             1.196
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04496928     -2023734.294    -0.991
   7   1s1/2  1/2  -1   2    -392.04496237      2023734.446     0.991
                                                      0.152    -0.000

   7   2s1/2 -1/2  -1   7     -43.00047575      -180156.541    -0.998
   7   2s1/2  1/2  -1   3     -42.99945907       180162.146     0.998
                                                      5.605    -0.000

   7   2p3/2 -3/2  -2   9     -35.60446844       -30275.865    -0.998
   7   2p3/2 -1/2  -2   3     -35.60420113       -10105.164    -0.331
   7   2p1/2 -1/2   1   5     -36.12423405       -53001.318     0.330
   7   2p3/2  1/2  -2   3     -35.60393409        10079.121     0.334
   7   2p1/2  1/2   1   3     -36.12449553        53026.401    -0.333
   7   2p3/2  3/2  -2   3     -35.60366732        30276.812     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94571007       -25402.182    -1.000
   7   3s1/2  1/2  -1   3      -3.94306329        25400.415     1.000
                                                     -1.767     0.000

   7   3p3/2 -3/2  -2  14      -2.02746641        -3602.650    -1.000
   7   3p3/2 -1/2  -2   4      -2.02657770        -1246.140    -0.295
   7   3p1/2 -1/2   1   5      -2.08725776        -6282.075     0.295
   7   3p3/2  1/2  -2   4      -2.02571436         1160.733     0.370
   7   3p1/2  1/2   1   4      -2.08812366         6367.879    -0.370
   7   3p3/2  3/2  -2   3      -2.02487432         3602.245     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.969
                                      (S)             3.990
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000751

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21397642     -2312162.644    -0.990
   8   1s1/2  1/2  -1   2    -430.21397876      2312162.285     0.990
                                                     -0.360     0.000

   8   2s1/2 -1/2  -1   7     -48.05652754      -209118.919    -0.998
   8   2s1/2  1/2  -1   3     -48.05886002       209105.838     0.998
                                                    -13.081     0.000

   8   2p3/2 -3/2  -2   9     -40.11158489       -35188.370    -0.998
   8   2p3/2 -1/2  -2   3     -40.11219152       -11700.913    -0.335
   8   2p1/2 -1/2   1   5     -40.74640236       -61911.435     0.334
   8   2p3/2  1/2  -2   3     -40.11279928        11757.504     0.330
   8   2p1/2  1/2   1   3     -40.74580818        61857.085    -0.329
   8   2p3/2  3/2  -2   3     -40.11340818        35186.162     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49295562       -29943.786    -1.000
   8   3s1/2  1/2  -1   3      -4.49839773        29949.852     1.000
                                                      6.066    -0.000

   8   3p3/2 -3/2  -2  14      -2.38570446        -4285.540    -1.000
   8   3p3/2 -1/2  -2   4      -2.38738355        -1354.007    -0.392
   8   3p1/2 -1/2   1   5      -2.46605209        -7640.829     0.392
   8   3p3/2  1/2  -2   4      -2.38913795         1520.104     0.270
   8   3p1/2  1/2   1   4      -2.46428896         7473.357    -0.270
   8   3p3/2  3/2  -2   3      -2.39097877         4286.915     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -7.342
                                      (S)            -7.375
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000525


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319092230
                  INT       -0.0319092230     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000575558
                  INT       -0.0000575558     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000015550
                  INT       -0.0000015550     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407216652
                  INT       -0.0407216652     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004370419
                  INT       -0.0004370419     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000192022
                  INT       -0.0000192022     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225277656
                  INT       -0.0225277656     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011162284
                  INT       -0.0011162284     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000191015
                  INT        0.0000191015     RAT   1.0000000000
 IT   4  charge   DNS       -0.0012186064
                  INT       -0.0012186064     RAT   1.0000000000
 IT   4  spin     DNS        0.0007675092
                  INT        0.0007675092     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000115730
                  INT       -0.0000115730     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319092230
                  INT       -0.0319092230     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000575558
                  INT       -0.0000575558     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000015550
                  INT       -0.0000015550     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407216663
                  INT       -0.0407216663     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004370412
                  INT       -0.0004370412     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000192023
                  INT       -0.0000192023     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225277587
                  INT       -0.0225277587     RAT   1.0000000000
 IT   7  spin     DNS       -0.0011162279
                  INT       -0.0011162279     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000191015
                  INT        0.0000191015     RAT   1.0000000000
 IT   8  charge   DNS       -0.0012185605
                  INT       -0.0012185605     RAT   1.0000000000
 IT   8  spin     DNS        0.0007675087
                  INT        0.0007675087     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000115729
                  INT       -0.0000115729     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000247525
 <SCF>:     TOTDOSEF    33.7956281073  TOTDOSEFX   33.7956281073

 <CHRDNS>:  TOTNOS       9.0000247525  DQ           0.0000247525
 <CHRDNS>:  TOTDOS      33.7956281073  TOTDOSX     33.7956281073


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002475 els.
 E_F CORRECTION     -0.00000073
 NEW FERMI ENERGY    0.69783775


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0009  -0.0001  -0.00000  0.00000    -0.30 s      0.04
  p    1.7483   1.5396    0.0019  -0.0011   0.00020  0.00000     0.01 ns     0.00
  d    1.8489   0.3437   -0.0045  -0.0001  -0.00096 -0.00003     0.00 cor    0.04
  f    0.3857   0.0607   -0.0013  -0.0000  -0.00026 -0.00000   -0.00
 sum   4.1864   2.9917   -0.0030  -0.0013  -0.00101 -0.00002    -0.29 v+c   -0.25
 E_band         1.28066474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0006  -0.0004  -0.00000  0.00000    -1.79 s      1.20
  p    2.6958   0.6913   -0.0129  -0.0009   0.00035 -0.00000     0.00 ns    -0.01
  d   14.8597   2.5961   -0.0407  -0.0083   0.00534 -0.00003     0.02 cor    1.19
  f    0.4144   0.0673   -0.0014  -0.0000  -0.00026 -0.00000    0.00
 sum  18.2023   3.9139   -0.0544  -0.0095   0.00542 -0.00004    -1.77 v+c   -0.58
 E_band         2.18733172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0007  -0.0007  -0.00000  0.00000    -3.51 s      3.99
  p    2.5612   0.7541   -0.0094  -0.0015   0.00033  0.00000     0.02 ns    -0.02
  d   18.5606   3.5877    0.0208  -0.0307   0.00099  0.00044     0.23 cor    3.97
  f    0.3978   0.0641   -0.0014  -0.0000  -0.00026 -0.00000    0.00
 sum  21.7491   5.0069    0.0106  -0.0329   0.00105  0.00045    -3.26 v+c    0.71
 E_band         2.83506536 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0004   0.0005  -0.00000 -0.00000     3.36 s     -7.37
  p    2.5275   0.7903   -0.0120   0.0004   0.00039 -0.00001    -0.02 ns     0.03
  d   20.3119   4.6043   -0.1336   0.0607   0.03404 -0.00070    -0.52 cor   -7.34
  f    0.3822   0.0612   -0.0011   0.0000  -0.00024 -0.00000   -0.00
 sum  23.4534   6.0875   -0.1463   0.0616   0.03419 -0.00071     2.83 v+c   -4.52
 E_band         3.48104241 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0009  -0.0001  -0.00000  0.00000    -0.30 s      0.04
  p    1.7483   1.5396    0.0019  -0.0011   0.00020  0.00000     0.01 ns     0.00
  d    1.8489   0.3437   -0.0045  -0.0001  -0.00096 -0.00003     0.00 cor    0.04
  f    0.3857   0.0607   -0.0013  -0.0000  -0.00026 -0.00000   -0.00
 sum   4.1864   2.9917   -0.0030  -0.0013  -0.00101 -0.00002    -0.29 v+c   -0.25
 E_band         1.28066473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0006  -0.0004  -0.00000  0.00000    -1.79 s      1.20
  p    2.6958   0.6913   -0.0129  -0.0009   0.00035 -0.00000     0.00 ns    -0.01
  d   14.8597   2.5961   -0.0407  -0.0083   0.00534 -0.00003     0.02 cor    1.19
  f    0.4144   0.0673   -0.0014  -0.0000  -0.00026 -0.00000    0.00
 sum  18.2023   3.9139   -0.0544  -0.0095   0.00542 -0.00004    -1.77 v+c   -0.58
 E_band         2.18733167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0007  -0.0007  -0.00000  0.00000    -3.51 s      3.99
  p    2.5612   0.7541   -0.0094  -0.0015   0.00033  0.00000     0.02 ns    -0.02
  d   18.5606   3.5877    0.0208  -0.0307   0.00099  0.00044     0.23 cor    3.97
  f    0.3978   0.0641   -0.0014  -0.0000  -0.00026 -0.00000    0.00
 sum  21.7491   5.0069    0.0106  -0.0329   0.00105  0.00045    -3.26 v+c    0.71
 E_band         2.83506530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0004   0.0005  -0.00000 -0.00000     3.36 s     -7.37
  p    2.5275   0.7903   -0.0120   0.0004   0.00039 -0.00001    -0.02 ns     0.03
  d   20.3119   4.6043   -0.1336   0.0607   0.03404 -0.00070    -0.52 cor   -7.34
  f    0.3822   0.0612   -0.0011   0.0000  -0.00024 -0.00000   -0.00
 sum  23.4534   6.0875   -0.1463   0.0616   0.03419 -0.00071     2.83 v+c   -4.52
 E_band         3.48104334 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7956   9.0000             0.0089           -0.00016
 E_band         4.89205232 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991665258187052     
 <SCF>:   QEL    21.913946849196901     
 <SCF>:   QEL    23.006883093706662     
 <SCF>:   QEL    24.087504109438985     
 <SCF>:   QEL    12.991665232817835     
 <SCF>:   QEL    21.913946736314308     
 <SCF>:   QEL    23.006882960341098     
 <SCF>:   QEL    24.087505759997157     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99167  -0.00833  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91395  -0.08605  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00688   0.00688   0.00000    1  -0.00000   0.00000
       4   721  24  24.08750   0.08750   0.00000    1  -0.00000   0.00000
       5   721  13  12.99167  -0.00833   0.00000    2   0.00000  -0.00000
       6   721  22  21.91395  -0.08605  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00688   0.00688  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08751   0.08751  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29808727

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  8.1152D-04     B =  4.2001D-04
     rms-error for type  2:  V =  7.5904D-04     B =  1.4094D-03
     rms-error for type  3:  V =  6.1393D-04     B =  2.3508D-03
     rms-error for type  4:  V =  4.1391D-04     B =  1.5476D-03
     rms-error for type  5:  V =  8.1306D-04     B =  4.2001D-04
     rms-error for type  6:  V =  7.5442D-04     B =  1.4094D-03
     rms-error for type  7:  V =  6.1850D-04     B =  2.3508D-03
     rms-error for type  8:  V =  4.1291D-04     B =  1.5476D-03
     iter.  30     average:  V =  8.1306D-04     B =  2.3508D-03

     execution time for last iteration        11.101 sec


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


 *******************************************************************************
  30 ERR 0.813E-03 0.235E-02 EF  0.69784 -0.00000 D  33.796 M   0.0089  -0.0002
     ETOT      -3090.29808727    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397688     2     2    core     -
          Al     1  13   2  s  1/2      -6.758081     2     4    core     -
          Al     1  13   2  p  1/2      -4.001265
          Al     1  13   2  p  3/2      -3.968927     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637053     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148356     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704133
          Ti     2  22   2  p  3/2     -31.281135     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382470     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697754
          Ti     2  22   3  p  3/2      -1.649572     6    18    core     -

          V      3  23   1  s  1/2    -392.044302     2     2    core     -
          V      3  23   2  s  1/2     -42.999698     2     4    core     -
          V      3  23   2  p  1/2     -36.124048
          V      3  23   2  p  3/2     -35.603755     6    10    core     -
          V      3  23   3  s  1/2      -3.944378     2    12    core     -
          V      3  23   3  p  1/2      -2.087659
          V      3  23   3  p  3/2      -2.026164     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212874     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057303     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745624
          Cr     4  24   2  p  3/2     -40.112023     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495678     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465088
          Cr     4  24   3  p  3/2      -2.388341     6    18    core     -

          Al     5  13   1  s  1/2    -109.397688     2     2    core     -
          Al     5  13   2  s  1/2      -6.758081     2     4    core     -
          Al     5  13   2  p  1/2      -4.001265
          Al     5  13   2  p  3/2      -3.968927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637053     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148356     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704133
          Ti     6  22   2  p  3/2     -31.281135     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382470     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697754
          Ti     6  22   3  p  3/2      -1.649572     6    18    core     -

          V      7  23   1  s  1/2    -392.044302     2     2    core     -
          V      7  23   2  s  1/2     -42.999699     2     4    core     -
          V      7  23   2  p  1/2     -36.124048
          V      7  23   2  p  3/2     -35.603755     6    10    core     -
          V      7  23   3  s  1/2      -3.944378     2    12    core     -
          V      7  23   3  p  1/2      -2.087659
          V      7  23   3  p  3/2      -2.026164     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212874     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057303     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745624
          Cr     8  24   2  p  3/2     -40.112023     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495678     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465088
          Cr     8  24   3  p  3/2      -2.388340     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39769122      -345273.536    -0.997
   1   1s1/2  1/2  -1   2    -109.39768497       345273.560     0.997
                                                      0.024    -0.000

   1   2s1/2 -1/2  -1  12      -6.75808493       -23343.689    -1.000
   1   2s1/2  1/2  -1   3      -6.75807641        23343.696     1.000
                                                      0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893287        -3545.463    -1.000
   1   2p3/2 -1/2  -2   3      -3.96892919        -1182.160    -0.333
   1   2p1/2 -1/2   1   5      -4.00126343        -6007.516     0.333
   1   2p3/2  1/2  -2   3      -3.96892551         1181.484     0.333
   1   2p1/2  1/2   1   3      -4.00126711         6008.188    -0.333
   1   2p3/2  3/2  -2   2      -3.96892182         3545.467     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    -355.63705544     -1761355.012    -0.992
   2   1s1/2  1/2  -1   2    -355.63704991      1761355.054     0.992
                                                      0.042    -0.000

   2   2s1/2 -1/2  -1   8     -38.14844708      -154129.437    -0.999
   2   2s1/2  1/2  -1   3     -38.14826548       154130.412     0.999
                                                      0.976    -0.000

   2   2p3/2 -3/2  -2  10     -31.28120824       -25846.237    -0.998
   2   2p3/2 -1/2  -2   3     -31.28115961        -8617.929    -0.332
   2   2p1/2 -1/2   1   5     -31.70410907       -45065.423     0.332
   2   2p3/2  1/2  -2   3     -31.28111099         8612.952     0.333
   2   2p1/2  1/2   1   3     -31.70415678        45070.234    -0.332
   2   2p3/2  3/2  -2   3     -31.28106238        25846.401     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.38274230       -21239.376    -1.000
   2   3s1/2  1/2  -1   3      -3.38219787        21239.294     1.000
                                                     -0.082     0.000

   2   3p3/2 -3/2  -2  14      -1.64984348        -2970.556    -1.000
   2   3p3/2 -1/2  -2   4      -1.64966105         -999.738    -0.323
   2   3p1/2 -1/2   1   5      -1.69766491        -5184.686     0.323
   2   3p3/2  1/2  -2   3      -1.64947999          980.936     0.343
   2   3p1/2  1/2   1   3      -1.69784610         5203.499    -0.343
   2   3p3/2  3/2  -2   3      -1.64930027         2970.540     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.929
                                      (S)             0.936
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000482

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04430387     -2023733.711    -0.991
   3   1s1/2  1/2  -1   2    -392.04429918      2023733.846     0.991
                                                      0.136    -0.000

   3   2s1/2 -1/2  -1   7     -43.00014338      -180156.072    -0.998
   3   2s1/2  1/2  -1   3     -42.99925359       180160.988     0.998
                                                      4.917    -0.000

   3   2p3/2 -3/2  -2   9     -35.60410514       -30275.741    -0.998
   3   2p3/2 -1/2  -2   3     -35.60387135       -10103.464    -0.332
   3   2p1/2 -1/2   1   5     -36.12393375       -53002.580     0.331
   3   2p3/2  1/2  -2   3     -35.60363777        10080.685     0.334
   3   2p1/2  1/2   1   3     -36.12416247        53024.519    -0.333
   3   2p3/2  3/2  -2   3     -35.60340439        30276.572     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.94553590       -25401.871    -1.000
   3   3s1/2  1/2  -1   3      -3.94321955        25400.304     1.000
                                                     -1.567     0.000

   3   3p3/2 -3/2  -2  14      -2.02729774        -3602.583    -1.000
   3   3p3/2 -1/2  -2   4      -2.02652291        -1240.165    -0.300
   3   3p1/2 -1/2   1   5      -2.08729874        -6287.982     0.300
   3   3p3/2  1/2  -2   4      -2.02576740         1165.451     0.365
   3   3p1/2  1/2   1   4      -2.08805652         6363.047    -0.365
   3   3p3/2  3/2  -2   3      -2.02502982         3602.225     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.467
                                      (S)             3.486
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000657

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21287357     -2312161.539    -0.990
   4   1s1/2  1/2  -1   2    -430.21287535      2312161.313     0.990
                                                     -0.226     0.000

   4   2s1/2 -1/2  -1   7     -48.05655523      -209115.066    -0.998
   4   2s1/2  1/2  -1   3     -48.05805130       209106.681     0.998
                                                     -8.385     0.000

   4   2p3/2 -3/2  -2   9     -40.11143841       -35187.633    -0.998
   4   2p3/2 -1/2  -2   3     -40.11182777       -11710.875    -0.334
   4   2p1/2 -1/2   1   5     -40.74581489       -61901.166     0.333
   4   2p3/2  1/2  -2   3     -40.11221759        11747.174     0.331
   4   2p1/2  1/2   1   3     -40.74543377        61866.304    -0.330
   4   2p3/2  3/2  -2   3     -40.11260789        35186.218     0.998
                                                      0.021     0.000

   4   3s1/2 -1/2  -1  11      -4.49393439       -29944.728    -1.000
   4   3s1/2  1/2  -1   3      -4.49742203        29948.628     1.000
                                                      3.900    -0.000

   4   3p3/2 -3/2  -2  14      -2.38665096        -4285.755    -1.000
   4   3p3/2 -1/2  -2   4      -2.38774466        -1379.002    -0.372
   4   3p1/2 -1/2   1   5      -2.46568675        -7615.525     0.371
   4   3p3/2  1/2  -2   4      -2.38887010         1485.299     0.293
   4   3p1/2  1/2   1   4      -2.46455569         7508.342    -0.293
   4   3p3/2  3/2  -2   3      -2.39003022         4286.641     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -4.690
                                      (S)            -4.711
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000331

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39769123      -345273.536    -0.997
   5   1s1/2  1/2  -1   2    -109.39768498       345273.560     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.75808494       -23343.689    -1.000
   5   2s1/2  1/2  -1   3      -6.75807642        23343.696     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893288        -3545.463    -1.000
   5   2p3/2 -1/2  -2   3      -3.96892920        -1182.160    -0.333
   5   2p1/2 -1/2   1   5      -4.00126344        -6007.516     0.333
   5   2p3/2  1/2  -2   3      -3.96892552         1181.484     0.333
   5   2p1/2  1/2   1   3      -4.00126712         6008.188    -0.333
   5   2p3/2  3/2  -2   2      -3.96892183         3545.467     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63705546     -1761355.012    -0.992
   6   1s1/2  1/2  -1   2    -355.63704993      1761355.054     0.992
                                                      0.042    -0.000

   6   2s1/2 -1/2  -1   8     -38.14844710      -154129.437    -0.999
   6   2s1/2  1/2  -1   3     -38.14826550       154130.412     0.999
                                                      0.976    -0.000

   6   2p3/2 -3/2  -2  10     -31.28120826       -25846.237    -0.998
   6   2p3/2 -1/2  -2   3     -31.28115962        -8617.929    -0.332
   6   2p1/2 -1/2   1   5     -31.70410909       -45065.423     0.332
   6   2p3/2  1/2  -2   3     -31.28111100         8612.952     0.333
   6   2p1/2  1/2   1   3     -31.70415679        45070.234    -0.332
   6   2p3/2  3/2  -2   3     -31.28106240        25846.401     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38274232       -21239.376    -1.000
   6   3s1/2  1/2  -1   3      -3.38219788        21239.294     1.000
                                                     -0.082     0.000

   6   3p3/2 -3/2  -2  14      -1.64984350        -2970.556    -1.000
   6   3p3/2 -1/2  -2   4      -1.64966106         -999.738    -0.323
   6   3p1/2 -1/2   1   5      -1.69766493        -5184.686     0.323
   6   3p3/2  1/2  -2   3      -1.64948000          980.936     0.343
   6   3p1/2  1/2   1   3      -1.69784612         5203.499    -0.343
   6   3p3/2  3/2  -2   3      -1.64930029         2970.540     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.929
                                      (S)             0.936
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000482

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04430389     -2023733.711    -0.991
   7   1s1/2  1/2  -1   2    -392.04429920      2023733.846     0.991
                                                      0.136    -0.000

   7   2s1/2 -1/2  -1   7     -43.00014340      -180156.072    -0.998
   7   2s1/2  1/2  -1   3     -42.99925361       180160.988     0.998
                                                      4.917    -0.000

   7   2p3/2 -3/2  -2   9     -35.60410517       -30275.741    -0.998
   7   2p3/2 -1/2  -2   3     -35.60387138       -10103.464    -0.332
   7   2p1/2 -1/2   1   5     -36.12393378       -53002.580     0.331
   7   2p3/2  1/2  -2   3     -35.60363779        10080.685     0.334
   7   2p1/2  1/2   1   3     -36.12416249        53024.519    -0.333
   7   2p3/2  3/2  -2   3     -35.60340441        30276.572     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.94553592       -25401.871    -1.000
   7   3s1/2  1/2  -1   3      -3.94321957        25400.304     1.000
                                                     -1.567     0.000

   7   3p3/2 -3/2  -2  14      -2.02729776        -3602.583    -1.000
   7   3p3/2 -1/2  -2   4      -2.02652293        -1240.165    -0.300
   7   3p1/2 -1/2   1   5      -2.08729876        -6287.982     0.300
   7   3p3/2  1/2  -2   4      -2.02576741         1165.451     0.365
   7   3p1/2  1/2   1   4      -2.08805653         6363.047    -0.365
   7   3p3/2  3/2  -2   3      -2.02502984         3602.225     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.467
                                      (S)             3.486
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000657

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21287342     -2312161.539    -0.990
   8   1s1/2  1/2  -1   2    -430.21287521      2312161.313     0.990
                                                     -0.226     0.000

   8   2s1/2 -1/2  -1   7     -48.05655509      -209115.066    -0.998
   8   2s1/2  1/2  -1   3     -48.05805116       209106.681     0.998
                                                     -8.385     0.000

   8   2p3/2 -3/2  -2   9     -40.11143826       -35187.633    -0.998
   8   2p3/2 -1/2  -2   3     -40.11182763       -11710.875    -0.334
   8   2p1/2 -1/2   1   5     -40.74581475       -61901.166     0.333
   8   2p3/2  1/2  -2   3     -40.11221745        11747.174     0.331
   8   2p1/2  1/2   1   3     -40.74543363        61866.304    -0.330
   8   2p3/2  3/2  -2   3     -40.11260775        35186.218     0.998
                                                      0.021     0.000

   8   3s1/2 -1/2  -1  11      -4.49393428       -29944.727    -1.000
   8   3s1/2  1/2  -1   3      -4.49742193        29948.627     1.000
                                                      3.900    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665085        -4285.755    -1.000
   8   3p3/2 -1/2  -2   4      -2.38774455        -1379.002    -0.372
   8   3p1/2 -1/2   1   5      -2.46568665        -7615.525     0.371
   8   3p3/2  1/2  -2   4      -2.38887000         1485.298     0.293
   8   3p1/2  1/2   1   4      -2.46455558         7508.342    -0.293
   8   3p3/2  3/2  -2   3      -2.39003011         4286.641     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -4.690
                                      (S)            -4.711
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000331


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319091839
                  INT       -0.0319091839     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000352672
                  INT       -0.0000352672     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000015236
                  INT       -0.0000015236     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407176295
                  INT       -0.0407176295     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003214049
                  INT       -0.0003214049     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000084659
                  INT       -0.0000084659     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225216138
                  INT       -0.0225216138     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008471152
                  INT       -0.0008471152     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000225624
                  INT        0.0000225624     RAT   1.0000000000
 IT   4  charge   DNS       -0.0012057504
                  INT       -0.0012057504     RAT   1.0000000000
 IT   4  spin     DNS        0.0005553653
                  INT        0.0005553653     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000046397
                  INT       -0.0000046397     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319091838
                  INT       -0.0319091838     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000352672
                  INT       -0.0000352672     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000015236
                  INT       -0.0000015236     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407176275
                  INT       -0.0407176275     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003214057
                  INT       -0.0003214057     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000084659
                  INT       -0.0000084659     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225216263
                  INT       -0.0225216263     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008471157
                  INT       -0.0008471157     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000225624
                  INT        0.0000225624     RAT   1.0000000000
 IT   8  charge   DNS       -0.0012058333
                  INT       -0.0012058333     RAT   1.0000000000
 IT   8  spin     DNS        0.0005553658
                  INT        0.0005553658     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000046399
                  INT       -0.0000046399     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003431538
 <SCF>:     TOTDOSEF    33.7927402783  TOTDOSEFX   33.7927402783

 <CHRDNS>:  TOTNOS       9.0003431538  DQ           0.0003431538
 <CHRDNS>:  TOTDOS      33.7927402783  TOTDOSX     33.7927402783


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00034315 els.
 E_F CORRECTION     -0.00001015
 NEW FERMI ENERGY    0.69782759


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0007  -0.0000  -0.00000  0.00000    -0.01 s      0.03
  p    1.7480   1.5396    0.0037  -0.0007   0.00012  0.00000     0.00 ns     0.00
  d    1.8489   0.3437   -0.0026  -0.0002  -0.00055 -0.00002     0.00 cor    0.03
  f    0.3857   0.0607   -0.0006  -0.0000  -0.00016 -0.00000    0.00
 sum   4.1862   2.9917    0.0012  -0.0009  -0.00059 -0.00002    -0.00 v+c    0.03
 E_band         1.28063731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0006  -0.0002  -0.00000  0.00000    -1.16 s      0.94
  p    2.6955   0.6912   -0.0047  -0.0008   0.00023 -0.00000     0.01 ns    -0.01
  d   14.8596   2.5961   -0.0155  -0.0060   0.00377  0.00001     0.02 cor    0.93
  f    0.4143   0.0673   -0.0006  -0.0000  -0.00017 -0.00000    0.00
 sum  18.2020   3.9139   -0.0202  -0.0071   0.00383  0.00001    -1.14 v+c   -0.21
 E_band         2.18728041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2294   0.6010    0.0007  -0.0005  -0.00000  0.00000    -2.72 s      3.49
  p    2.5609   0.7541   -0.0021  -0.0013   0.00020  0.00000     0.02 ns    -0.02
  d   18.5589   3.5877    0.0333  -0.0255  -0.00071  0.00042     0.20 cor    3.47
  f    0.3978   0.0641   -0.0007  -0.0001  -0.00017 -0.00000    0.00
 sum  21.7470   5.0069    0.0313  -0.0274  -0.00068  0.00042    -2.50 v+c    0.97
 E_band         2.83504227 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0005   0.0004  -0.00000 -0.00000     2.30 s     -4.71
  p    2.5272   0.7903   -0.0040   0.0001   0.00025 -0.00001    -0.01 ns     0.02
  d   20.3091   4.6044   -0.0728   0.0396   0.02224 -0.00044    -0.33 cor   -4.69
  f    0.3822   0.0612   -0.0005  -0.0000  -0.00015 -0.00000    0.00
 sum  23.4503   6.0875   -0.0767   0.0400   0.02233 -0.00045     1.96 v+c   -2.73
 E_band         3.48106983 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0007  -0.0000  -0.00000  0.00000    -0.01 s      0.03
  p    1.7480   1.5396    0.0037  -0.0007   0.00012  0.00000     0.00 ns     0.00
  d    1.8489   0.3437   -0.0026  -0.0002  -0.00055 -0.00002     0.00 cor    0.03
  f    0.3857   0.0607   -0.0006  -0.0000  -0.00016 -0.00000    0.00
 sum   4.1862   2.9917    0.0012  -0.0009  -0.00059 -0.00002    -0.00 v+c    0.03
 E_band         1.28063731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0006  -0.0002  -0.00000  0.00000    -1.16 s      0.94
  p    2.6955   0.6912   -0.0047  -0.0008   0.00023 -0.00000     0.01 ns    -0.01
  d   14.8596   2.5961   -0.0155  -0.0060   0.00377  0.00001     0.02 cor    0.93
  f    0.4143   0.0673   -0.0006  -0.0000  -0.00017 -0.00000    0.00
 sum  18.2020   3.9139   -0.0202  -0.0071   0.00383  0.00001    -1.14 v+c   -0.21
 E_band         2.18728051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2294   0.6010    0.0007  -0.0005  -0.00000  0.00000    -2.72 s      3.49
  p    2.5609   0.7541   -0.0021  -0.0013   0.00020  0.00000     0.02 ns    -0.02
  d   18.5589   3.5877    0.0333  -0.0255  -0.00071  0.00042     0.20 cor    3.47
  f    0.3978   0.0641   -0.0007  -0.0001  -0.00017 -0.00000    0.00
 sum  21.7470   5.0069    0.0313  -0.0274  -0.00068  0.00042    -2.50 v+c    0.97
 E_band         2.83504237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0005   0.0004  -0.00000 -0.00000     2.30 s     -4.71
  p    2.5272   0.7903   -0.0040   0.0001   0.00025 -0.00001    -0.01 ns     0.02
  d   20.3091   4.6044   -0.0728   0.0396   0.02224 -0.00044    -0.33 cor   -4.69
  f    0.3822   0.0612   -0.0005  -0.0000  -0.00015 -0.00000    0.00
 sum  23.4503   6.0875   -0.0767   0.0400   0.02233 -0.00045     1.96 v+c   -2.73
 E_band         3.48106814 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7927   9.0000             0.0023           -0.00002
 E_band         4.89201454 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991653444952547     
 <SCF>:   QEL    21.913877766562795     
 <SCF>:   QEL    23.006920732242886     
 <SCF>:   QEL    24.087549301205335     
 <SCF>:   QEL    12.991653490751412     
 <SCF>:   QEL    21.913877970312349     
 <SCF>:   QEL    23.006920972931557     
 <SCF>:   QEL    24.087546321041128     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99165  -0.00835   0.00000    1   0.00000  -0.00000
       2   721  22  21.91388  -0.08612   0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692   0.00000    1   0.00000  -0.00000
       4   721  24  24.08755   0.08755  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99165  -0.00835   0.00000    2  -0.00000   0.00000
       6   721  22  21.91388  -0.08612  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692   0.00000    2  -0.00000   0.00000
       8   721  24  24.08755   0.08755   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809229

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750625
 *******************************************************************************

     rms-error for type  1:  V =  3.6756D-04     B =  3.8052D-04
     rms-error for type  2:  V =  5.5596D-04     B =  1.3590D-03
     rms-error for type  3:  V =  1.9738D-04     B =  2.3779D-03
     rms-error for type  4:  V =  4.4423D-04     B =  8.8061D-04
     rms-error for type  5:  V =  3.6721D-04     B =  3.8052D-04
     rms-error for type  6:  V =  5.4723D-04     B =  1.3590D-03
     rms-error for type  7:  V =  2.0291D-04     B =  2.3779D-03
     rms-error for type  8:  V =  4.1996D-04     B =  8.8061D-04
     iter.  31     average:  V =  5.5596D-04     B =  2.3779D-03

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  31 ERR 0.556E-03 0.238E-02 EF  0.69783 -0.00001 D  33.793 M   0.0023  -0.0000
     ETOT      -3090.29809229    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397627     2     2    core     -
          Al     1  13   2  s  1/2      -6.758041     2     4    core     -
          Al     1  13   2  p  1/2      -4.001228
          Al     1  13   2  p  3/2      -3.968890     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636864     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148315     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704076
          Ti     2  22   2  p  3/2     -31.281079     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382480     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697762
          Ti     2  22   3  p  3/2      -1.649579     6    18    core     -

          V      3  23   1  s  1/2    -392.043965     2     2    core     -
          V      3  23   2  s  1/2     -42.999558     2     4    core     -
          V      3  23   2  p  1/2     -36.123884
          V      3  23   2  p  3/2     -35.603592     6    10    core     -
          V      3  23   3  s  1/2      -3.944371     2    12    core     -
          V      3  23   3  p  1/2      -2.087653
          V      3  23   3  p  3/2      -2.026158     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212286     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745350
          Cr     4  24   2  p  3/2     -40.111753     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495672     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397627     2     2    core     -
          Al     5  13   2  s  1/2      -6.758041     2     4    core     -
          Al     5  13   2  p  1/2      -4.001228
          Al     5  13   2  p  3/2      -3.968890     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636864     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148315     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704076
          Ti     6  22   2  p  3/2     -31.281079     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382480     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697762
          Ti     6  22   3  p  3/2      -1.649579     6    18    core     -

          V      7  23   1  s  1/2    -392.043965     2     2    core     -
          V      7  23   2  s  1/2     -42.999558     2     4    core     -
          V      7  23   2  p  1/2     -36.123884
          V      7  23   2  p  3/2     -35.603592     6    10    core     -
          V      7  23   3  s  1/2      -3.944371     2    12    core     -
          V      7  23   3  p  1/2      -2.087653
          V      7  23   3  p  3/2      -2.026158     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212286     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057075     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745350
          Cr     8  24   2  p  3/2     -40.111753     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495672     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465082
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39762787      -345273.457    -0.997
   1   1s1/2  1/2  -1   2    -109.39762585       345273.474     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75804285       -23343.696    -1.000
   1   2s1/2  1/2  -1   2      -6.75803931        23343.702     1.000
                                                      0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96889289        -3545.463    -1.000
   1   2p3/2 -1/2  -2   3      -3.96889124        -1181.973    -0.333
   1   2p1/2 -1/2   1   5      -4.00122750        -6007.700     0.333
   1   2p3/2  1/2  -2   3      -3.96888959         1181.670     0.333
   1   2p1/2  1/2   1   3      -4.00122915         6008.001    -0.333
   1   2p3/2  3/2  -2   2      -3.96888794         3545.465     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          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    -355.63686622     -1761354.789    -0.992
   2   1s1/2  1/2  -1   2    -355.63686108      1761354.831     0.992
                                                      0.042    -0.000

   2   2s1/2 -1/2  -1   8     -38.14839182      -154129.254    -0.999
   2   2s1/2  1/2  -1   3     -38.14823910       154130.073     0.999
                                                      0.819    -0.000

   2   2p3/2 -3/2  -2  10     -31.28114058       -25846.189    -0.998
   2   2p3/2 -1/2  -2   3     -31.28109958        -8617.518    -0.333
   2   2p1/2 -1/2   1   5     -31.70405546       -45065.694     0.332
   2   2p3/2  1/2  -2   3     -31.28105858         8613.322     0.333
   2   2p1/2  1/2   1   3     -31.70409569        45069.751    -0.332
   2   2p3/2  3/2  -2   2     -31.28101760        25846.327     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.38270972       -21239.422    -1.000
   2   3s1/2  1/2  -1   3      -3.38225067        21239.356     1.000
                                                     -0.066     0.000

   2   3p3/2 -3/2  -2  14      -1.64980864        -2970.565    -1.000
   2   3p3/2 -1/2  -2   4      -1.64965483         -998.231    -0.325
   2   3p1/2 -1/2   1   5      -1.69768633        -5186.217     0.325
   2   3p3/2  1/2  -2   3      -1.64950200          982.361     0.342
   2   3p1/2  1/2   1   3      -1.69783926         5202.094    -0.341
   2   3p3/2  3/2  -2   3      -1.64935012         2970.554     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.789
                                      (S)             0.795
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000418

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04396685     -2023733.425    -0.991
   3   1s1/2  1/2  -1   2    -392.04396326      2023733.551     0.991
                                                      0.126    -0.000

   3   2s1/2 -1/2  -1   7     -42.99996651      -180155.863    -0.998
   3   2s1/2  1/2  -1   3     -42.99915002       180160.381     0.998
                                                      4.517    -0.000

   3   2p3/2 -3/2  -2   9     -35.60391390       -30275.683    -0.998
   3   2p3/2 -1/2  -2   3     -35.60369945       -10102.489    -0.332
   3   2p1/2 -1/2   1   5     -36.12377915       -53003.333     0.331
   3   2p3/2  1/2  -2   3     -35.60348517        10081.592     0.334
   3   2p1/2  1/2   1   3     -36.12398895        53023.457    -0.333
   3   2p3/2  3/2  -2   3     -35.60327107        30276.447     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.94543358       -25401.701    -1.000
   3   3s1/2  1/2  -1   3      -3.94330811        25400.252     1.000
                                                     -1.448     0.000

   3   3p3/2 -3/2  -2  14      -2.02719852        -3602.547    -1.000
   3   3p3/2 -1/2  -2   4      -2.02648908        -1236.754    -0.303
   3   3p1/2 -1/2   1   5      -2.08732099        -6291.359     0.302
   3   3p3/2  1/2  -2   4      -2.02579586         1168.212     0.363
   3   3p1/2  1/2   1   4      -2.08801629         6360.225    -0.363
   3   3p3/2  3/2  -2   3      -2.02511779         3602.216     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.178
                                      (S)             3.195
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000603

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21228488     -2312160.988    -0.990
   4   1s1/2  1/2  -1   2    -430.21228637      2312160.827     0.990
                                                     -0.161     0.000

   4   2s1/2 -1/2  -1   7     -48.05653219      -209113.133    -0.998
   4   2s1/2  1/2  -1   3     -48.05761808       209107.051     0.998
                                                     -6.082     0.000

   4   2p3/2 -3/2  -2   9     -40.11132816       -35187.264    -0.998
   4   2p3/2 -1/2  -2   3     -40.11161087       -11715.769    -0.334
   4   2p1/2 -1/2   1   5     -40.74548833       -61896.104     0.333
   4   2p3/2  1/2  -2   3     -40.11189381        11742.116     0.331
   4   2p1/2  1/2   1   3     -40.74521170        61870.800    -0.330
   4   2p3/2  3/2  -2   3     -40.11217701        35186.237     0.998
                                                      0.016     0.000

   4   3s1/2 -1/2  -1  11      -4.49440762       -29945.129    -1.000
   4   3s1/2  1/2  -1   3      -4.49693713        29947.963     1.000
                                                      2.834    -0.000

   4   3p3/2 -3/2  -2  14      -2.38710932        -4285.848    -1.000
   4   3p3/2 -1/2  -2   4      -2.38790885        -1391.997    -0.361
   4   3p1/2 -1/2   1   5      -2.46550915        -7602.352     0.361
   4   3p3/2  1/2  -2   4      -2.38872527         1469.046     0.304
   4   3p1/2  1/2   1   4      -2.46468863         7524.657    -0.304
   4   3p3/2  3/2  -2   3      -2.38955972         4286.493     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -3.393
                                      (S)            -3.408
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000237

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39762786      -345273.457    -0.997
   5   1s1/2  1/2  -1   2    -109.39762584       345273.474     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.75804284       -23343.696    -1.000
   5   2s1/2  1/2  -1   2      -6.75803929        23343.702     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.96889288        -3545.463    -1.000
   5   2p3/2 -1/2  -2   3      -3.96889123        -1181.973    -0.333
   5   2p1/2 -1/2   1   5      -4.00122749        -6007.700     0.333
   5   2p3/2  1/2  -2   3      -3.96888958         1181.670     0.333
   5   2p1/2  1/2   1   3      -4.00122914         6008.001    -0.333
   5   2p3/2  3/2  -2   2      -3.96888792         3545.465     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63686620     -1761354.789    -0.992
   6   1s1/2  1/2  -1   2    -355.63686106      1761354.831     0.992
                                                      0.042    -0.000

   6   2s1/2 -1/2  -1   8     -38.14839180      -154129.254    -0.999
   6   2s1/2  1/2  -1   3     -38.14823908       154130.073     0.999
                                                      0.819    -0.000

   6   2p3/2 -3/2  -2  10     -31.28114055       -25846.189    -0.998
   6   2p3/2 -1/2  -2   3     -31.28109955        -8617.518    -0.333
   6   2p1/2 -1/2   1   5     -31.70405544       -45065.694     0.332
   6   2p3/2  1/2  -2   3     -31.28105856         8613.322     0.333
   6   2p1/2  1/2   1   3     -31.70409567        45069.751    -0.332
   6   2p3/2  3/2  -2   2     -31.28101758        25846.327     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38270970       -21239.422    -1.000
   6   3s1/2  1/2  -1   3      -3.38225065        21239.356     1.000
                                                     -0.066     0.000

   6   3p3/2 -3/2  -2  14      -1.64980862        -2970.565    -1.000
   6   3p3/2 -1/2  -2   4      -1.64965481         -998.231    -0.325
   6   3p1/2 -1/2   1   5      -1.69768631        -5186.217     0.325
   6   3p3/2  1/2  -2   3      -1.64950198          982.361     0.342
   6   3p1/2  1/2   1   3      -1.69783924         5202.094    -0.341
   6   3p3/2  3/2  -2   3      -1.64935010         2970.554     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.789
                                      (S)             0.795
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000418

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04396682     -2023733.425    -0.991
   7   1s1/2  1/2  -1   2    -392.04396324      2023733.551     0.991
                                                      0.126    -0.000

   7   2s1/2 -1/2  -1   7     -42.99996649      -180155.863    -0.998
   7   2s1/2  1/2  -1   3     -42.99914999       180160.381     0.998
                                                      4.517    -0.000

   7   2p3/2 -3/2  -2   9     -35.60391388       -30275.683    -0.998
   7   2p3/2 -1/2  -2   3     -35.60369943       -10102.489    -0.332
   7   2p1/2 -1/2   1   5     -36.12377912       -53003.333     0.331
   7   2p3/2  1/2  -2   3     -35.60348515        10081.592     0.334
   7   2p1/2  1/2   1   3     -36.12398892        53023.457    -0.333
   7   2p3/2  3/2  -2   3     -35.60327104        30276.447     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.94543356       -25401.701    -1.000
   7   3s1/2  1/2  -1   3      -3.94330809        25400.252     1.000
                                                     -1.448     0.000

   7   3p3/2 -3/2  -2  14      -2.02719850        -3602.547    -1.000
   7   3p3/2 -1/2  -2   4      -2.02648906        -1236.754    -0.303
   7   3p1/2 -1/2   1   5      -2.08732097        -6291.359     0.302
   7   3p3/2  1/2  -2   4      -2.02579584         1168.212     0.363
   7   3p1/2  1/2   1   4      -2.08801627         6360.225    -0.363
   7   3p3/2  3/2  -2   3      -2.02511777         3602.216     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.178
                                      (S)             3.195
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000603

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21228505     -2312160.988    -0.990
   8   1s1/2  1/2  -1   2    -430.21228654      2312160.827     0.990
                                                     -0.161     0.000

   8   2s1/2 -1/2  -1   7     -48.05653235      -209113.133    -0.998
   8   2s1/2  1/2  -1   3     -48.05761824       209107.051     0.998
                                                     -6.082     0.000

   8   2p3/2 -3/2  -2   9     -40.11132833       -35187.264    -0.998
   8   2p3/2 -1/2  -2   3     -40.11161103       -11715.769    -0.334
   8   2p1/2 -1/2   1   5     -40.74548849       -61896.104     0.333
   8   2p3/2  1/2  -2   3     -40.11189398        11742.116     0.331
   8   2p1/2  1/2   1   3     -40.74521186        61870.800    -0.330
   8   2p3/2  3/2  -2   3     -40.11217717        35186.237     0.998
                                                      0.016     0.000

   8   3s1/2 -1/2  -1  11      -4.49440774       -29945.129    -1.000
   8   3s1/2  1/2  -1   3      -4.49693726        29947.963     1.000
                                                      2.834    -0.000

   8   3p3/2 -3/2  -2  14      -2.38710945        -4285.848    -1.000
   8   3p3/2 -1/2  -2   4      -2.38790897        -1391.997    -0.361
   8   3p1/2 -1/2   1   5      -2.46550927        -7602.352     0.361
   8   3p3/2  1/2  -2   4      -2.38872540         1469.046     0.304
   8   3p1/2  1/2   1   4      -2.46468875         7524.657    -0.304
   8   3p3/2  3/2  -2   3      -2.38955985         4286.493     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -3.393
                                      (S)            -3.408
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000237


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319083962
                  INT       -0.0319083962     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000244144
                  INT       -0.0000244144     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000014799
                  INT       -0.0000014799     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407216786
                  INT       -0.0407216786     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002620257
                  INT       -0.0002620257     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034201
                  INT       -0.0000034201     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225223371
                  INT       -0.0225223371     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007091411
                  INT       -0.0007091411     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000237802
                  INT        0.0000237802     RAT   1.0000000000
 IT   4  charge   DNS       -0.0012006175
                  INT       -0.0012006175     RAT   1.0000000000
 IT   4  spin     DNS        0.0004486711
                  INT        0.0004486711     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000013977
                  INT       -0.0000013977     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319083963
                  INT       -0.0319083963     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000244144
                  INT       -0.0000244144     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000014799
                  INT       -0.0000014799     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407216809
                  INT       -0.0407216809     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002620250
                  INT       -0.0002620250     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000034201
                  INT       -0.0000034201     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225223225
                  INT       -0.0225223225     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007091407
                  INT       -0.0007091407     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000237801
                  INT        0.0000237801     RAT   1.0000000000
 IT   8  charge   DNS       -0.0012005202
                  INT       -0.0012005202     RAT   1.0000000000
 IT   8  spin     DNS        0.0004486707
                  INT        0.0004486707     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000013975
                  INT       -0.0000013975     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000938953
 <SCF>:     TOTDOSEF    33.7950367108  TOTDOSEFX   33.7950367108

 <CHRDNS>:  TOTNOS       9.0000938953  DQ           0.0000938953
 <CHRDNS>:  TOTDOS      33.7950367108  TOTDOSX     33.7950367108


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00009390 els.
 E_F CORRECTION     -0.00000278
 NEW FERMI ENERGY    0.69782481


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0006   0.0000  -0.00000 -0.00000     0.13 s      0.02
  p    1.7482   1.5396    0.0045  -0.0004   0.00008  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0017  -0.0002  -0.00035 -0.00001     0.00 cor    0.02
  f    0.3857   0.0607   -0.0002  -0.0000  -0.00012 -0.00000    0.00
 sum   4.1864   2.9917    0.0031  -0.0007  -0.00038 -0.00001     0.13 v+c    0.15
 E_band         1.28063003 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0007  -0.0002  -0.00000  0.00000    -0.85 s      0.80
  p    2.6959   0.6912   -0.0009  -0.0007   0.00017  0.00000     0.01 ns    -0.01
  d   14.8606   2.5961   -0.0037  -0.0049   0.00298  0.00003     0.02 cor    0.79
  f    0.4143   0.0673   -0.0002  -0.0001  -0.00012 -0.00000    0.00
 sum  18.2033   3.9139   -0.0041  -0.0058   0.00303  0.00003    -0.83 v+c   -0.04
 E_band         2.18726369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0007  -0.0004  -0.00000  0.00000    -2.31 s      3.20
  p    2.5612   0.7541    0.0013  -0.0012   0.00014  0.00000     0.02 ns    -0.02
  d   18.5600   3.5878    0.0384  -0.0227  -0.00148  0.00040     0.19 cor    3.18
  f    0.3978   0.0641   -0.0003  -0.0001  -0.00012 -0.00000    0.00
 sum  21.7485   5.0069    0.0402  -0.0244  -0.00146  0.00040    -2.11 v+c    1.07
 E_band         2.83503748 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0006   0.0003  -0.00000 -0.00000     1.77 s     -3.41
  p    2.5275   0.7902   -0.0002  -0.0000   0.00017 -0.00000    -0.01 ns     0.02
  d   20.3102   4.6044   -0.0436   0.0292   0.01643 -0.00031    -0.24 cor   -3.39
  f    0.3822   0.0612   -0.0001  -0.0000  -0.00011 -0.00000    0.00
 sum  23.4518   6.0876   -0.0435   0.0294   0.01649 -0.00032     1.53 v+c   -1.86
 E_band         3.48107743 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0006   0.0000  -0.00000 -0.00000     0.13 s      0.02
  p    1.7482   1.5396    0.0045  -0.0004   0.00008  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0017  -0.0002  -0.00035 -0.00001     0.00 cor    0.02
  f    0.3857   0.0607   -0.0002  -0.0000  -0.00012 -0.00000    0.00
 sum   4.1864   2.9917    0.0031  -0.0007  -0.00038 -0.00001     0.13 v+c    0.15
 E_band         1.28063003 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0007  -0.0002  -0.00000  0.00000    -0.85 s      0.80
  p    2.6959   0.6912   -0.0009  -0.0007   0.00017  0.00000     0.01 ns    -0.01
  d   14.8606   2.5961   -0.0037  -0.0049   0.00298  0.00003     0.02 cor    0.79
  f    0.4143   0.0673   -0.0002  -0.0001  -0.00012 -0.00000    0.00
 sum  18.2033   3.9139   -0.0041  -0.0058   0.00303  0.00003    -0.83 v+c   -0.04
 E_band         2.18726358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0007  -0.0004  -0.00000  0.00000    -2.31 s      3.20
  p    2.5612   0.7541    0.0013  -0.0012   0.00014  0.00000     0.02 ns    -0.02
  d   18.5600   3.5878    0.0384  -0.0227  -0.00148  0.00040     0.19 cor    3.18
  f    0.3978   0.0641   -0.0003  -0.0001  -0.00012 -0.00000    0.00
 sum  21.7485   5.0069    0.0402  -0.0244  -0.00146  0.00040    -2.11 v+c    1.07
 E_band         2.83503736 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0006   0.0003  -0.00000 -0.00000     1.77 s     -3.41
  p    2.5275   0.7902   -0.0002  -0.0000   0.00017 -0.00000    -0.01 ns     0.02
  d   20.3102   4.6044   -0.0436   0.0292   0.01643 -0.00031    -0.24 cor   -3.39
  f    0.3822   0.0612   -0.0001  -0.0000  -0.00011 -0.00000    0.00
 sum  23.4518   6.0876   -0.0435   0.0294   0.01649 -0.00032     1.53 v+c   -1.86
 E_band         3.48107941 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7950   9.0000            -0.0008            0.00005
 E_band         4.89200476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991650908129399     
 <SCF>:   QEL    21.913850316234814     
 <SCF>:   QEL    23.006935066650886     
 <SCF>:   QEL    24.087562247477901     
 <SCF>:   QEL    12.991650854362611     
 <SCF>:   QEL    21.913850077088441     
 <SCF>:   QEL    23.006934784433327     
 <SCF>:   QEL    24.087565745622609     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99165  -0.00835   0.00000    1  -0.00000   0.00000
       2   721  22  21.91385  -0.08615  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00694   0.00694   0.00000    1  -0.00000   0.00000
       4   721  24  24.08756   0.08756   0.00000    1  -0.00000   0.00000
       5   721  13  12.99165  -0.00835  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91385  -0.08615   0.00000    2   0.00000  -0.00000
       7   721  23  23.00693   0.00693   0.00000    2   0.00000  -0.00000
       8   721  24  24.08757   0.08757   0.00000    2   0.00000  -0.00000

     total energy       -3090.29809387

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750625
 *******************************************************************************

     rms-error for type  1:  V =  2.4142D-04     B =  3.5960D-04
     rms-error for type  2:  V =  1.0451D-03     B =  1.3067D-03
     rms-error for type  3:  V =  3.6430D-04     B =  2.3500D-03
     rms-error for type  4:  V =  5.2865D-04     B =  6.1715D-04
     rms-error for type  5:  V =  2.3667D-04     B =  3.5960D-04
     rms-error for type  6:  V =  1.0557D-03     B =  1.3067D-03
     rms-error for type  7:  V =  3.5345D-04     B =  2.3500D-03
     rms-error for type  8:  V =  5.6169D-04     B =  6.1715D-04
     iter.  32     average:  V =  1.0557D-03     B =  2.3500D-03

     execution time for last iteration        11.102 sec


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


 *******************************************************************************
  32 ERR 0.106E-02 0.235E-02 EF  0.69782 -0.00000 D  33.795 M  -0.0008   0.0000
     ETOT      -3090.29809387    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397610     2     2    core     -
          Al     1  13   2  s  1/2      -6.758046     2     4    core     -
          Al     1  13   2  p  1/2      -4.001232
          Al     1  13   2  p  3/2      -3.968894     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636794     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148283     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704038
          Ti     2  22   2  p  3/2     -31.281042     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382477     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697759
          Ti     2  22   3  p  3/2      -1.649577     6    18    core     -

          V      3  23   1  s  1/2    -392.043900     2     2    core     -
          V      3  23   2  s  1/2     -42.999527     2     4    core     -
          V      3  23   2  p  1/2     -36.123848
          V      3  23   2  p  3/2     -35.603557     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087651
          V      3  23   3  p  3/2      -2.026156     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212147     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057003     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745269
          Cr     4  24   2  p  3/2     -40.111672     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495668     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465078
          Cr     4  24   3  p  3/2      -2.388331     6    18    core     -

          Al     5  13   1  s  1/2    -109.397610     2     2    core     -
          Al     5  13   2  s  1/2      -6.758046     2     4    core     -
          Al     5  13   2  p  1/2      -4.001232
          Al     5  13   2  p  3/2      -3.968894     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636794     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148283     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704038
          Ti     6  22   2  p  3/2     -31.281042     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382477     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697759
          Ti     6  22   3  p  3/2      -1.649577     6    18    core     -

          V      7  23   1  s  1/2    -392.043900     2     2    core     -
          V      7  23   2  s  1/2     -42.999527     2     4    core     -
          V      7  23   2  p  1/2     -36.123848
          V      7  23   2  p  3/2     -35.603557     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087651
          V      7  23   3  p  3/2      -2.026156     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212147     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057003     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745268
          Cr     8  24   2  p  3/2     -40.111672     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495668     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465077
          Cr     8  24   3  p  3/2      -2.388331     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39761122      -345273.435    -0.997
   1   1s1/2  1/2  -1   2    -109.39760936       345273.450     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75804756       -23343.690    -1.000
   1   2s1/2  1/2  -1   2      -6.75804422        23343.696     1.000
                                                      0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96889655        -3545.461    -1.000
   1   2p3/2 -1/2  -2   3      -3.96889500        -1181.963    -0.333
   1   2p1/2 -1/2   1   5      -4.00123133        -6007.705     0.333
   1   2p3/2  1/2  -2   3      -3.96889344         1181.678     0.333
   1   2p1/2  1/2   1   3      -4.00123288         6007.988    -0.333
   1   2p3/2  3/2  -2   2      -3.96889188         3545.463     1.000
                                                      0.000     0.000

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


          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    -355.63679662     -1761354.742    -0.992
   2   1s1/2  1/2  -1   2    -355.63679158      1761354.783     0.992
                                                      0.041    -0.000

   2   2s1/2 -1/2  -1   8     -38.14835625      -154129.193    -0.999
   2   2s1/2  1/2  -1   3     -38.14820891       154129.983     0.999
                                                      0.790    -0.000

   2   2p3/2 -3/2  -2  10     -31.28110136       -25846.175    -0.998
   2   2p3/2 -1/2  -2   3     -31.28106179        -8617.439    -0.333
   2   2p1/2 -1/2   1   5     -31.70401879       -45065.736     0.332
   2   2p3/2  1/2  -2   3     -31.28102223         8613.390     0.333
   2   2p1/2  1/2   1   3     -31.70405761        45069.651    -0.332
   2   2p3/2  3/2  -2   2     -31.28098268        25846.307     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.38269834       -21239.389    -1.000
   2   3s1/2  1/2  -1   3      -3.38225542        21239.326     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.64979781        -2970.558    -1.000
   2   3p3/2 -1/2  -2   4      -1.64964943         -997.943    -0.325
   2   3p1/2 -1/2   1   5      -1.69768605        -5186.493     0.325
   2   3p3/2  1/2  -2   3      -1.64950195          982.630     0.341
   2   3p1/2  1/2   1   3      -1.69783362         5201.812    -0.341
   2   3p3/2  3/2  -2   3      -1.64935537         2970.548     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.762
                                      (S)             0.768
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000404

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04390130     -2023733.381    -0.991
   3   1s1/2  1/2  -1   2    -392.04389782      2023733.504     0.991
                                                      0.123    -0.000

   3   2s1/2 -1/2  -1   7     -42.99992493      -180155.843    -0.998
   3   2s1/2  1/2  -1   3     -42.99912854       180160.250     0.998
                                                      4.406    -0.000

   3   2p3/2 -3/2  -2   9     -35.60387044       -30275.676    -0.998
   3   2p3/2 -1/2  -2   3     -35.60366127       -10102.225    -0.332
   3   2p1/2 -1/2   1   5     -36.12374586       -53003.553     0.331
   3   2p3/2  1/2  -2   3     -35.60345227        10081.843     0.334
   3   2p1/2  1/2   1   3     -36.12395049        53023.181    -0.333
   3   2p3/2  3/2  -2   3     -35.60324344        30276.421     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.94540514       -25401.653    -1.000
   3   3s1/2  1/2  -1   3      -3.94333207        25400.239     1.000
                                                     -1.413     0.000

   3   3p3/2 -3/2  -2  14      -2.02717094        -3602.537    -1.000
   3   3p3/2 -1/2  -2   4      -2.02647938        -1235.824    -0.303
   3   3p1/2 -1/2   1   5      -2.08732675        -6292.281     0.303
   3   3p3/2  1/2  -2   4      -2.02580323         1168.974     0.362
   3   3p1/2  1/2   1   4      -2.08800493         6359.447    -0.362
   3   3p3/2  3/2  -2   3      -2.02514151         3602.214     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.100
                                      (S)             3.116
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000588

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21214652     -2312160.899    -0.990
   4   1s1/2  1/2  -1   2    -430.21214795      2312160.743     0.990
                                                     -0.156     0.000

   4   2s1/2 -1/2  -1   7     -48.05647504      -209112.884    -0.998
   4   2s1/2  1/2  -1   3     -48.05753105       209106.970     0.998
                                                     -5.914     0.000

   4   2p3/2 -3/2  -2   9     -40.11125940       -35187.214    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153433       -11716.119    -0.334
   4   2p1/2 -1/2   1   5     -40.74540337       -61895.696     0.333
   4   2p3/2  1/2  -2   3     -40.11180949        11741.740     0.332
   4   2p1/2  1/2   1   3     -40.74513435        61871.088    -0.330
   4   2p3/2  3/2  -2   3     -40.11208489        35186.216     0.998
                                                      0.015     0.000

   4   3s1/2 -1/2  -1  11      -4.49443779       -29945.084    -1.000
   4   3s1/2  1/2  -1   3      -4.49689801        29947.835     1.000
                                                      2.750    -0.000

   4   3p3/2 -3/2  -2  14      -2.38713922        -4285.841    -1.000
   4   3p3/2 -1/2  -2   4      -2.38791736        -1392.948    -0.360
   4   3p1/2 -1/2   1   5      -2.46549312        -7601.357     0.360
   4   3p3/2  1/2  -2   4      -2.38871150         1467.891     0.305
   4   3p1/2  1/2   1   4      -2.46469500         7525.787    -0.305
   4   3p3/2  3/2  -2   3      -2.38952269         4286.467     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -3.305
                                      (S)            -3.320
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000231

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39761125      -345273.435    -0.997
   5   1s1/2  1/2  -1   2    -109.39760939       345273.450     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.75804759       -23343.690    -1.000
   5   2s1/2  1/2  -1   2      -6.75804425        23343.696     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.96889659        -3545.461    -1.000
   5   2p3/2 -1/2  -2   3      -3.96889503        -1181.963    -0.333
   5   2p1/2 -1/2   1   5      -4.00123136        -6007.705     0.333
   5   2p3/2  1/2  -2   3      -3.96889347         1181.678     0.333
   5   2p1/2  1/2   1   3      -4.00123291         6007.988    -0.333
   5   2p3/2  3/2  -2   2      -3.96889191         3545.463     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63679667     -1761354.742    -0.992
   6   1s1/2  1/2  -1   2    -355.63679163      1761354.783     0.992
                                                      0.041    -0.000

   6   2s1/2 -1/2  -1   8     -38.14835630      -154129.193    -0.999
   6   2s1/2  1/2  -1   3     -38.14820896       154129.983     0.999
                                                      0.790    -0.000

   6   2p3/2 -3/2  -2  10     -31.28110141       -25846.175    -0.998
   6   2p3/2 -1/2  -2   3     -31.28106184        -8617.439    -0.333
   6   2p1/2 -1/2   1   5     -31.70401884       -45065.736     0.332
   6   2p3/2  1/2  -2   3     -31.28102228         8613.390     0.333
   6   2p1/2  1/2   1   3     -31.70405766        45069.651    -0.332
   6   2p3/2  3/2  -2   2     -31.28098273        25846.307     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38269838       -21239.389    -1.000
   6   3s1/2  1/2  -1   3      -3.38225546        21239.326     1.000
                                                     -0.063     0.000

   6   3p3/2 -3/2  -2  14      -1.64979786        -2970.558    -1.000
   6   3p3/2 -1/2  -2   4      -1.64964947         -997.943    -0.325
   6   3p1/2 -1/2   1   5      -1.69768610        -5186.493     0.325
   6   3p3/2  1/2  -2   3      -1.64950200          982.630     0.341
   6   3p1/2  1/2   1   3      -1.69783366         5201.812    -0.341
   6   3p3/2  3/2  -2   3      -1.64935542         2970.548     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.762
                                      (S)             0.768
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000404

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04390136     -2023733.381    -0.991
   7   1s1/2  1/2  -1   2    -392.04389787      2023733.504     0.991
                                                      0.123    -0.000

   7   2s1/2 -1/2  -1   7     -42.99992498      -180155.843    -0.998
   7   2s1/2  1/2  -1   3     -42.99912859       180160.250     0.998
                                                      4.406    -0.000

   7   2p3/2 -3/2  -2   9     -35.60387049       -30275.676    -0.998
   7   2p3/2 -1/2  -2   3     -35.60366133       -10102.225    -0.332
   7   2p1/2 -1/2   1   5     -36.12374591       -53003.553     0.331
   7   2p3/2  1/2  -2   3     -35.60345233        10081.843     0.334
   7   2p1/2  1/2   1   3     -36.12395055        53023.181    -0.333
   7   2p3/2  3/2  -2   3     -35.60324349        30276.421     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.94540519       -25401.653    -1.000
   7   3s1/2  1/2  -1   3      -3.94333212        25400.239     1.000
                                                     -1.413     0.000

   7   3p3/2 -3/2  -2  14      -2.02717098        -3602.537    -1.000
   7   3p3/2 -1/2  -2   4      -2.02647943        -1235.824    -0.303
   7   3p1/2 -1/2   1   5      -2.08732680        -6292.281     0.303
   7   3p3/2  1/2  -2   4      -2.02580328         1168.974     0.362
   7   3p1/2  1/2   1   4      -2.08800498         6359.447    -0.362
   7   3p3/2  3/2  -2   3      -2.02514156         3602.214     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.100
                                      (S)             3.116
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000588

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21214614     -2312160.899    -0.990
   8   1s1/2  1/2  -1   2    -430.21214757      2312160.743     0.990
                                                     -0.156     0.000

   8   2s1/2 -1/2  -1   7     -48.05647467      -209112.883    -0.998
   8   2s1/2  1/2  -1   3     -48.05753068       209106.970     0.998
                                                     -5.914     0.000

   8   2p3/2 -3/2  -2   9     -40.11125903       -35187.214    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153396       -11716.119    -0.334
   8   2p1/2 -1/2   1   5     -40.74540299       -61895.696     0.333
   8   2p3/2  1/2  -2   3     -40.11180912        11741.740     0.332
   8   2p1/2  1/2   1   3     -40.74513398        61871.088    -0.330
   8   2p3/2  3/2  -2   3     -40.11208452        35186.216     0.998
                                                      0.015     0.000

   8   3s1/2 -1/2  -1  11      -4.49443750       -29945.084    -1.000
   8   3s1/2  1/2  -1   3      -4.49689773        29947.834     1.000
                                                      2.750    -0.000

   8   3p3/2 -3/2  -2  14      -2.38713894        -4285.841    -1.000
   8   3p3/2 -1/2  -2   4      -2.38791708        -1392.948    -0.360
   8   3p1/2 -1/2   1   5      -2.46549284        -7601.357     0.360
   8   3p3/2  1/2  -2   4      -2.38871122         1467.891     0.305
   8   3p1/2  1/2   1   4      -2.46469472         7525.787    -0.305
   8   3p3/2  3/2  -2   3      -2.38952241         4286.467     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -3.305
                                      (S)            -3.320
  *********************************************************


          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       -0.0319081545
                  INT       -0.0319081545     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000237294
                  INT       -0.0000237294     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000014412
                  INT       -0.0000014412     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407229375
                  INT       -0.0407229375     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002541256
                  INT       -0.0002541256     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033493
                  INT       -0.0000033493     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225229369
                  INT       -0.0225229369     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006909385
                  INT       -0.0006909385     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000232287
                  INT        0.0000232287     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011998737
                  INT       -0.0011998737     RAT   1.0000000000
 IT   4  spin     DNS        0.0004368979
                  INT        0.0004368979     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000013176
                  INT       -0.0000013176     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319081543
                  INT       -0.0319081543     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000237293
                  INT       -0.0000237293     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000014412
                  INT       -0.0000014412     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407229322
                  INT       -0.0407229322     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002541271
                  INT       -0.0002541271     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000033492
                  INT       -0.0000033492     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225229698
                  INT       -0.0225229698     RAT   1.0000000000
 IT   7  spin     DNS       -0.0006909394
                  INT       -0.0006909394     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000232287
                  INT        0.0000232287     RAT   1.0000000000
 IT   8  charge   DNS       -0.0012000927
                  INT       -0.0012000927     RAT   1.0000000000
 IT   8  spin     DNS        0.0004368988
                  INT        0.0004368988     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000013180
                  INT       -0.0000013180     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999898593
 <SCF>:     TOTDOSEF    33.7958866518  TOTDOSEFX   33.7958866518

 <CHRDNS>:  TOTNOS       8.9999898593  DQ          -0.0000101407
 <CHRDNS>:  TOTDOS      33.7958866518  TOTDOSX     33.7958866518


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001014 els.
 E_F CORRECTION      0.00000030
 NEW FERMI ENERGY    0.69782511


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0006   0.0000  -0.00000 -0.00000     0.12 s      0.02
  p    1.7483   1.5396    0.0043  -0.0004   0.00008  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0017  -0.0002  -0.00034 -0.00001     0.00 cor    0.02
  f    0.3858   0.0607   -0.0002  -0.0000  -0.00011 -0.00000    0.00
 sum   4.1865   2.9917    0.0030  -0.0007  -0.00037 -0.00001     0.13 v+c    0.15
 E_band         1.28063094 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0006  -0.0002  -0.00000  0.00000    -0.83 s      0.77
  p    2.6960   0.6912   -0.0009  -0.0007   0.00016  0.00000     0.01 ns    -0.01
  d   14.8608   2.5961   -0.0035  -0.0047   0.00290  0.00003     0.02 cor    0.76
  f    0.4144   0.0673   -0.0002  -0.0001  -0.00012 -0.00000    0.00
 sum  18.2037   3.9139   -0.0040  -0.0057   0.00295  0.00003    -0.80 v+c   -0.04
 E_band         2.18726503 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0007  -0.0004  -0.00000  0.00000    -2.26 s      3.12
  p    2.5614   0.7541    0.0013  -0.0011   0.00014  0.00000     0.02 ns    -0.02
  d   18.5606   3.5878    0.0374  -0.0222  -0.00145  0.00039     0.18 cor    3.10
  f    0.3978   0.0641   -0.0003  -0.0001  -0.00012 -0.00000    0.00
 sum  21.7492   5.0069    0.0391  -0.0238  -0.00143  0.00039    -2.06 v+c    1.04
 E_band         2.83503668 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0005   0.0003  -0.00000 -0.00000     1.73 s     -3.32
  p    2.5276   0.7903   -0.0002  -0.0000   0.00017 -0.00000    -0.01 ns     0.01
  d   20.3106   4.6044   -0.0425   0.0284   0.01598 -0.00030    -0.23 cor   -3.30
  f    0.3822   0.0612   -0.0001  -0.0000  -0.00011 -0.00000    0.00
 sum  23.4523   6.0876   -0.0424   0.0286   0.01605 -0.00031     1.49 v+c   -1.81
 E_band         3.48108140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0006   0.0000  -0.00000 -0.00000     0.12 s      0.02
  p    1.7483   1.5396    0.0043  -0.0004   0.00008  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0017  -0.0002  -0.00034 -0.00001     0.00 cor    0.02
  f    0.3858   0.0607   -0.0002  -0.0000  -0.00011 -0.00000    0.00
 sum   4.1865   2.9917    0.0030  -0.0007  -0.00037 -0.00001     0.13 v+c    0.15
 E_band         1.28063096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0006  -0.0002  -0.00000  0.00000    -0.83 s      0.77
  p    2.6960   0.6912   -0.0009  -0.0007   0.00016  0.00000     0.01 ns    -0.01
  d   14.8608   2.5961   -0.0035  -0.0047   0.00290  0.00003     0.02 cor    0.76
  f    0.4144   0.0673   -0.0002  -0.0001  -0.00012 -0.00000    0.00
 sum  18.2037   3.9139   -0.0040  -0.0057   0.00295  0.00003    -0.80 v+c   -0.04
 E_band         2.18726529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0007  -0.0004  -0.00000  0.00000    -2.26 s      3.12
  p    2.5614   0.7541    0.0013  -0.0011   0.00014  0.00000     0.02 ns    -0.02
  d   18.5605   3.5878    0.0374  -0.0222  -0.00145  0.00039     0.18 cor    3.10
  f    0.3978   0.0641   -0.0003  -0.0001  -0.00012 -0.00000    0.00
 sum  21.7492   5.0069    0.0391  -0.0238  -0.00143  0.00039    -2.06 v+c    1.04
 E_band         2.83503695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0005   0.0003  -0.00000 -0.00000     1.73 s     -3.32
  p    2.5276   0.7903   -0.0002  -0.0000   0.00017 -0.00000    -0.01 ns     0.01
  d   20.3107   4.6044   -0.0425   0.0284   0.01598 -0.00030    -0.23 cor   -3.30
  f    0.3822   0.0612   -0.0001  -0.0000  -0.00011 -0.00000    0.00
 sum  23.4524   6.0876   -0.0424   0.0286   0.01605 -0.00031     1.49 v+c   -1.81
 E_band         3.48107694 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000            -0.0008            0.00005
 E_band         4.89200605 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991650431394280     
 <SCF>:   QEL    21.913851810179633     
 <SCF>:   QEL    23.006930807114994     
 <SCF>:   QEL    24.087570238579605     
 <SCF>:   QEL    12.991650552325160     
 <SCF>:   QEL    21.913852348122326     
 <SCF>:   QEL    23.006931442099180     
 <SCF>:   QEL    24.087562370184823     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99165  -0.00835   0.00000    1   0.00000  -0.00000
       2   721  22  21.91385  -0.08615  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00693   0.00693  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08757   0.08757   0.00000    1   0.00000  -0.00000
       5   721  13  12.99165  -0.00835  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91385  -0.08615  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00693   0.00693   0.00000    2  -0.00000   0.00000
       8   721  24  24.08756   0.08756   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809403

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750625
 *******************************************************************************

     rms-error for type  1:  V =  2.1126D-04     B =  3.4661D-04
     rms-error for type  2:  V =  1.0293D-03     B =  1.2638D-03
     rms-error for type  3:  V =  2.9079D-04     B =  2.2930D-03
     rms-error for type  4:  V =  6.2104D-04     B =  5.9899D-04
     rms-error for type  5:  V =  2.2217D-04     B =  3.4661D-04
     rms-error for type  6:  V =  1.0056D-03     B =  1.2638D-03
     rms-error for type  7:  V =  3.1508D-04     B =  2.2930D-03
     rms-error for type  8:  V =  5.4576D-04     B =  5.9899D-04
     iter.  33     average:  V =  1.0293D-03     B =  2.2930D-03

     execution time for last iteration        11.106 sec


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


 *******************************************************************************
  33 ERR 0.103E-02 0.229E-02 EF  0.69783  0.00000 D  33.796 M  -0.0008   0.0000
     ETOT      -3090.29809403    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397398     2     2    core     -
          Al     1  13   2  s  1/2      -6.758077     2     4    core     -
          Al     1  13   2  p  1/2      -4.001254
          Al     1  13   2  p  3/2      -3.968916     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635921     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147889     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703586
          Ti     2  22   2  p  3/2     -31.280594     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382446     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697733
          Ti     2  22   3  p  3/2      -1.649552     6    18    core     -

          V      3  23   1  s  1/2    -392.043055     2     2    core     -
          V      3  23   2  s  1/2     -42.999137     2     4    core     -
          V      3  23   2  p  1/2     -36.123401
          V      3  23   2  p  3/2     -35.603114     6    10    core     -
          V      3  23   3  s  1/2      -3.944352     2    12    core     -
          V      3  23   3  p  1/2      -2.087636
          V      3  23   3  p  3/2      -2.026143     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210451     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056175     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744323
          Cr     4  24   2  p  3/2     -40.110736     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495634     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465048
          Cr     4  24   3  p  3/2      -2.388304     6    18    core     -

          Al     5  13   1  s  1/2    -109.397398     2     2    core     -
          Al     5  13   2  s  1/2      -6.758076     2     4    core     -
          Al     5  13   2  p  1/2      -4.001253
          Al     5  13   2  p  3/2      -3.968916     6    10    core     -

          Ti     6  22   1  s  1/2    -355.635920     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147888     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703585
          Ti     6  22   2  p  3/2     -31.280593     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382446     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697732
          Ti     6  22   3  p  3/2      -1.649551     6    18    core     -

          V      7  23   1  s  1/2    -392.043053     2     2    core     -
          V      7  23   2  s  1/2     -42.999136     2     4    core     -
          V      7  23   2  p  1/2     -36.123400
          V      7  23   2  p  3/2     -35.603113     6    10    core     -
          V      7  23   3  s  1/2      -3.944351     2    12    core     -
          V      7  23   3  p  1/2      -2.087635
          V      7  23   3  p  3/2      -2.026142     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210458     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056182     2     4    core     -
          Cr     8  24   2  p  1/2     -40.744331
          Cr     8  24   2  p  3/2     -40.110743     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495640     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465053
          Cr     8  24   3  p  3/2      -2.388310     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39739749      -345273.132    -0.997
   1   1s1/2  1/2  -1   2    -109.39739903       345273.137     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75807634       -23343.631    -1.000
   1   2s1/2  1/2  -1   2      -6.75807732        23343.633     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96891597        -3545.435    -1.000
   1   2p3/2 -1/2  -2   3      -3.96891628        -1181.784    -0.333
   1   2p1/2 -1/2   1   6      -4.00125417        -6007.830     0.333
   1   2p3/2  1/2  -2   3      -3.96891659         1181.840     0.333
   1   2p1/2  1/2   1   3      -4.00125387         6007.773    -0.333
   1   2p3/2  3/2  -2   2      -3.96891689         3545.436     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    -355.63592306     -1761354.117    -0.992
   2   1s1/2  1/2  -1   2    -355.63591946      1761354.143     0.992
                                                      0.026    -0.000

   2   2s1/2 -1/2  -1   8     -38.14792304      -154128.432    -0.999
   2   2s1/2  1/2  -1   3     -38.14785396       154128.796     0.999
                                                      0.364    -0.000

   2   2p3/2 -3/2  -2  10     -31.28062207       -25845.993    -0.998
   2   2p3/2 -1/2  -2   3     -31.28060334        -8616.300    -0.333
   2   2p1/2 -1/2   1   5     -31.70357697       -45066.389     0.332
   2   2p3/2  1/2  -2   3     -31.28058460         8614.382     0.333
   2   2p1/2  1/2   1   3     -31.70359537        45068.246    -0.332
   2   2p3/2  3/2  -2   2     -31.28056587        25846.054     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.38255064       -21239.026    -1.000
   2   3s1/2  1/2  -1   3      -3.38234228        21239.004     1.000
                                                     -0.022     0.000

   2   3p3/2 -3/2  -2  14      -1.64965610        -2970.487    -1.000
   2   3p3/2 -1/2  -2   4      -1.64958628         -993.799    -0.329
   2   3p1/2 -1/2   1   5      -1.69769823        -5190.500     0.329
   2   3p3/2  1/2  -2   3      -1.64951665          986.570     0.337
   2   3p1/2  1/2   1   3      -1.69776787         5197.728    -0.337
   2   3p3/2  3/2  -2   3      -1.64944723         2970.485     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.365
                                      (S)             0.368
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000204

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04305550     -2023732.775    -0.991
   3   1s1/2  1/2  -1   2    -392.04305367      2023732.855     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.99939375      -180155.621    -0.998
   3   2s1/2  1/2  -1   3     -42.99888028       180158.466     0.998
                                                      2.844    -0.000

   3   2p3/2 -3/2  -2   9     -35.60331606       -30275.588    -0.998
   3   2p3/2 -1/2  -2   3     -35.60318129       -10098.519    -0.332
   3   2p1/2 -1/2   1   5     -36.12333499       -53006.670     0.331
   3   2p3/2  1/2  -2   3     -35.60304658        10085.382     0.333
   3   2p1/2  1/2   1   3     -36.12346688        53019.320    -0.332
   3   2p3/2  3/2  -2   3     -35.60291195        30276.069     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.94501998       -25401.054    -1.000
   3   3s1/2  1/2  -1   3      -3.94368420        25400.134     1.000
                                                     -0.920     0.000

   3   3p3/2 -3/2  -2  14      -2.02679661        -3602.414    -1.000
   3   3p3/2 -1/2  -2   4      -2.02635459        -1222.963    -0.314
   3   3p1/2 -1/2   1   5      -2.08742411        -6305.055     0.314
   3   3p3/2  1/2  -2   3      -2.02591890         1179.910     0.352
   3   3p1/2  1/2   1   3      -2.08786112         6348.314    -0.352
   3   3p3/2  3/2  -2   3      -2.02548927         3602.203     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.993
                                      (S)             2.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000378

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21045015     -2312159.704    -0.990
   4   1s1/2  1/2  -1   1    -430.21045091      2312159.626     0.990
                                                     -0.078     0.000

   4   2s1/2 -1/2  -1   7     -48.05590054      -209109.350    -0.998
   4   2s1/2  1/2  -1   3     -48.05644859       209106.291     0.998
                                                     -3.059     0.000

   4   2p3/2 -3/2  -2   9     -40.11052150       -35186.520    -0.998
   4   2p3/2 -1/2  -2   3     -40.11066425       -11722.111    -0.333
   4   2p1/2 -1/2   1   5     -40.74439302       -61889.006     0.332
   4   2p3/2  1/2  -2   3     -40.11080707        11735.410     0.332
   4   2p1/2  1/2   1   3     -40.74425338        61876.233    -0.331
   4   2p3/2  3/2  -2   3     -40.11094995        35186.002     0.998
                                                      0.008     0.000

   4   3s1/2 -1/2  -1  11      -4.49499383       -29944.919    -1.000
   4   3s1/2  1/2  -1   3      -4.49627501        29946.266     1.000
                                                      1.347    -0.000

   4   3p3/2 -3/2  -2  14      -2.38768247        -4285.834    -1.000
   4   3p3/2 -1/2  -2   4      -2.38809255        -1409.581    -0.348
   4   3p1/2 -1/2   1   5      -2.46526049        -7584.213     0.347
   4   3p3/2  1/2  -2   3      -2.38850706         1448.671     0.319
   4   3p1/2  1/2   1   3      -2.46484403         7544.815    -0.318
   4   3p3/2  3/2  -2   3      -2.38892613         4286.142     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.782
                                      (S)            -1.790
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000125

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39739687      -345273.132    -0.997
   5   1s1/2  1/2  -1   2    -109.39739841       345273.137     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.75807573       -23343.631    -1.000
   5   2s1/2  1/2  -1   2      -6.75807671        23343.633     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.96891536        -3545.435    -1.000
   5   2p3/2 -1/2  -2   3      -3.96891566        -1181.784    -0.333
   5   2p1/2 -1/2   1   6      -4.00125356        -6007.830     0.333
   5   2p3/2  1/2  -2   3      -3.96891597         1181.840     0.333
   5   2p1/2  1/2   1   3      -4.00125325         6007.773    -0.333
   5   2p3/2  3/2  -2   2      -3.96891628         3545.436     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63592208     -1761354.117    -0.992
   6   1s1/2  1/2  -1   2    -355.63591847      1761354.143     0.992
                                                      0.026    -0.000

   6   2s1/2 -1/2  -1   8     -38.14792207      -154128.431    -0.999
   6   2s1/2  1/2  -1   3     -38.14785299       154128.795     0.999
                                                      0.364    -0.000

   6   2p3/2 -3/2  -2  10     -31.28062110       -25845.993    -0.998
   6   2p3/2 -1/2  -2   3     -31.28060236        -8616.300    -0.333
   6   2p1/2 -1/2   1   5     -31.70357600       -45066.389     0.332
   6   2p3/2  1/2  -2   3     -31.28058363         8614.382     0.333
   6   2p1/2  1/2   1   3     -31.70359440        45068.246    -0.332
   6   2p3/2  3/2  -2   2     -31.28056489        25846.054     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38254974       -21239.026    -1.000
   6   3s1/2  1/2  -1   3      -3.38234138        21239.004     1.000
                                                     -0.022     0.000

   6   3p3/2 -3/2  -2  14      -1.64965521        -2970.487    -1.000
   6   3p3/2 -1/2  -2   4      -1.64958539         -993.799    -0.329
   6   3p1/2 -1/2   1   5      -1.69769734        -5190.500     0.329
   6   3p3/2  1/2  -2   3      -1.64951577          986.570     0.337
   6   3p1/2  1/2   1   3      -1.69776698         5197.728    -0.337
   6   3p3/2  3/2  -2   3      -1.64944634         2970.485     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.365
                                      (S)             0.368
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000204

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04305437     -2023732.775    -0.991
   7   1s1/2  1/2  -1   2    -392.04305254      2023732.855     0.991
                                                      0.079    -0.000

   7   2s1/2 -1/2  -1   7     -42.99939263      -180155.621    -0.998
   7   2s1/2  1/2  -1   3     -42.99887916       180158.466     0.998
                                                      2.844    -0.000

   7   2p3/2 -3/2  -2   9     -35.60331494       -30275.588    -0.998
   7   2p3/2 -1/2  -2   3     -35.60318017       -10098.519    -0.332
   7   2p1/2 -1/2   1   5     -36.12333387       -53006.670     0.331
   7   2p3/2  1/2  -2   3     -35.60304546        10085.382     0.333
   7   2p1/2  1/2   1   3     -36.12346576        53019.320    -0.332
   7   2p3/2  3/2  -2   3     -35.60291083        30276.069     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.94501897       -25401.053    -1.000
   7   3s1/2  1/2  -1   3      -3.94368319        25400.133     1.000
                                                     -0.920     0.000

   7   3p3/2 -3/2  -2  14      -2.02679561        -3602.414    -1.000
   7   3p3/2 -1/2  -2   4      -2.02635360        -1222.963    -0.314
   7   3p1/2 -1/2   1   5      -2.08742311        -6305.055     0.314
   7   3p3/2  1/2  -2   3      -2.02591791         1179.910     0.352
   7   3p1/2  1/2   1   3      -2.08786013         6348.314    -0.352
   7   3p3/2  3/2  -2   3      -2.02548827         3602.203     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.993
                                      (S)             2.003
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000378

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21045778     -2312159.704    -0.990
   8   1s1/2  1/2  -1   1    -430.21045854      2312159.626     0.990
                                                     -0.078     0.000

   8   2s1/2 -1/2  -1   7     -48.05590796      -209109.352    -0.998
   8   2s1/2  1/2  -1   3     -48.05645601       209106.292     0.998
                                                     -3.059     0.000

   8   2p3/2 -3/2  -2   9     -40.11052897       -35186.520    -0.998
   8   2p3/2 -1/2  -2   3     -40.11067172       -11722.111    -0.333
   8   2p1/2 -1/2   1   5     -40.74440049       -61889.007     0.332
   8   2p3/2  1/2  -2   3     -40.11081453        11735.410     0.332
   8   2p1/2  1/2   1   3     -40.74426085        61876.233    -0.331
   8   2p3/2  3/2  -2   3     -40.11095741        35186.003     0.998
                                                      0.008     0.000

   8   3s1/2 -1/2  -1  11      -4.49499960       -29944.925    -1.000
   8   3s1/2  1/2  -1   3      -4.49628077        29946.272     1.000
                                                      1.347    -0.000

   8   3p3/2 -3/2  -2  14      -2.38768806        -4285.836    -1.000
   8   3p3/2 -1/2  -2   4      -2.38809814        -1409.581    -0.348
   8   3p1/2 -1/2   1   5      -2.46526611        -7584.215     0.347
   8   3p3/2  1/2  -2   3      -2.38851265         1448.672     0.319
   8   3p1/2  1/2   1   3      -2.46484965         7544.817    -0.318
   8   3p3/2  3/2  -2   3      -2.38893172         4286.143     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.782
                                      (S)            -1.790
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000125


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319083268
                  INT       -0.0319083268     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000116642
                  INT       -0.0000116642     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000009301
                  INT       -0.0000009301     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407199229
                  INT       -0.0407199229     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001342683
                  INT       -0.0001342683     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000009355
                  INT       -0.0000009355     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225205425
                  INT       -0.0225205425     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004135543
                  INT       -0.0004135543     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000164063
                  INT        0.0000164063     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011987058
                  INT       -0.0011987058     RAT   1.0000000000
 IT   4  spin     DNS        0.0002523877
                  INT        0.0002523877     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000007435
                  INT        0.0000007435     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319083301
                  INT       -0.0319083301     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000116651
                  INT       -0.0000116651     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000009300
                  INT       -0.0000009300     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407200281
                  INT       -0.0407200281     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001342518
                  INT       -0.0001342518     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000009366
                  INT       -0.0000009366     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225198833
                  INT       -0.0225198833     RAT   1.0000000000
 IT   7  spin     DNS       -0.0004135475
                  INT       -0.0004135475     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000164060
                  INT        0.0000164060     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011943167
                  INT       -0.0011943167     RAT   1.0000000000
 IT   8  spin     DNS        0.0002523793
                  INT        0.0002523793     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000007478
                  INT        0.0000007478     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001487404
 <SCF>:     TOTDOSEF    33.7939100572  TOTDOSEFX   33.7939100572

 <CHRDNS>:  TOTNOS       9.0001487404  DQ           0.0001487404
 <CHRDNS>:  TOTDOS      33.7939100572  TOTDOSX     33.7939100572


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00014874 els.
 E_F CORRECTION     -0.00000440
 NEW FERMI ENERGY    0.69782071


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0003   0.0000  -0.00000 -0.00000     0.13 s      0.01
  p    1.7483   1.5396    0.0029  -0.0002   0.00004  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0008  -0.0001  -0.00015 -0.00001     0.00 cor    0.01
  f    0.3857   0.0607   -0.0000  -0.0000  -0.00006 -0.00000    0.00
 sum   4.1865   2.9916    0.0025  -0.0003  -0.00017 -0.00001     0.14 v+c    0.14
 E_band         1.28061408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0004  -0.0001  -0.00000  0.00000    -0.38 s      0.37
  p    2.6959   0.6912    0.0006  -0.0004   0.00009  0.00000     0.00 ns    -0.00
  d   14.8599   2.5961    0.0022  -0.0023   0.00164  0.00002     0.01 cor    0.37
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00006 -0.00000    0.00
 sum  18.2026   3.9138    0.0032  -0.0028   0.00167  0.00002    -0.36 v+c    0.00
 E_band         2.18722787 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0005  -0.0003  -0.00000  0.00000    -1.38 s      2.00
  p    2.5613   0.7541    0.0019  -0.0007   0.00007  0.00000     0.01 ns    -0.01
  d   18.5600   3.5877    0.0259  -0.0140  -0.00131  0.00026     0.12 cor    1.99
  f    0.3978   0.0641   -0.0001  -0.0000  -0.00006 -0.00000    0.00
 sum  21.7486   5.0069    0.0282  -0.0150  -0.00131  0.00026    -1.25 v+c    0.74
 E_band         2.83499713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0003   0.0002  -0.00000 -0.00000     1.01 s     -1.79
  p    2.5275   0.7902    0.0009  -0.0000   0.00009 -0.00000    -0.00 ns     0.01
  d   20.3085   4.6044   -0.0196   0.0152   0.00851 -0.00015    -0.12 cor   -1.78
  f    0.3822   0.0612    0.0000  -0.0000  -0.00006 -0.00000    0.00
 sum  23.4501   6.0876   -0.0183   0.0153   0.00855 -0.00015     0.89 v+c   -0.89
 E_band         3.48107111 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0003   0.0000  -0.00000 -0.00000     0.13 s      0.01
  p    1.7483   1.5396    0.0029  -0.0002   0.00004  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0008  -0.0001  -0.00015 -0.00001     0.00 cor    0.01
  f    0.3857   0.0607   -0.0000  -0.0000  -0.00006 -0.00000    0.00
 sum   4.1865   2.9916    0.0025  -0.0003  -0.00017 -0.00001     0.14 v+c    0.14
 E_band         1.28061371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0004  -0.0001  -0.00000  0.00000    -0.38 s      0.37
  p    2.6959   0.6912    0.0006  -0.0004   0.00009  0.00000     0.00 ns    -0.00
  d   14.8601   2.5961    0.0022  -0.0023   0.00164  0.00002     0.01 cor    0.37
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00006 -0.00000    0.00
 sum  18.2029   3.9138    0.0032  -0.0028   0.00167  0.00002    -0.36 v+c    0.00
 E_band         2.18722276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0005  -0.0003  -0.00000  0.00000    -1.38 s      2.00
  p    2.5613   0.7540    0.0019  -0.0007   0.00007  0.00000     0.01 ns    -0.01
  d   18.5603   3.5877    0.0259  -0.0140  -0.00131  0.00026     0.12 cor    1.99
  f    0.3978   0.0641   -0.0001  -0.0000  -0.00006 -0.00000    0.00
 sum  21.7488   5.0069    0.0282  -0.0150  -0.00131  0.00026    -1.25 v+c    0.74
 E_band         2.83499177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0003   0.0002  -0.00000 -0.00000     1.01 s     -1.79
  p    2.5275   0.7902    0.0009  -0.0000   0.00009 -0.00000    -0.00 ns     0.01
  d   20.3081   4.6046   -0.0196   0.0152   0.00851 -0.00015    -0.12 cor   -1.78
  f    0.3822   0.0612    0.0000  -0.0000  -0.00006 -0.00000    0.00
 sum  23.4497   6.0878   -0.0183   0.0153   0.00855 -0.00015     0.89 v+c   -0.89
 E_band         3.48116043 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7939   9.0000            -0.0014            0.00006
 E_band         4.89197472 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991624407918943     
 <SCF>:   QEL    21.913819841244688     
 <SCF>:   QEL    23.006886672448985     
 <SCF>:   QEL    24.087603175696678     
 <SCF>:   QEL    12.991621983456632     
 <SCF>:   QEL    21.913809058327601     
 <SCF>:   QEL    23.006873948985795     
 <SCF>:   QEL    24.087760911920697     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99162  -0.00838  -0.00000    1  -0.00002   0.00001
       2   721  22  21.91382  -0.08618  -0.00000    1  -0.00002   0.00001
       3   721  23  23.00689   0.00689   0.00000    1  -0.00002   0.00001
       4   721  24  24.08760   0.08760  -0.00000    1  -0.00002   0.00001
       5   721  13  12.99162  -0.00838  -0.00000    2   0.00002  -0.00001
       6   721  22  21.91381  -0.08619  -0.00000    2   0.00002  -0.00001
       7   721  23  23.00687   0.00687  -0.00000    2   0.00002  -0.00001
       8   721  24  24.08776   0.08776  -0.00000    2   0.00002  -0.00001

     total energy       -3090.29809667

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  2.1224D-04     B =  1.8192D-04
     rms-error for type  2:  V =  1.0921D-03     B =  6.9698D-04
     rms-error for type  3:  V =  1.5894D-04     B =  1.5442D-03
     rms-error for type  4:  V =  1.1959D-03     B =  3.3319D-04
     rms-error for type  5:  V =  3.4831D-04     B =  1.8192D-04
     rms-error for type  6:  V =  1.5706D-03     B =  6.9702D-04
     rms-error for type  7:  V =  6.4698D-04     B =  1.5442D-03
     rms-error for type  8:  V =  2.7859D-03     B =  3.3320D-04
     iter.  34     average:  V =  2.7859D-03     B =  1.5442D-03

     execution time for last iteration        11.114 sec


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


 *******************************************************************************
  34 ERR 0.279E-02 0.154E-02 EF  0.69782 -0.00000 D  33.794 M  -0.0014   0.0001
     ETOT      -3090.29809667    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397375     2     2    core     -
          Al     1  13   2  s  1/2      -6.758067     2     4    core     -
          Al     1  13   2  p  1/2      -4.001245
          Al     1  13   2  p  3/2      -3.968907     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635839     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147845     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703538
          Ti     2  22   2  p  3/2     -31.280546     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382440     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697727
          Ti     2  22   3  p  3/2      -1.649546     6    18    core     -

          V      3  23   1  s  1/2    -392.043008     2     2    core     -
          V      3  23   2  s  1/2     -42.999116     2     4    core     -
          V      3  23   2  p  1/2     -36.123377
          V      3  23   2  p  3/2     -35.603090     6    10    core     -
          V      3  23   3  s  1/2      -3.944352     2    12    core     -
          V      3  23   3  p  1/2      -2.087636
          V      3  23   3  p  3/2      -2.026143     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210382     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056153     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744295
          Cr     4  24   2  p  3/2     -40.110708     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495640     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465052
          Cr     4  24   3  p  3/2      -2.388309     6    18    core     -

          Al     5  13   1  s  1/2    -109.397375     2     2    core     -
          Al     5  13   2  s  1/2      -6.758067     2     4    core     -
          Al     5  13   2  p  1/2      -4.001245
          Al     5  13   2  p  3/2      -3.968907     6    10    core     -

          Ti     6  22   1  s  1/2    -355.635839     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147844     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703537
          Ti     6  22   2  p  3/2     -31.280546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382440     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697727
          Ti     6  22   3  p  3/2      -1.649546     6    18    core     -

          V      7  23   1  s  1/2    -392.043008     2     2    core     -
          V      7  23   2  s  1/2     -42.999116     2     4    core     -
          V      7  23   2  p  1/2     -36.123377
          V      7  23   2  p  3/2     -35.603090     6    10    core     -
          V      7  23   3  s  1/2      -3.944352     2    12    core     -
          V      7  23   3  p  1/2      -2.087636
          V      7  23   3  p  3/2      -2.026143     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210383     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056154     2     4    core     -
          Cr     8  24   2  p  1/2     -40.744296
          Cr     8  24   2  p  3/2     -40.110709     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495641     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465053
          Cr     8  24   3  p  3/2      -2.388310     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39737370      -345273.100    -0.997
   1   1s1/2  1/2  -1   2    -109.39737620       345273.104     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75806630       -23343.633    -1.000
   1   2s1/2  1/2  -1   2      -6.75806847        23343.635     1.000
                                                      0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96890624        -3545.435    -1.000
   1   2p3/2 -1/2  -2   4      -3.96890704        -1181.738    -0.333
   1   2p1/2 -1/2   1   5      -4.00124543        -6007.874     0.333
   1   2p3/2  1/2  -2   2      -3.96890785         1181.886     0.333
   1   2p1/2  1/2   1   3      -4.00124462         6007.726    -0.333
   1   2p3/2  3/2  -2   2      -3.96890866         3545.435     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    -355.63584064     -1761354.065    -0.992
   2   1s1/2  1/2  -1   2    -355.63583731      1761354.089     0.992
                                                      0.024    -0.000

   2   2s1/2 -1/2  -1   8     -38.14787186      -154128.385    -0.999
   2   2s1/2  1/2  -1   2     -38.14781727       154128.671     0.999
                                                      0.285    -0.000

   2   2p3/2 -3/2  -2  10     -31.28056801       -25845.981    -0.998
   2   2p3/2 -1/2  -2   4     -31.28055312        -8616.097    -0.333
   2   2p1/2 -1/2   1   5     -31.70353024       -45066.548     0.332
   2   2p3/2  1/2  -2   3     -31.28053824         8614.573     0.333
   2   2p1/2  1/2   1   3     -31.70354486        45068.024    -0.332
   2   2p3/2  3/2  -2   2     -31.28052336        25846.029     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38252243       -21238.973    -1.000
   2   3s1/2  1/2  -1   3      -3.38235733        21238.958     1.000
                                                     -0.015     0.000

   2   3p3/2 -3/2  -2  14      -1.64962931        -2970.476    -1.000
   2   3p3/2 -1/2  -2   4      -1.64957392         -993.042    -0.330
   2   3p1/2 -1/2   1   5      -1.69769990        -5191.236     0.330
   2   3p3/2  1/2  -2   3      -1.64951865          987.304     0.336
   2   3p1/2  1/2   1   3      -1.69775518         5196.973    -0.336
   2   3p3/2  3/2  -2   3      -1.64946350         2970.476     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.292
                                      (S)             0.295
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000168

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04300912     -2023732.739    -0.991
   3   1s1/2  1/2  -1   2    -392.04300768      2023732.811     0.991
                                                      0.071    -0.000

   3   2s1/2 -1/2  -1   7     -42.99934788      -180155.701    -0.998
   3   2s1/2  1/2  -1   3     -42.99888481       180158.267     0.998
                                                      2.567    -0.000

   3   2p3/2 -3/2  -2   9     -35.60327264       -30275.599    -0.998
   3   2p3/2 -1/2  -2   3     -35.60315112       -10097.867    -0.332
   3   2p1/2 -1/2   1   5     -36.12331766       -53007.272     0.331
   3   2p3/2  1/2  -2   3     -35.60302965        10086.022     0.333
   3   2p1/2  1/2   1   3     -36.12343658        53018.678    -0.332
   3   2p3/2  3/2  -2   3     -35.60290825        30276.033     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.94495410       -25401.001    -1.000
   3   3s1/2  1/2  -1   3      -3.94374959        25400.168     1.000
                                                     -0.833     0.000

   3   3p3/2 -3/2  -2  14      -2.02673208        -3602.402    -1.000
   3   3p3/2 -1/2  -2   4      -2.02633409        -1220.720    -0.316
   3   3p1/2 -1/2   1   5      -2.08744416        -6307.304     0.316
   3   3p3/2  1/2  -2   3      -2.02594124         1181.903     0.350
   3   3p1/2  1/2   1   3      -2.08783821         6346.308    -0.350
   3   3p3/2  3/2  -2   3      -2.02555332         3602.211     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.795
                                      (S)             1.805
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000340

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21038165     -2312159.632    -0.990
   4   1s1/2  1/2  -1   1    -430.21038230      2312159.574     0.990
                                                     -0.058     0.000

   4   2s1/2 -1/2  -1   7     -48.05594069      -209108.890    -0.998
   4   2s1/2  1/2  -1   3     -48.05636452       209106.528     0.998
                                                     -2.362     0.000

   4   2p3/2 -3/2  -2   9     -40.11054234       -35186.437    -0.998
   4   2p3/2 -1/2  -2   3     -40.11065275       -11723.607    -0.333
   4   2p1/2 -1/2   1   5     -40.74434898       -61887.520     0.332
   4   2p3/2  1/2  -2   3     -40.11076320        11733.892     0.332
   4   2p1/2  1/2   1   3     -40.74424099        61877.641    -0.331
   4   2p3/2  3/2  -2   3     -40.11087369        35186.037     0.998
                                                      0.006     0.000

   4   3s1/2 -1/2  -1  11      -4.49514380       -29945.105    -1.000
   4   3s1/2  1/2  -1   3      -4.49613600        29946.120     1.000
                                                      1.015    -0.000

   4   3p3/2 -3/2  -2  14      -2.38782686        -4285.876    -1.000
   4   3p3/2 -1/2  -2   4      -2.38814546        -1413.795    -0.344
   4   3p1/2 -1/2   1   5      -2.46521641        -7579.969     0.344
   4   3p3/2  1/2  -2   3      -2.38846674         1444.090     0.322
   4   3p1/2  1/2   1   3      -2.46489366         7549.442    -0.322
   4   3p3/2  3/2  -2   3      -2.38879075         4286.108     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.399
                                      (S)            -1.405
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000098

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39737361      -345273.100    -0.997
   5   1s1/2  1/2  -1   2    -109.39737611       345273.104     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.75806621       -23343.633    -1.000
   5   2s1/2  1/2  -1   2      -6.75806839        23343.635     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.96890615        -3545.435    -1.000
   5   2p3/2 -1/2  -2   4      -3.96890696        -1181.738    -0.333
   5   2p1/2 -1/2   1   5      -4.00124534        -6007.874     0.333
   5   2p3/2  1/2  -2   2      -3.96890776         1181.886     0.333
   5   2p1/2  1/2   1   3      -4.00124454         6007.726    -0.333
   5   2p3/2  3/2  -2   2      -3.96890857         3545.435     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63584050     -1761354.065    -0.992
   6   1s1/2  1/2  -1   2    -355.63583718      1761354.089     0.992
                                                      0.024    -0.000

   6   2s1/2 -1/2  -1   8     -38.14787172      -154128.385    -0.999
   6   2s1/2  1/2  -1   2     -38.14781714       154128.671     0.999
                                                      0.285    -0.000

   6   2p3/2 -3/2  -2  10     -31.28056787       -25845.981    -0.998
   6   2p3/2 -1/2  -2   4     -31.28055298        -8616.097    -0.333
   6   2p1/2 -1/2   1   5     -31.70353010       -45066.548     0.332
   6   2p3/2  1/2  -2   3     -31.28053810         8614.573     0.333
   6   2p1/2  1/2   1   3     -31.70354472        45068.024    -0.332
   6   2p3/2  3/2  -2   2     -31.28052322        25846.029     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38252230       -21238.973    -1.000
   6   3s1/2  1/2  -1   3      -3.38235720        21238.958     1.000
                                                     -0.015     0.000

   6   3p3/2 -3/2  -2  14      -1.64962919        -2970.476    -1.000
   6   3p3/2 -1/2  -2   4      -1.64957379         -993.042    -0.330
   6   3p1/2 -1/2   1   5      -1.69769977        -5191.236     0.330
   6   3p3/2  1/2  -2   3      -1.64951852          987.304     0.336
   6   3p1/2  1/2   1   3      -1.69775505         5196.973    -0.336
   6   3p3/2  3/2  -2   3      -1.64946338         2970.476     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.292
                                      (S)             0.295
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000168

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04300896     -2023732.739    -0.991
   7   1s1/2  1/2  -1   2    -392.04300752      2023732.811     0.991
                                                      0.071    -0.000

   7   2s1/2 -1/2  -1   7     -42.99934773      -180155.701    -0.998
   7   2s1/2  1/2  -1   3     -42.99888465       180158.267     0.998
                                                      2.567    -0.000

   7   2p3/2 -3/2  -2   9     -35.60327248       -30275.599    -0.998
   7   2p3/2 -1/2  -2   3     -35.60315096       -10097.867    -0.332
   7   2p1/2 -1/2   1   5     -36.12331750       -53007.272     0.331
   7   2p3/2  1/2  -2   3     -35.60302950        10086.022     0.333
   7   2p1/2  1/2   1   3     -36.12343642        53018.678    -0.332
   7   2p3/2  3/2  -2   3     -35.60290809        30276.033     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.94495396       -25401.001    -1.000
   7   3s1/2  1/2  -1   3      -3.94374944        25400.168     1.000
                                                     -0.833     0.000

   7   3p3/2 -3/2  -2  14      -2.02673194        -3602.402    -1.000
   7   3p3/2 -1/2  -2   4      -2.02633395        -1220.720    -0.316
   7   3p1/2 -1/2   1   5      -2.08744402        -6307.304     0.316
   7   3p3/2  1/2  -2   3      -2.02594110         1181.903     0.350
   7   3p1/2  1/2   1   3      -2.08783807         6346.308    -0.350
   7   3p3/2  3/2  -2   3      -2.02555318         3602.211     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.795
                                      (S)             1.805
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000340

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21038272     -2312159.632    -0.990
   8   1s1/2  1/2  -1   1    -430.21038337      2312159.574     0.990
                                                     -0.058     0.000

   8   2s1/2 -1/2  -1   7     -48.05594173      -209108.890    -0.998
   8   2s1/2  1/2  -1   3     -48.05636556       209106.528     0.998
                                                     -2.362     0.000

   8   2p3/2 -3/2  -2   9     -40.11054339       -35186.437    -0.998
   8   2p3/2 -1/2  -2   3     -40.11065380       -11723.607    -0.333
   8   2p1/2 -1/2   1   5     -40.74435003       -61887.520     0.332
   8   2p3/2  1/2  -2   3     -40.11076425        11733.892     0.332
   8   2p1/2  1/2   1   3     -40.74424204        61877.641    -0.331
   8   2p3/2  3/2  -2   3     -40.11087474        35186.037     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49514461       -29945.105    -1.000
   8   3s1/2  1/2  -1   3      -4.49613681        29946.121     1.000
                                                      1.015    -0.000

   8   3p3/2 -3/2  -2  14      -2.38782764        -4285.876    -1.000
   8   3p3/2 -1/2  -2   4      -2.38814625        -1413.795    -0.344
   8   3p1/2 -1/2   1   5      -2.46521720        -7579.970     0.344
   8   3p3/2  1/2  -2   3      -2.38846753         1444.090     0.322
   8   3p1/2  1/2   1   3      -2.46489445         7549.443    -0.322
   8   3p3/2  3/2  -2   3      -2.38879154         4286.108     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.399
                                      (S)            -1.405
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000098


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319079540
                  INT       -0.0319079540     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000085788
                  INT       -0.0000085788     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000008505
                  INT       -0.0000008505     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407212951
                  INT       -0.0407212951     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001098387
                  INT       -0.0001098387     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000000476
                  INT        0.0000000476     RAT   1.0000000006
 IT   3  charge   DNS       -0.0225208673
                  INT       -0.0225208673     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003561809
                  INT       -0.0003561809     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000155524
                  INT        0.0000155524     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011954929
                  INT       -0.0011954929     RAT   1.0000000000
 IT   4  spin     DNS        0.0002124638
                  INT        0.0002124638     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000014263
                  INT        0.0000014263     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319079545
                  INT       -0.0319079545     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000085789
                  INT       -0.0000085789     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000008505
                  INT       -0.0000008505     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407213099
                  INT       -0.0407213099     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001098369
                  INT       -0.0001098369     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000475
                  INT        0.0000000475     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225207745
                  INT       -0.0225207745     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003561803
                  INT       -0.0003561803     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000155523
                  INT        0.0000155523     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011948743
                  INT       -0.0011948743     RAT   1.0000000000
 IT   8  spin     DNS        0.0002124630
                  INT        0.0002124630     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000014268
                  INT        0.0000014268     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000159210
 <SCF>:     TOTDOSEF    33.7952829323  TOTDOSEFX   33.7952829323

 <CHRDNS>:  TOTNOS       9.0000159210  DQ           0.0000159210
 <CHRDNS>:  TOTDOS      33.7952829323  TOTDOSX     33.7952829323


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001592 els.
 E_F CORRECTION     -0.00000047
 NEW FERMI ENERGY    0.69782024


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0003   0.0000  -0.00000 -0.00000     0.15 s      0.01
  p    1.7484   1.5396    0.0028  -0.0001   0.00002  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0005  -0.0001  -0.00010 -0.00001     0.00 cor    0.01
  f    0.3858   0.0607    0.0000  -0.0000  -0.00004 -0.00000    0.00
 sum   4.1866   2.9916    0.0026  -0.0002  -0.00012 -0.00001     0.15 v+c    0.16
 E_band         1.28061276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0004  -0.0001  -0.00000  0.00000    -0.27 s      0.29
  p    2.6961   0.6912    0.0013  -0.0003   0.00007  0.00000     0.00 ns    -0.00
  d   14.8602   2.5961    0.0045  -0.0018   0.00136  0.00002     0.01 cor    0.29
  f    0.4144   0.0673    0.0001  -0.0000  -0.00005 -0.00000    0.00
 sum  18.2031   3.9138    0.0062  -0.0023   0.00138  0.00002    -0.26 v+c    0.03
 E_band         2.18722607 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0004  -0.0002  -0.00000  0.00000    -1.21 s      1.80
  p    2.5615   0.7540    0.0024  -0.0006   0.00005  0.00000     0.01 ns    -0.01
  d   18.5609   3.5877    0.0249  -0.0124  -0.00139  0.00023     0.11 cor    1.80
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00005 -0.00000    0.00
 sum  21.7496   5.0069    0.0278  -0.0133  -0.00138  0.00024    -1.09 v+c    0.71
 E_band         2.83499620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0003   0.0001  -0.00000 -0.00000     0.84 s     -1.40
  p    2.5277   0.7902    0.0016  -0.0000   0.00007 -0.00000    -0.00 ns     0.01
  d   20.3094   4.6045   -0.0127   0.0120   0.00671 -0.00011    -0.09 cor   -1.40
  f    0.3822   0.0612    0.0001  -0.0000  -0.00004 -0.00000    0.00
 sum  23.4512   6.0877   -0.0107   0.0120   0.00674 -0.00012     0.75 v+c   -0.65
 E_band         3.48111169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0003   0.0000  -0.00000 -0.00000     0.15 s      0.01
  p    1.7484   1.5396    0.0028  -0.0001   0.00002  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0005  -0.0001  -0.00010 -0.00001     0.00 cor    0.01
  f    0.3858   0.0607    0.0000  -0.0000  -0.00004 -0.00000    0.00
 sum   4.1866   2.9916    0.0026  -0.0002  -0.00012 -0.00001     0.15 v+c    0.16
 E_band         1.28061271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0004  -0.0001  -0.00000  0.00000    -0.27 s      0.29
  p    2.6961   0.6912    0.0013  -0.0003   0.00007  0.00000     0.00 ns    -0.00
  d   14.8602   2.5961    0.0045  -0.0018   0.00136  0.00002     0.01 cor    0.29
  f    0.4144   0.0673    0.0001  -0.0000  -0.00005 -0.00000    0.00
 sum  18.2032   3.9138    0.0062  -0.0023   0.00138  0.00002    -0.26 v+c    0.03
 E_band         2.18722535 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0004  -0.0002  -0.00000  0.00000    -1.21 s      1.80
  p    2.5615   0.7540    0.0024  -0.0006   0.00005  0.00000     0.01 ns    -0.01
  d   18.5609   3.5877    0.0249  -0.0124  -0.00139  0.00023     0.11 cor    1.80
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00005 -0.00000    0.00
 sum  21.7497   5.0069    0.0278  -0.0133  -0.00138  0.00024    -1.09 v+c    0.71
 E_band         2.83499545 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0003   0.0001  -0.00000 -0.00000     0.84 s     -1.40
  p    2.5277   0.7902    0.0016  -0.0000   0.00007 -0.00000    -0.00 ns     0.01
  d   20.3093   4.6045   -0.0127   0.0120   0.00671 -0.00011    -0.09 cor   -1.40
  f    0.3822   0.0612    0.0001  -0.0000  -0.00004 -0.00000    0.00
 sum  23.4511   6.0877   -0.0107   0.0120   0.00674 -0.00012     0.75 v+c   -0.65
 E_band         3.48112428 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7953   9.0000            -0.0019            0.00007
 E_band         4.89197613 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991621267501975     
 <SCF>:   QEL    21.913821455770314     
 <SCF>:   QEL    23.006883353678898     
 <SCF>:   QEL    24.087664636560440     
 <SCF>:   QEL    12.991620925945560     
 <SCF>:   QEL    21.913819936256250     
 <SCF>:   QEL    23.006881560076842     
 <SCF>:   QEL    24.087686864209719     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99162  -0.00838   0.00000    1  -0.00000   0.00000
       2   721  22  21.91382  -0.08618  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00688   0.00688   0.00000    1  -0.00000   0.00000
       4   721  24  24.08766   0.08766   0.00000    1  -0.00000   0.00000
       5   721  13  12.99162  -0.00838  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91382  -0.08618  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00688   0.00688  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08769   0.08769  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29809693

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  2.6881D-04     B =  1.6156D-04
     rms-error for type  2:  V =  1.1580D-03     B =  6.1131D-04
     rms-error for type  3:  V =  3.6411D-04     B =  1.4307D-03
     rms-error for type  4:  V =  1.7195D-03     B =  2.6173D-04
     rms-error for type  5:  V =  2.8383D-04     B =  1.6156D-04
     rms-error for type  6:  V =  1.2253D-03     B =  6.1132D-04
     rms-error for type  7:  V =  4.3256D-04     B =  1.4307D-03
     rms-error for type  8:  V =  1.9435D-03     B =  2.6173D-04
     iter.  35     average:  V =  1.9435D-03     B =  1.4307D-03

     execution time for last iteration        11.109 sec


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


 *******************************************************************************
  35 ERR 0.194E-02 0.143E-02 EF  0.69782 -0.00000 D  33.795 M  -0.0019   0.0001
     ETOT      -3090.29809693    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397413     2     2    core     -
          Al     1  13   2  s  1/2      -6.758039     2     4    core     -
          Al     1  13   2  p  1/2      -4.001221
          Al     1  13   2  p  3/2      -3.968883     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636027     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147910     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703617
          Ti     2  22   2  p  3/2     -31.280624     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382437     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649544     6    18    core     -

          V      3  23   1  s  1/2    -392.043276     2     2    core     -
          V      3  23   2  s  1/2     -42.999238     2     4    core     -
          V      3  23   2  p  1/2     -36.123517
          V      3  23   2  p  3/2     -35.603229     6    10    core     -
          V      3  23   3  s  1/2      -3.944358     2    12    core     -
          V      3  23   3  p  1/2      -2.087642
          V      3  23   3  p  3/2      -2.026148     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210944     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056435     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744614
          Cr     4  24   2  p  3/2     -40.111025     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495652     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465062
          Cr     4  24   3  p  3/2      -2.388317     6    18    core     -

          Al     5  13   1  s  1/2    -109.397412     2     2    core     -
          Al     5  13   2  s  1/2      -6.758038     2     4    core     -
          Al     5  13   2  p  1/2      -4.001220
          Al     5  13   2  p  3/2      -3.968882     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636025     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147909     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703616
          Ti     6  22   2  p  3/2     -31.280623     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697724
          Ti     6  22   3  p  3/2      -1.649543     6    18    core     -

          V      7  23   1  s  1/2    -392.043274     2     2    core     -
          V      7  23   2  s  1/2     -42.999237     2     4    core     -
          V      7  23   2  p  1/2     -36.123516
          V      7  23   2  p  3/2     -35.603228     6    10    core     -
          V      7  23   3  s  1/2      -3.944357     2    12    core     -
          V      7  23   3  p  1/2      -2.087641
          V      7  23   3  p  3/2      -2.026147     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210953     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056444     2     4    core     -
          Cr     8  24   2  p  1/2     -40.744623
          Cr     8  24   2  p  3/2     -40.111034     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495659     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465068
          Cr     8  24   3  p  3/2      -2.388324     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39741175      -345273.158    -0.997
   1   1s1/2  1/2  -1   2    -109.39741434       345273.162     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75803769       -23343.660    -1.000
   1   2s1/2  1/2  -1   2      -6.75803996        23343.662     1.000
                                                      0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96888174        -3545.443    -1.000
   1   2p3/2 -1/2  -2   4      -3.96888258        -1181.738    -0.333
   1   2p1/2 -1/2   1   5      -4.00122109        -6007.892     0.333
   1   2p3/2  1/2  -2   3      -3.96888342         1181.891     0.333
   1   2p1/2  1/2   1   3      -4.00122025         6007.738    -0.333
   1   2p3/2  3/2  -2   2      -3.96888425         3545.444     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    -355.63602828     -1761354.225    -0.992
   2   1s1/2  1/2  -1   2    -355.63602497      1761354.249     0.992
                                                      0.025    -0.000

   2   2s1/2 -1/2  -1   8     -38.14793827      -154128.607    -0.999
   2   2s1/2  1/2  -1   2     -38.14788125       154128.906     0.999
                                                      0.299    -0.000

   2   2p3/2 -3/2  -2  10     -31.28064775       -25846.033    -0.998
   2   2p3/2 -1/2  -2   3     -31.28063223        -8616.148    -0.333
   2   2p1/2 -1/2   1   5     -31.70360969       -45066.609     0.332
   2   2p3/2  1/2  -2   3     -31.28061670         8614.558     0.333
   2   2p1/2  1/2   1   3     -31.70362494        45068.148    -0.332
   2   2p3/2  3/2  -2   2     -31.28060118        25846.083     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.38252322       -21238.995    -1.000
   2   3s1/2  1/2  -1   3      -3.38235073        21238.979     1.000
                                                     -0.016     0.000

   2   3p3/2 -3/2  -2  14      -1.64963107        -2970.478    -1.000
   2   3p3/2 -1/2  -2   4      -1.64957321         -993.171    -0.330
   2   3p1/2 -1/2   1   5      -1.69769682        -5191.113     0.330
   2   3p3/2  1/2  -2   3      -1.64951549          987.179     0.336
   2   3p1/2  1/2   1   3      -1.69775456         5197.104    -0.336
   2   3p3/2  3/2  -2   3      -1.64945791         2970.478     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.305
                                      (S)             0.307
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000174

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04327630     -2023732.931    -0.991
   3   1s1/2  1/2  -1   2    -392.04327489      2023733.003     0.991
                                                      0.073    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947312      -180155.991    -0.998
   3   2s1/2  1/2  -1   3     -42.99900335       180158.595     0.998
                                                      2.604    -0.000

   3   2p3/2 -3/2  -2   9     -35.60341421       -30275.665    -0.998
   3   2p3/2 -1/2  -2   3     -35.60329093       -10097.976    -0.332
   3   2p1/2 -1/2   1   5     -36.12345707       -53007.309     0.331
   3   2p3/2  1/2  -2   3     -35.60316772        10085.960     0.333
   3   2p1/2  1/2   1   3     -36.12357771        53018.880    -0.332
   3   2p3/2  3/2  -2   3     -35.60304456        30276.105     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.94496928       -25401.134    -1.000
   3   3s1/2  1/2  -1   3      -3.94374718        25400.289     1.000
                                                     -0.846     0.000

   3   3p3/2 -3/2  -2  14      -2.02674580        -3602.427    -1.000
   3   3p3/2 -1/2  -2   4      -2.02634193        -1221.027    -0.316
   3   3p1/2 -1/2   1   5      -2.08744699        -6307.046     0.316
   3   3p3/2  1/2  -2   3      -2.02594335         1181.643     0.350
   3   3p1/2  1/2   1   3      -2.08784679         6346.619    -0.350
   3   3p3/2  3/2  -2   3      -2.02554984         3602.234     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.822
                                      (S)             1.831
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000345

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21094327     -2312160.009    -0.990
   4   1s1/2  1/2  -1   1    -430.21094401      2312159.952     0.990
                                                     -0.057     0.000

   4   2s1/2 -1/2  -1   7     -48.05622670      -209109.534    -0.998
   4   2s1/2  1/2  -1   3     -48.05664277       209107.215     0.998
                                                     -2.319     0.000

   4   2p3/2 -3/2  -2   9     -40.11086195       -35186.578    -0.998
   4   2p3/2 -1/2  -2   3     -40.11097035       -11723.749    -0.333
   4   2p1/2 -1/2   1   5     -40.74466748       -61887.682     0.332
   4   2p3/2  1/2  -2   3     -40.11107879        11733.846     0.332
   4   2p1/2  1/2   1   3     -40.74456146        61877.983    -0.331
   4   2p3/2  3/2  -2   3     -40.11118726        35186.186     0.998
                                                      0.006     0.000

   4   3s1/2 -1/2  -1  11      -4.49516509       -29945.483    -1.000
   4   3s1/2  1/2  -1   3      -4.49613903        29946.488     1.000
                                                      1.005    -0.000

   4   3p3/2 -3/2  -2  14      -2.38784391        -4285.949    -1.000
   4   3p3/2 -1/2  -2   4      -2.38815660        -1414.092    -0.344
   4   3p1/2 -1/2   1   5      -2.46522267        -7579.822     0.344
   4   3p3/2  1/2  -2   3      -2.38847186         1443.820     0.322
   4   3p1/2  1/2   1   3      -2.46490595         7549.865    -0.322
   4   3p3/2  3/2  -2   3      -2.38878976         4286.179     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.365
                                      (S)            -1.372
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000095

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39741101      -345273.158    -0.997
   5   1s1/2  1/2  -1   2    -109.39741360       345273.162     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.75803695       -23343.660    -1.000
   5   2s1/2  1/2  -1   2      -6.75803922        23343.662     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.96888100        -3545.443    -1.000
   5   2p3/2 -1/2  -2   4      -3.96888184        -1181.738    -0.333
   5   2p1/2 -1/2   1   5      -4.00122036        -6007.892     0.333
   5   2p3/2  1/2  -2   3      -3.96888268         1181.891     0.333
   5   2p1/2  1/2   1   3      -4.00121952         6007.738    -0.333
   5   2p3/2  3/2  -2   2      -3.96888352         3545.444     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63602710     -1761354.225    -0.992
   6   1s1/2  1/2  -1   2    -355.63602379      1761354.249     0.992
                                                      0.025    -0.000

   6   2s1/2 -1/2  -1   8     -38.14793711      -154128.607    -0.999
   6   2s1/2  1/2  -1   2     -38.14788009       154128.906     0.999
                                                      0.299    -0.000

   6   2p3/2 -3/2  -2  10     -31.28064659       -25846.033    -0.998
   6   2p3/2 -1/2  -2   3     -31.28063106        -8616.148    -0.333
   6   2p1/2 -1/2   1   5     -31.70360852       -45066.609     0.332
   6   2p3/2  1/2  -2   3     -31.28061554         8614.558     0.333
   6   2p1/2  1/2   1   3     -31.70362377        45068.148    -0.332
   6   2p3/2  3/2  -2   2     -31.28060001        25846.083     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38252215       -21238.995    -1.000
   6   3s1/2  1/2  -1   3      -3.38234966        21238.978     1.000
                                                     -0.016     0.000

   6   3p3/2 -3/2  -2  14      -1.64963001        -2970.478    -1.000
   6   3p3/2 -1/2  -2   4      -1.64957215         -993.171    -0.330
   6   3p1/2 -1/2   1   5      -1.69769576        -5191.112     0.330
   6   3p3/2  1/2  -2   3      -1.64951443          987.179     0.336
   6   3p1/2  1/2   1   3      -1.69775349         5197.104    -0.336
   6   3p3/2  3/2  -2   3      -1.64945685         2970.478     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.305
                                      (S)             0.307
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04327495     -2023732.931    -0.991
   7   1s1/2  1/2  -1   2    -392.04327354      2023733.003     0.991
                                                      0.073    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947179      -180155.990    -0.998
   7   2s1/2  1/2  -1   3     -42.99900202       180158.595     0.998
                                                      2.604    -0.000

   7   2p3/2 -3/2  -2   9     -35.60341287       -30275.665    -0.998
   7   2p3/2 -1/2  -2   3     -35.60328960       -10097.976    -0.332
   7   2p1/2 -1/2   1   5     -36.12345573       -53007.309     0.331
   7   2p3/2  1/2  -2   3     -35.60316638        10085.960     0.333
   7   2p1/2  1/2   1   3     -36.12357637        53018.880    -0.332
   7   2p3/2  3/2  -2   3     -35.60304322        30276.105     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.94496807       -25401.134    -1.000
   7   3s1/2  1/2  -1   3      -3.94374597        25400.288     1.000
                                                     -0.846     0.000

   7   3p3/2 -3/2  -2  14      -2.02674461        -3602.427    -1.000
   7   3p3/2 -1/2  -2   4      -2.02634074        -1221.027    -0.316
   7   3p1/2 -1/2   1   5      -2.08744579        -6307.045     0.316
   7   3p3/2  1/2  -2   3      -2.02594216         1181.643     0.350
   7   3p1/2  1/2   1   3      -2.08784560         6346.619    -0.350
   7   3p3/2  3/2  -2   3      -2.02554865         3602.234     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.822
                                      (S)             1.831
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000345

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21095238     -2312160.009    -0.990
   8   1s1/2  1/2  -1   1    -430.21095312      2312159.952     0.990
                                                     -0.057     0.000

   8   2s1/2 -1/2  -1   7     -48.05623556      -209109.536    -0.998
   8   2s1/2  1/2  -1   3     -48.05665163       209107.217     0.998
                                                     -2.319     0.000

   8   2p3/2 -3/2  -2   9     -40.11087086       -35186.578    -0.998
   8   2p3/2 -1/2  -2   3     -40.11097926       -11723.749    -0.333
   8   2p1/2 -1/2   1   5     -40.74467640       -61887.683     0.332
   8   2p3/2  1/2  -2   3     -40.11108770        11733.846     0.332
   8   2p1/2  1/2   1   3     -40.74457037        61877.983    -0.331
   8   2p3/2  3/2  -2   3     -40.11119617        35186.186     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49517197       -29945.490    -1.000
   8   3s1/2  1/2  -1   3      -4.49614592        29946.495     1.000
                                                      1.005    -0.000

   8   3p3/2 -3/2  -2  14      -2.38785059        -4285.951    -1.000
   8   3p3/2 -1/2  -2   4      -2.38816328        -1414.093    -0.344
   8   3p1/2 -1/2   1   5      -2.46522938        -7579.825     0.344
   8   3p3/2  1/2  -2   3      -2.38847854         1443.821     0.322
   8   3p1/2  1/2   1   3      -2.46491266         7549.868    -0.322
   8   3p3/2  3/2  -2   3      -2.38879643         4286.181     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.365
                                      (S)            -1.372
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000095


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319076496
                  INT       -0.0319076496     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000083125
                  INT       -0.0000083125     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000008712
                  INT       -0.0000008712     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407207883
                  INT       -0.0407207883     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001115382
                  INT       -0.0001115382     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000003507
                  INT        0.0000003507     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225208472
                  INT       -0.0225208472     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003581113
                  INT       -0.0003581113     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000159255
                  INT        0.0000159255     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011975607
                  INT       -0.0011975607     RAT   1.0000000000
 IT   4  spin     DNS        0.0002127683
                  INT        0.0002127683     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000015444
                  INT        0.0000015444     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319076534
                  INT       -0.0319076534     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000083133
                  INT       -0.0000083133     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000008710
                  INT       -0.0000008710     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407209144
                  INT       -0.0407209144     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001115229
                  INT       -0.0001115229     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003497
                  INT        0.0000003497     RAT   0.9999999999
 IT   7  charge   DNS       -0.0225200606
                  INT       -0.0225200606     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003581067
                  INT       -0.0003581067     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000159253
                  INT        0.0000159253     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011923203
                  INT       -0.0011923203     RAT   1.0000000000
 IT   8  spin     DNS        0.0002127621
                  INT        0.0002127621     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000015485
                  INT        0.0000015485     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999228286
 <SCF>:     TOTDOSEF    33.7965787707  TOTDOSEFX   33.7965787707

 <CHRDNS>:  TOTNOS       8.9999228286  DQ          -0.0000771714
 <CHRDNS>:  TOTDOS      33.7965787707  TOTDOSX     33.7965787707


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00007717 els.
 E_F CORRECTION      0.00000228
 NEW FERMI ENERGY    0.69782252


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0003   0.0000  -0.00000 -0.00000     0.16 s      0.01
  p    1.7484   1.5396    0.0030  -0.0001   0.00002  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0005  -0.0001  -0.00009 -0.00001     0.00 cor    0.01
  f    0.3858   0.0607    0.0001  -0.0000  -0.00004 -0.00000    0.00
 sum   4.1867   2.9916    0.0028  -0.0002  -0.00011 -0.00001     0.16 v+c    0.17
 E_band         1.28062265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0004  -0.0001  -0.00000  0.00000    -0.27 s      0.31
  p    2.6962   0.6912    0.0015  -0.0004   0.00007  0.00000     0.00 ns    -0.00
  d   14.8602   2.5961    0.0051  -0.0019   0.00136  0.00002     0.01 cor    0.31
  f    0.4144   0.0673    0.0001  -0.0000  -0.00005 -0.00000    0.00
 sum  18.2033   3.9139    0.0071  -0.0023   0.00138  0.00002    -0.26 v+c    0.05
 E_band         2.18726081 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0004  -0.0002  -0.00000  0.00000    -1.21 s      1.83
  p    2.5616   0.7541    0.0027  -0.0006   0.00005  0.00000     0.01 ns    -0.01
  d   18.5612   3.5878    0.0259  -0.0126  -0.00145  0.00024     0.11 cor    1.82
  f    0.3978   0.0641    0.0000  -0.0000  -0.00004 -0.00000    0.00
 sum  21.7501   5.0069    0.0290  -0.0135  -0.00144  0.00024    -1.09 v+c    0.73
 E_band         2.83502916 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2319   0.6317    0.0003   0.0001  -0.00000 -0.00000     0.83 s     -1.37
  p    2.5279   0.7902    0.0018  -0.0001   0.00007 -0.00000    -0.00 ns     0.01
  d   20.3111   4.6044   -0.0114   0.0118   0.00661 -0.00011    -0.09 cor   -1.37
  f    0.3822   0.0612    0.0001  -0.0000  -0.00004 -0.00000    0.00
 sum  23.4530   6.0875   -0.0091   0.0118   0.00664 -0.00011     0.74 v+c   -0.62
 E_band         3.48104647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0003   0.0000  -0.00000 -0.00000     0.16 s      0.01
  p    1.7484   1.5396    0.0030  -0.0001   0.00002  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0005  -0.0001  -0.00009 -0.00001     0.00 cor    0.01
  f    0.3858   0.0607    0.0001  -0.0000  -0.00004 -0.00000    0.00
 sum   4.1867   2.9916    0.0028  -0.0002  -0.00011 -0.00001     0.16 v+c    0.17
 E_band         1.28062221 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0004  -0.0001  -0.00000  0.00000    -0.27 s      0.31
  p    2.6962   0.6912    0.0015  -0.0004   0.00007  0.00000     0.00 ns    -0.00
  d   14.8604   2.5961    0.0051  -0.0019   0.00136  0.00002     0.01 cor    0.31
  f    0.4144   0.0673    0.0001  -0.0000  -0.00005 -0.00000    0.00
 sum  18.2035   3.9139    0.0071  -0.0023   0.00138  0.00002    -0.26 v+c    0.05
 E_band         2.18725470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0004  -0.0002  -0.00000  0.00000    -1.21 s      1.83
  p    2.5616   0.7541    0.0027  -0.0006   0.00005  0.00000     0.01 ns    -0.01
  d   18.5615   3.5877    0.0259  -0.0126  -0.00145  0.00024     0.11 cor    1.82
  f    0.3978   0.0641    0.0000  -0.0000  -0.00004 -0.00000    0.00
 sum  21.7504   5.0069    0.0290  -0.0135  -0.00144  0.00024    -1.09 v+c    0.73
 E_band         2.83502276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2319   0.6317    0.0003   0.0001  -0.00000 -0.00000     0.83 s     -1.37
  p    2.5279   0.7902    0.0018  -0.0001   0.00007 -0.00000    -0.00 ns     0.01
  d   20.3106   4.6046   -0.0114   0.0118   0.00661 -0.00011    -0.09 cor   -1.37
  f    0.3822   0.0612    0.0001  -0.0000  -0.00004 -0.00000    0.00
 sum  23.4526   6.0877   -0.0091   0.0118   0.00664 -0.00011     0.74 v+c   -0.62
 E_band         3.48115309 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7966   9.0000            -0.0021            0.00007
 E_band         4.89200297 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991633069563962     
 <SCF>:   QEL    21.913874074160709     
 <SCF>:   QEL    23.006920107814473     
 <SCF>:   QEL    24.087494081649858     
 <SCF>:   QEL    12.991630175618445     
 <SCF>:   QEL    21.913861202964615     
 <SCF>:   QEL    23.006904923206196     
 <SCF>:   QEL    24.087682365021738     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99163  -0.00837  -0.00000    1  -0.00002   0.00001
       2   721  22  21.91387  -0.08613  -0.00000    1  -0.00002   0.00001
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00002   0.00001
       4   721  24  24.08749   0.08749  -0.00000    1  -0.00002   0.00001
       5   721  13  12.99163  -0.00837  -0.00000    2   0.00002  -0.00001
       6   721  22  21.91386  -0.08614  -0.00000    2   0.00002  -0.00001
       7   721  23  23.00690   0.00690  -0.00000    2   0.00002  -0.00001
       8   721  24  24.08768   0.08768  -0.00000    2   0.00002  -0.00001

     total energy       -3090.29809676

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  4.1080D-04     B =  1.7082D-04
     rms-error for type  2:  V =  2.6321D-04     B =  6.3891D-04
     rms-error for type  3:  V =  2.7517D-04     B =  1.4600D-03
     rms-error for type  4:  V =  3.9250D-04     B =  2.4112D-04
     rms-error for type  5:  V =  2.9897D-04     B =  1.7082D-04
     rms-error for type  6:  V =  8.2069D-04     B =  6.3895D-04
     rms-error for type  7:  V =  3.6663D-04     B =  1.4600D-03
     rms-error for type  8:  V =  1.5362D-03     B =  2.4113D-04
     iter.  36     average:  V =  1.5362D-03     B =  1.4600D-03

     execution time for last iteration        11.108 sec


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


 *******************************************************************************
  36 ERR 0.154E-02 0.146E-02 EF  0.69782  0.00000 D  33.797 M  -0.0021   0.0001
     ETOT      -3090.29809676    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397340     2     2    core     -
          Al     1  13   2  s  1/2      -6.758031     2     4    core     -
          Al     1  13   2  p  1/2      -4.001211
          Al     1  13   2  p  3/2      -3.968874     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635759     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147765     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703457
          Ti     2  22   2  p  3/2     -31.280465     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382416     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697708
          Ti     2  22   3  p  3/2      -1.649527     6    18    core     -

          V      3  23   1  s  1/2    -392.043110     2     2    core     -
          V      3  23   2  s  1/2     -42.999157     2     4    core     -
          V      3  23   2  p  1/2     -36.123426
          V      3  23   2  p  3/2     -35.603139     6    10    core     -
          V      3  23   3  s  1/2      -3.944354     2    12    core     -
          V      3  23   3  p  1/2      -2.087638
          V      3  23   3  p  3/2      -2.026144     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210639     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056290     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744448
          Cr     4  24   2  p  3/2     -40.110859     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495652     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465061
          Cr     4  24   3  p  3/2      -2.388316     6    18    core     -

          Al     5  13   1  s  1/2    -109.397339     2     2    core     -
          Al     5  13   2  s  1/2      -6.758030     2     4    core     -
          Al     5  13   2  p  1/2      -4.001211
          Al     5  13   2  p  3/2      -3.968873     6    10    core     -

          Ti     6  22   1  s  1/2    -355.635759     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147765     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703457
          Ti     6  22   2  p  3/2     -31.280465     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382415     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697707
          Ti     6  22   3  p  3/2      -1.649527     6    18    core     -

          V      7  23   1  s  1/2    -392.043110     2     2    core     -
          V      7  23   2  s  1/2     -42.999157     2     4    core     -
          V      7  23   2  p  1/2     -36.123425
          V      7  23   2  p  3/2     -35.603138     6    10    core     -
          V      7  23   3  s  1/2      -3.944354     2    12    core     -
          V      7  23   3  p  1/2      -2.087638
          V      7  23   3  p  3/2      -2.026144     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210642     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056293     2     4    core     -
          Cr     8  24   2  p  1/2     -40.744451
          Cr     8  24   2  p  3/2     -40.110862     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495654     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465063
          Cr     8  24   3  p  3/2      -2.388319     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39733766      -345273.057    -0.997
   1   1s1/2  1/2  -1   2    -109.39734164       345273.056     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75802849       -23343.654    -1.000
   1   2s1/2  1/2  -1   2      -6.75803259        23343.655     1.000
                                                      0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96887129        -3545.438    -1.000
   1   2p3/2 -1/2  -2   3      -3.96887292        -1181.663    -0.333
   1   2p1/2 -1/2   1   5      -4.00121217        -6007.955     0.333
   1   2p3/2  1/2  -2   2      -3.96887456         1181.962     0.333
   1   2p1/2  1/2   1   2      -4.00121054         6007.656    -0.333
   1   2p3/2  3/2  -2   2      -3.96887619         3545.438     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    -355.63576034     -1761354.067    -0.992
   2   1s1/2  1/2  -1   2    -355.63575783      1761354.084     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.14777423      -154128.437    -0.999
   2   2s1/2  1/2  -1   2     -38.14775567       154128.528     0.999
                                                      0.090    -0.000

   2   2p3/2 -3/2  -2  10     -31.28047340       -25845.992    -0.998
   2   2p3/2 -1/2  -2   3     -31.28046813        -8615.603    -0.333
   2   2p1/2 -1/2   1   5     -31.70345466       -45067.014     0.332
   2   2p3/2  1/2  -2   3     -31.28046285         8615.063     0.333
   2   2p1/2  1/2   1   3     -31.70345986        45067.539    -0.332
   2   2p3/2  3/2  -2   2     -31.28045757        25846.007     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38244418       -21238.819    -1.000
   2   3s1/2  1/2  -1   3      -3.38238703        21238.822     1.000
                                                      0.003    -0.000

   2   3p3/2 -3/2  -2  14      -1.64955636        -2970.442    -1.000
   2   3p3/2 -1/2  -2   3      -1.64953693         -991.157    -0.332
   2   3p1/2 -1/2   1   5      -1.69769803        -5193.057     0.332
   2   3p3/2  1/2  -2   3      -1.64951752          989.142     0.334
   2   3p1/2  1/2   1   3      -1.69771743         5195.068    -0.334
   2   3p3/2  3/2  -2   3      -1.64949811         2970.446     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000075

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04311071     -2023732.820    -0.991
   3   1s1/2  1/2  -1   1    -392.04311012      2023732.870     0.991
                                                      0.050    -0.000

   3   2s1/2 -1/2  -1   7     -42.99931874      -180156.196    -0.998
   3   2s1/2  1/2  -1   3     -42.99899609       180157.988     0.998
                                                      1.791    -0.000

   3   2p3/2 -3/2  -2   9     -35.60326553       -30275.691    -0.998
   3   2p3/2 -1/2  -2   3     -35.60318092       -10096.075    -0.332
   3   2p1/2 -1/2   1   5     -36.12338442       -53009.053     0.331
   3   2p3/2  1/2  -2   3     -35.60309634        10087.826     0.333
   3   2p1/2  1/2   1   3     -36.12346723        53016.995    -0.332
   3   2p3/2  3/2  -2   3     -35.60301178        30275.994     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94477368       -25400.947    -1.000
   3   3s1/2  1/2  -1   3      -3.94393485        25400.359     1.000
                                                     -0.588     0.000

   3   3p3/2 -3/2  -2  14      -2.02655465        -3602.387    -1.000
   3   3p3/2 -1/2  -2   4      -2.02627865        -1214.547    -0.321
   3   3p1/2 -1/2   1   5      -2.08750327        -6313.531     0.321
   3   3p3/2  1/2  -2   3      -2.02600513         1187.525     0.345
   3   3p1/2  1/2   1   3      -2.08777763         6340.684    -0.345
   3   3p3/2  3/2  -2   3      -2.02573402         3602.252     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.247
                                      (S)             1.253
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000236

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21063916     -2312159.788    -0.990
   4   1s1/2  1/2  -1   1    -430.21063967      2312159.767     0.990
                                                     -0.021     0.000

   4   2s1/2 -1/2  -1   7     -48.05620201      -209108.450    -0.998
   4   2s1/2  1/2  -1   3     -48.05637796       209107.480     0.998
                                                     -0.970     0.000

   4   2p3/2 -3/2  -2   9     -40.11079062       -35186.378    -0.998
   4   2p3/2 -1/2  -2   3     -40.11083651       -11726.629    -0.333
   4   2p1/2 -1/2   1   5     -40.74447001       -61884.738     0.332
   4   2p3/2  1/2  -2   3     -40.11088239        11730.902     0.332
   4   2p1/2  1/2   1   3     -40.74442513        61880.632    -0.331
   4   2p3/2  3/2  -2   2     -40.11092829        35186.213     0.998
                                                      0.003     0.000

   4   3s1/2 -1/2  -1  11      -4.49544324       -29945.723    -1.000
   4   3s1/2  1/2  -1   3      -4.49586046        29946.066     1.000
                                                      0.343    -0.000

   4   3p3/2 -3/2  -2  14      -2.38811247        -4286.008    -1.000
   4   3p3/2 -1/2  -2   3      -2.38824786        -1422.328    -0.338
   4   3p1/2 -1/2   1   5      -2.46512950        -7571.475     0.338
   4   3p3/2  1/2  -2   3      -2.38838373         1435.137     0.328
   4   3p1/2  1/2   1   3      -2.46499312         7558.588    -0.328
   4   3p3/2  3/2  -2   3      -2.38852008         4286.088     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.645
                                      (S)            -0.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000046

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39733741      -345273.057    -0.997
   5   1s1/2  1/2  -1   2    -109.39734139       345273.056     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.75802824       -23343.654    -1.000
   5   2s1/2  1/2  -1   2      -6.75803234        23343.655     1.000
                                                      0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.96887104        -3545.438    -1.000
   5   2p3/2 -1/2  -2   3      -3.96887268        -1181.663    -0.333
   5   2p1/2 -1/2   1   5      -4.00121192        -6007.955     0.333
   5   2p3/2  1/2  -2   2      -3.96887431         1181.962     0.333
   5   2p1/2  1/2   1   2      -4.00121029         6007.656    -0.333
   5   2p3/2  3/2  -2   2      -3.96887594         3545.438     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    -355.63575994     -1761354.067    -0.992
   6   1s1/2  1/2  -1   2    -355.63575743      1761354.084     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.14777384      -154128.437    -0.999
   6   2s1/2  1/2  -1   2     -38.14775528       154128.528     0.999
                                                      0.090    -0.000

   6   2p3/2 -3/2  -2  10     -31.28047301       -25845.992    -0.998
   6   2p3/2 -1/2  -2   3     -31.28046773        -8615.603    -0.333
   6   2p1/2 -1/2   1   5     -31.70345427       -45067.014     0.332
   6   2p3/2  1/2  -2   3     -31.28046246         8615.063     0.333
   6   2p1/2  1/2   1   3     -31.70345947        45067.539    -0.332
   6   2p3/2  3/2  -2   2     -31.28045718        25846.007     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38244382       -21238.819    -1.000
   6   3s1/2  1/2  -1   3      -3.38238667        21238.822     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.64955600        -2970.442    -1.000
   6   3p3/2 -1/2  -2   3      -1.64953657         -991.157    -0.332
   6   3p1/2 -1/2   1   5      -1.69769767        -5193.057     0.332
   6   3p3/2  1/2  -2   3      -1.64951716          989.142     0.334
   6   3p1/2  1/2   1   3      -1.69771707         5195.068    -0.334
   6   3p3/2  3/2  -2   3      -1.64949776         2970.446     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000075

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04311025     -2023732.820    -0.991
   7   1s1/2  1/2  -1   1    -392.04310966      2023732.870     0.991
                                                      0.050    -0.000

   7   2s1/2 -1/2  -1   7     -42.99931829      -180156.196    -0.998
   7   2s1/2  1/2  -1   3     -42.99899564       180157.988     0.998
                                                      1.791    -0.000

   7   2p3/2 -3/2  -2   9     -35.60326508       -30275.691    -0.998
   7   2p3/2 -1/2  -2   3     -35.60318047       -10096.075    -0.332
   7   2p1/2 -1/2   1   5     -36.12338397       -53009.053     0.331
   7   2p3/2  1/2  -2   3     -35.60309589        10087.826     0.333
   7   2p1/2  1/2   1   3     -36.12346678        53016.995    -0.332
   7   2p3/2  3/2  -2   3     -35.60301133        30275.994     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.94477327       -25400.947    -1.000
   7   3s1/2  1/2  -1   3      -3.94393445        25400.359     1.000
                                                     -0.588     0.000

   7   3p3/2 -3/2  -2  14      -2.02655425        -3602.387    -1.000
   7   3p3/2 -1/2  -2   4      -2.02627825        -1214.547    -0.321
   7   3p1/2 -1/2   1   5      -2.08750287        -6313.531     0.321
   7   3p3/2  1/2  -2   3      -2.02600473         1187.525     0.345
   7   3p1/2  1/2   1   3      -2.08777723         6340.684    -0.345
   7   3p3/2  3/2  -2   3      -2.02573362         3602.252     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.247
                                      (S)             1.253
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000236

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21064224     -2312159.788    -0.990
   8   1s1/2  1/2  -1   1    -430.21064275      2312159.767     0.990
                                                     -0.021     0.000

   8   2s1/2 -1/2  -1   7     -48.05620500      -209108.450    -0.998
   8   2s1/2  1/2  -1   3     -48.05638096       209107.480     0.998
                                                     -0.970     0.000

   8   2p3/2 -3/2  -2   9     -40.11079363       -35186.378    -0.998
   8   2p3/2 -1/2  -2   3     -40.11083951       -11726.629    -0.333
   8   2p1/2 -1/2   1   5     -40.74447302       -61884.739     0.332
   8   2p3/2  1/2  -2   3     -40.11088540        11730.902     0.332
   8   2p1/2  1/2   1   3     -40.74442814        61880.633    -0.331
   8   2p3/2  3/2  -2   2     -40.11093130        35186.213     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49544557       -29945.725    -1.000
   8   3s1/2  1/2  -1   3      -4.49586279        29946.069     1.000
                                                      0.343    -0.000

   8   3p3/2 -3/2  -2  14      -2.38811472        -4286.008    -1.000
   8   3p3/2 -1/2  -2   3      -2.38825011        -1422.328    -0.338
   8   3p1/2 -1/2   1   5      -2.46513177        -7571.476     0.338
   8   3p3/2  1/2  -2   3      -2.38838598         1435.137     0.328
   8   3p1/2  1/2   1   3      -2.46499538         7558.589    -0.328
   8   3p3/2  3/2  -2   3      -2.38852233         4286.088     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.645
                                      (S)            -0.647
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000046


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319076882
                  INT       -0.0319076882     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000027006
                  INT       -0.0000027006     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000006003
                  INT       -0.0000006003     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407182103
                  INT       -0.0407182103     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000527384
                  INT       -0.0000527384     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000012823
                  INT        0.0000012823     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225189027
                  INT       -0.0225189027     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002196183
                  INT       -0.0002196183     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000121184
                  INT        0.0000121184     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011951360
                  INT       -0.0011951360     RAT   1.0000000000
 IT   4  spin     DNS        0.0001220622
                  INT        0.0001220622     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000023535
                  INT        0.0000023535     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319076894
                  INT       -0.0319076894     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000027007
                  INT       -0.0000027007     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000006002
                  INT       -0.0000006002     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407182528
                  INT       -0.0407182528     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000527358
                  INT       -0.0000527358     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012821
                  INT        0.0000012821     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225186371
                  INT       -0.0225186371     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002196185
                  INT       -0.0002196185     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000121185
                  INT        0.0000121185     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011933662
                  INT       -0.0011933662     RAT   1.0000000000
 IT   8  spin     DNS        0.0001220616
                  INT        0.0001220616     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000023541
                  INT        0.0000023541     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999783700
 <SCF>:     TOTDOSEF    33.7961696258  TOTDOSEFX   33.7961696258

 <CHRDNS>:  TOTNOS       8.9999783700  DQ          -0.0000216300
 <CHRDNS>:  TOTDOS      33.7961696258  TOTDOSX     33.7961696258


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002163 els.
 E_F CORRECTION      0.00000064
 NEW FERMI ENERGY    0.69782316


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0002   0.0000  -0.00000 -0.00000     0.15 s     -0.00
  p    1.7484   1.5396    0.0022  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0001  -0.0001  -0.00001 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000  -0.00002 -0.00000    0.00
 sum   4.1867   2.9916    0.0024  -0.0001  -0.00002 -0.00000     0.15 v+c    0.15
 E_band         1.28062448 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0003  -0.0000  -0.00000  0.00000    -0.06 s      0.11
  p    2.6961   0.6912    0.0020  -0.0002   0.00003  0.00000     0.00 ns    -0.00
  d   14.8598   2.5961    0.0072  -0.0007   0.00074  0.00002     0.01 cor    0.11
  f    0.4144   0.0673    0.0002  -0.0000  -0.00002 -0.00000    0.00
 sum  18.2028   3.9139    0.0097  -0.0009   0.00076  0.00002    -0.05 v+c    0.06
 E_band         2.18727096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0003  -0.0001  -0.00000  0.00000    -0.77 s      1.25
  p    2.5616   0.7540    0.0028  -0.0004   0.00002  0.00000     0.01 ns    -0.01
  d   18.5612   3.5878    0.0194  -0.0084  -0.00131  0.00017     0.08 cor    1.25
  f    0.3978   0.0641    0.0001  -0.0000  -0.00002 -0.00000    0.00
 sum  21.7501   5.0069    0.0225  -0.0090  -0.00131  0.00017    -0.69 v+c    0.56
 E_band         2.83503590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2319   0.6317    0.0002   0.0001  -0.00000 -0.00000     0.48 s     -0.65
  p    2.5279   0.7902    0.0022  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d   20.3108   4.6044   -0.0012   0.0055   0.00306 -0.00004    -0.04 cor   -0.64
  f    0.3822   0.0612    0.0002  -0.0000  -0.00002 -0.00000    0.00
 sum  23.4528   6.0875    0.0013   0.0055   0.00307 -0.00004     0.45 v+c   -0.20
 E_band         3.48108091 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0002   0.0000  -0.00000 -0.00000     0.15 s     -0.00
  p    1.7484   1.5396    0.0022  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0001  -0.0001  -0.00001 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000  -0.00002 -0.00000    0.00
 sum   4.1867   2.9916    0.0024  -0.0001  -0.00002 -0.00000     0.15 v+c    0.15
 E_band         1.28062433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0003  -0.0000  -0.00000  0.00000    -0.06 s      0.11
  p    2.6961   0.6912    0.0020  -0.0002   0.00003  0.00000     0.00 ns    -0.00
  d   14.8598   2.5961    0.0072  -0.0007   0.00074  0.00002     0.01 cor    0.11
  f    0.4144   0.0673    0.0002  -0.0000  -0.00002 -0.00000    0.00
 sum  18.2029   3.9139    0.0097  -0.0009   0.00076  0.00002    -0.05 v+c    0.06
 E_band         2.18726890 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0003  -0.0001  -0.00000  0.00000    -0.77 s      1.25
  p    2.5616   0.7540    0.0028  -0.0004   0.00002  0.00000     0.01 ns    -0.01
  d   18.5613   3.5878    0.0194  -0.0084  -0.00131  0.00017     0.08 cor    1.25
  f    0.3978   0.0641    0.0001  -0.0000  -0.00002 -0.00000    0.00
 sum  21.7502   5.0069    0.0225  -0.0090  -0.00131  0.00017    -0.69 v+c    0.56
 E_band         2.83503374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2319   0.6317    0.0002   0.0001  -0.00000 -0.00000     0.48 s     -0.65
  p    2.5279   0.7902    0.0022  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d   20.3107   4.6045   -0.0012   0.0055   0.00306 -0.00004    -0.04 cor   -0.64
  f    0.3822   0.0612    0.0002  -0.0000  -0.00002 -0.00000    0.00
 sum  23.4526   6.0876    0.0013   0.0055   0.00307 -0.00004     0.45 v+c   -0.20
 E_band         3.48111692 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7962   9.0000            -0.0022            0.00007
 E_band         4.89201404 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991628510039080     
 <SCF>:   QEL    21.913896949463034     
 <SCF>:   QEL    23.006917766338859     
 <SCF>:   QEL    24.087530206984589     
 <SCF>:   QEL    12.991627532710892     
 <SCF>:   QEL    21.913892602578450     
 <SCF>:   QEL    23.006912636432052     
 <SCF>:   QEL    24.087593795453042     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99163  -0.00837   0.00000    1  -0.00001   0.00000
       2   721  22  21.91390  -0.08610   0.00000    1  -0.00001   0.00000
       3   721  23  23.00692   0.00692   0.00000    1  -0.00001   0.00000
       4   721  24  24.08753   0.08753  -0.00000    1  -0.00001   0.00000
       5   721  13  12.99163  -0.00837   0.00000    2   0.00001  -0.00000
       6   721  22  21.91389  -0.08611   0.00000    2   0.00001  -0.00000
       7   721  23  23.00691   0.00691   0.00000    2   0.00001  -0.00000
       8   721  24  24.08759   0.08759   0.00000    2   0.00001  -0.00000

     total energy       -3090.29809746

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  4.7687D-04     B =  1.1016D-04
     rms-error for type  2:  V =  1.6989D-04     B =  3.5158D-04
     rms-error for type  3:  V =  1.8714D-04     B =  1.0564D-03
     rms-error for type  4:  V =  3.3439D-04     B =  1.8190D-04
     rms-error for type  5:  V =  4.3756D-04     B =  1.1016D-04
     rms-error for type  6:  V =  2.0201D-04     B =  3.5158D-04
     rms-error for type  7:  V =  2.6484D-04     B =  1.0564D-03
     rms-error for type  8:  V =  5.0601D-04     B =  1.8190D-04
     iter.  37     average:  V =  5.0601D-04     B =  1.0564D-03

     execution time for last iteration        11.102 sec


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


 *******************************************************************************
  37 ERR 0.506E-03 0.106E-02 EF  0.69782  0.00000 D  33.796 M  -0.0022   0.0001
     ETOT      -3090.29809746    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397306     2     2    core     -
          Al     1  13   2  s  1/2      -6.758030     2     4    core     -
          Al     1  13   2  p  1/2      -4.001210
          Al     1  13   2  p  3/2      -3.968873     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635649     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147698     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703385
          Ti     2  22   2  p  3/2     -31.280393     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697698
          Ti     2  22   3  p  3/2      -1.649518     6    18    core     -

          V      3  23   1  s  1/2    -392.043068     2     2    core     -
          V      3  23   2  s  1/2     -42.999133     2     4    core     -
          V      3  23   2  p  1/2     -36.123399
          V      3  23   2  p  3/2     -35.603112     6    10    core     -
          V      3  23   3  s  1/2      -3.944353     2    12    core     -
          V      3  23   3  p  1/2      -2.087637
          V      3  23   3  p  3/2      -2.026143     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210552     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056240     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744392
          Cr     4  24   2  p  3/2     -40.110804     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495653     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465061
          Cr     4  24   3  p  3/2      -2.388317     6    18    core     -

          Al     5  13   1  s  1/2    -109.397306     2     2    core     -
          Al     5  13   2  s  1/2      -6.758030     2     4    core     -
          Al     5  13   2  p  1/2      -4.001210
          Al     5  13   2  p  3/2      -3.968873     6    10    core     -

          Ti     6  22   1  s  1/2    -355.635649     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147698     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703385
          Ti     6  22   2  p  3/2     -31.280393     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382404     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697698
          Ti     6  22   3  p  3/2      -1.649518     6    18    core     -

          V      7  23   1  s  1/2    -392.043068     2     2    core     -
          V      7  23   2  s  1/2     -42.999133     2     4    core     -
          V      7  23   2  p  1/2     -36.123399
          V      7  23   2  p  3/2     -35.603112     6    10    core     -
          V      7  23   3  s  1/2      -3.944353     2    12    core     -
          V      7  23   3  p  1/2      -2.087637
          V      7  23   3  p  3/2      -2.026143     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210552     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056240     2     4    core     -
          Cr     8  24   2  p  1/2     -40.744392
          Cr     8  24   2  p  3/2     -40.110804     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495653     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465061
          Cr     8  24   3  p  3/2      -2.388317     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39730407      -345273.009    -0.997
   1   1s1/2  1/2  -1   2    -109.39730871       345273.005     0.997
                                                     -0.004     0.000

   1   2s1/2 -1/2  -1  12      -6.75802779       -23343.652    -1.000
   1   2s1/2  1/2  -1   2      -6.75803280        23343.651     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96886973        -3545.436    -1.000
   1   2p3/2 -1/2  -2   3      -3.96887177        -1181.625    -0.333
   1   2p1/2 -1/2   1   5      -4.00121138        -6007.987     0.333
   1   2p3/2  1/2  -2   3      -3.96887380         1181.998     0.333
   1   2p1/2  1/2   1   2      -4.00120935         6007.615    -0.333
   1   2p3/2  3/2  -2   2      -3.96887584         3545.435     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    -355.63565022     -1761354.015    -0.992
   2   1s1/2  1/2  -1   2    -355.63564827      1761354.027     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.14769513      -154128.397    -0.999
   2   2s1/2  1/2  -1   2     -38.14770075       154128.356     0.999
                                                     -0.041     0.000

   2   2p3/2 -3/2  -2  10     -31.28039157       -25845.981    -0.998
   2   2p3/2 -1/2  -2   3     -31.28039275        -8615.266    -0.333
   2   2p1/2 -1/2   1   5     -31.70338528       -45067.295     0.332
   2   2p3/2  1/2  -2   6     -31.28039393         8615.386     0.333
   2   2p1/2  1/2   1   2     -31.70338415        45067.182    -0.332
   2   2p3/2  3/2  -2   2     -31.28039510        25845.974     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38239633       -21238.727    -1.000
   2   3s1/2  1/2  -1   3      -3.38241174        21238.742     1.000
                                                      0.015    -0.000

   2   3p3/2 -3/2  -2  14      -1.64951091        -2970.423    -1.000
   2   3p3/2 -1/2  -2   3      -1.64951561         -989.898    -0.333
   2   3p1/2 -1/2   1   5      -1.69770051        -5194.281     0.333
   2   3p3/2  1/2  -2   3      -1.64952031          990.386     0.333
   2   3p1/2  1/2   1   3      -1.69769577         5193.786    -0.333
   2   3p3/2  3/2  -2   3      -1.64952501         2970.429     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000011

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04306785     -2023732.801    -0.991
   3   1s1/2  1/2  -1   1    -392.04306778      2023732.836     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.99924529      -180156.414    -0.998
   3   2s1/2  1/2  -1   3     -42.99902060       180157.664     0.998
                                                      1.250    -0.000

   3   2p3/2 -3/2  -2   9     -35.60320023       -30275.727    -0.998
   3   2p3/2 -1/2  -2   3     -35.60314135       -10094.816    -0.332
   3   2p1/2 -1/2   1   5     -36.12337008       -53010.245     0.331
   3   2p3/2  1/2  -2   3     -35.60308249        10089.075     0.333
   3   2p1/2  1/2   1   3     -36.12342771        53015.771    -0.332
   3   2p3/2  3/2  -2   3     -35.60302363        30275.938     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94464513       -25400.846    -1.000
   3   3s1/2  1/2  -1   3      -3.94406144        25400.430     1.000
                                                     -0.416     0.000

   3   3p3/2 -3/2  -2  14      -2.02642882        -3602.364    -1.000
   3   3p3/2 -1/2  -2   4      -2.02623737        -1210.297    -0.325
   3   3p1/2 -1/2   1   5      -2.08754280        -6317.794     0.325
   3   3p3/2  1/2  -2   3      -2.02604711         1191.502     0.341
   3   3p1/2  1/2   1   3      -2.08773366         6336.683    -0.341
   3   3p3/2  3/2  -2   3      -2.02585802         3602.269     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.864
                                      (S)             0.869
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000163

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21055223     -2312159.739    -0.990
   4   1s1/2  1/2  -1   1    -430.21055256      2312159.740     0.990
                                                      0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05622571      -209107.918    -0.998
   4   2s1/2  1/2  -1   2     -48.05625502       209107.771     0.998
                                                     -0.147     0.000

   4   2p3/2 -3/2  -2   9     -40.11079293       -35186.285    -0.998
   4   2p3/2 -1/2  -2   3     -40.11080061       -11728.399    -0.333
   4   2p1/2 -1/2   1   5     -40.74439586       -61882.990     0.332
   4   2p3/2  1/2  -2   3     -40.11080830        11729.115     0.333
   4   2p1/2  1/2   1   2     -40.74438834        61882.301    -0.332
   4   2p3/2  3/2  -2   2     -40.11081598        35186.259     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49561402       -29945.890    -1.000
   4   3s1/2  1/2  -1   3      -4.49569107        29945.834     1.000
                                                     -0.057     0.000

   4   3p3/2 -3/2  -2  14      -2.38827754        -4286.048    -1.000
   4   3p3/2 -1/2  -2   3      -2.38830373        -1427.449    -0.334
   4   3p1/2 -1/2   1   5      -2.46507439        -7566.297     0.334
   4   3p3/2  1/2  -2   3      -2.38832994         1429.916     0.332
   4   3p1/2  1/2   1   3      -2.46504824         7563.841    -0.332
   4   3p3/2  3/2  -2   3      -2.38835617         4286.036     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.201
                                      (S)            -0.202
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39730408      -345273.009    -0.997
   5   1s1/2  1/2  -1   2    -109.39730871       345273.005     0.997
                                                     -0.004     0.000

   5   2s1/2 -1/2  -1  12      -6.75802780       -23343.652    -1.000
   5   2s1/2  1/2  -1   2      -6.75803280        23343.651     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.96886973        -3545.436    -1.000
   5   2p3/2 -1/2  -2   3      -3.96887177        -1181.625    -0.333
   5   2p1/2 -1/2   1   5      -4.00121138        -6007.987     0.333
   5   2p3/2  1/2  -2   3      -3.96887381         1181.998     0.333
   5   2p1/2  1/2   1   2      -4.00120935         6007.615    -0.333
   5   2p3/2  3/2  -2   2      -3.96887584         3545.435     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    -355.63565022     -1761354.015    -0.992
   6   1s1/2  1/2  -1   2    -355.63564827      1761354.027     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.14769514      -154128.397    -0.999
   6   2s1/2  1/2  -1   2     -38.14770076       154128.356     0.999
                                                     -0.041     0.000

   6   2p3/2 -3/2  -2  10     -31.28039157       -25845.981    -0.998
   6   2p3/2 -1/2  -2   3     -31.28039275        -8615.266    -0.333
   6   2p1/2 -1/2   1   5     -31.70338529       -45067.295     0.332
   6   2p3/2  1/2  -2   6     -31.28039393         8615.386     0.333
   6   2p1/2  1/2   1   2     -31.70338415        45067.182    -0.332
   6   2p3/2  3/2  -2   2     -31.28039511        25845.974     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38239633       -21238.727    -1.000
   6   3s1/2  1/2  -1   3      -3.38241174        21238.742     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.64951092        -2970.423    -1.000
   6   3p3/2 -1/2  -2   3      -1.64951562         -989.898    -0.333
   6   3p1/2 -1/2   1   5      -1.69770051        -5194.281     0.333
   6   3p3/2  1/2  -2   3      -1.64952032          990.386     0.333
   6   3p1/2  1/2   1   3      -1.69769578         5193.786    -0.333
   6   3p3/2  3/2  -2   3      -1.64952502         2970.429     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000011

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04306785     -2023732.801    -0.991
   7   1s1/2  1/2  -1   1    -392.04306778      2023732.836     0.991
                                                      0.034    -0.000

   7   2s1/2 -1/2  -1   7     -42.99924529      -180156.414    -0.998
   7   2s1/2  1/2  -1   3     -42.99902060       180157.664     0.998
                                                      1.250    -0.000

   7   2p3/2 -3/2  -2   9     -35.60320023       -30275.727    -0.998
   7   2p3/2 -1/2  -2   3     -35.60314136       -10094.816    -0.332
   7   2p1/2 -1/2   1   5     -36.12337008       -53010.245     0.331
   7   2p3/2  1/2  -2   3     -35.60308249        10089.075     0.333
   7   2p1/2  1/2   1   3     -36.12342771        53015.771    -0.332
   7   2p3/2  3/2  -2   3     -35.60302364        30275.938     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.94464514       -25400.846    -1.000
   7   3s1/2  1/2  -1   3      -3.94406145        25400.430     1.000
                                                     -0.416     0.000

   7   3p3/2 -3/2  -2  14      -2.02642882        -3602.364    -1.000
   7   3p3/2 -1/2  -2   4      -2.02623737        -1210.297    -0.325
   7   3p1/2 -1/2   1   5      -2.08754281        -6317.794     0.325
   7   3p3/2  1/2  -2   3      -2.02604711         1191.502     0.341
   7   3p1/2  1/2   1   3      -2.08773366         6336.683    -0.341
   7   3p3/2  3/2  -2   3      -2.02585802         3602.269     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.864
                                      (S)             0.869
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000163

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21055221     -2312159.739    -0.990
   8   1s1/2  1/2  -1   1    -430.21055254      2312159.740     0.990
                                                      0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05622568      -209107.918    -0.998
   8   2s1/2  1/2  -1   2     -48.05625500       209107.771     0.998
                                                     -0.147     0.000

   8   2p3/2 -3/2  -2   9     -40.11079291       -35186.285    -0.998
   8   2p3/2 -1/2  -2   3     -40.11080059       -11728.399    -0.333
   8   2p1/2 -1/2   1   5     -40.74439584       -61882.990     0.332
   8   2p3/2  1/2  -2   3     -40.11080827        11729.115     0.333
   8   2p1/2  1/2   1   2     -40.74438831        61882.301    -0.332
   8   2p3/2  3/2  -2   2     -40.11081596        35186.259     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49561400       -29945.890    -1.000
   8   3s1/2  1/2  -1   3      -4.49569105        29945.834     1.000
                                                     -0.057     0.000

   8   3p3/2 -3/2  -2  14      -2.38827752        -4286.048    -1.000
   8   3p3/2 -1/2  -2   3      -2.38830372        -1427.449    -0.334
   8   3p1/2 -1/2   1   5      -2.46507438        -7566.297     0.334
   8   3p3/2  1/2  -2   3      -2.38832993         1429.916     0.332
   8   3p1/2  1/2   1   3      -2.46504823         7563.841    -0.332
   8   3p3/2  3/2  -2   3      -2.38835616         4286.036     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.201
                                      (S)            -0.202
  *********************************************************


          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       -0.0319076677
                  INT       -0.0319076677     RAT   1.0000000000
 IT   1  spin     DNS        0.0000006823
                  INT        0.0000006823     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000004176
                  INT       -0.0000004176     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407172486
                  INT       -0.0407172486     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000156365
                  INT       -0.0000156365     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000017371
                  INT        0.0000017371     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225182806
                  INT       -0.0225182806     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001305009
                  INT       -0.0001305009     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000094440
                  INT        0.0000094440     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011938941
                  INT       -0.0011938941     RAT   1.0000000000
 IT   4  spin     DNS        0.0000644846
                  INT        0.0000644846     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000027448
                  INT        0.0000027448     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319076677
                  INT       -0.0319076677     RAT   1.0000000000
 IT   5  spin     DNS        0.0000006823
                  INT        0.0000006823     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000004176
                  INT       -0.0000004176     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407172483
                  INT       -0.0407172483     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000156365
                  INT       -0.0000156365     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000017371
                  INT        0.0000017371     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225182827
                  INT       -0.0225182827     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001305009
                  INT       -0.0001305009     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000094440
                  INT        0.0000094440     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011939084
                  INT       -0.0011939084     RAT   1.0000000000
 IT   8  spin     DNS        0.0000644844
                  INT        0.0000644844     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000027448
                  INT        0.0000027448     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999809175
 <SCF>:     TOTDOSEF    33.7961856723  TOTDOSEFX   33.7961856723

 <CHRDNS>:  TOTNOS       8.9999809175  DQ          -0.0000190825
 <CHRDNS>:  TOTDOS      33.7961856723  TOTDOSX     33.7961856723


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001908 els.
 E_F CORRECTION      0.00000056
 NEW FERMI ENERGY    0.69782373


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0001   0.0000  -0.00000 -0.00000     0.14 s     -0.00
  p    1.7484   1.5396    0.0016   0.0001  -0.00001  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437    0.0002  -0.0001   0.00004 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1867   2.9916    0.0020   0.0000   0.00004 -0.00000     0.14 v+c    0.14
 E_band         1.28062622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0002   0.0000  -0.00000 -0.00000     0.07 s     -0.01
  p    2.6961   0.6912    0.0022  -0.0001   0.00001  0.00000     0.00 ns     0.00
  d   14.8596   2.5961    0.0082   0.0001   0.00036  0.00001     0.00 cor   -0.01
  f    0.4144   0.0673    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2026   3.9139    0.0108  -0.0001   0.00036  0.00001     0.08 v+c    0.06
 E_band         2.18727645 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0002  -0.0001  -0.00000  0.00000    -0.49 s      0.87
  p    2.5616   0.7540    0.0027  -0.0003  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5878    0.0147  -0.0056  -0.00117  0.00012     0.05 cor    0.86
  f    0.3978   0.0641    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7503   5.0069    0.0178  -0.0060  -0.00118  0.00012    -0.43 v+c    0.43
 E_band         2.83503827 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2319   0.6317    0.0002   0.0000  -0.00000 -0.00000     0.26 s     -0.20
  p    2.5279   0.7902    0.0023  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3108   4.6045    0.0046   0.0016   0.00087  0.00000    -0.00 cor   -0.20
  f    0.3822   0.0612    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4528   6.0876    0.0072   0.0016   0.00088  0.00000     0.26 v+c    0.06
 E_band         3.48110070 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0001   0.0000  -0.00000 -0.00000     0.14 s     -0.00
  p    1.7484   1.5396    0.0016   0.0001  -0.00001  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437    0.0002  -0.0001   0.00004 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1867   2.9916    0.0020   0.0000   0.00004 -0.00000     0.14 v+c    0.14
 E_band         1.28062622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0002   0.0000  -0.00000 -0.00000     0.07 s     -0.01
  p    2.6961   0.6912    0.0022  -0.0001   0.00001  0.00000     0.00 ns     0.00
  d   14.8596   2.5961    0.0082   0.0001   0.00036  0.00001     0.00 cor   -0.01
  f    0.4144   0.0673    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2026   3.9139    0.0108  -0.0001   0.00036  0.00001     0.08 v+c    0.06
 E_band         2.18727647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0002  -0.0001  -0.00000  0.00000    -0.49 s      0.87
  p    2.5616   0.7540    0.0027  -0.0003  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5878    0.0147  -0.0056  -0.00117  0.00012     0.05 cor    0.86
  f    0.3978   0.0641    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7503   5.0069    0.0178  -0.0060  -0.00118  0.00012    -0.43 v+c    0.43
 E_band         2.83503829 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2319   0.6317    0.0002   0.0000  -0.00000 -0.00000     0.26 s     -0.20
  p    2.5279   0.7902    0.0023  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3108   4.6045    0.0046   0.0016   0.00087  0.00000    -0.00 cor   -0.20
  f    0.3822   0.0612    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4528   6.0876    0.0072   0.0016   0.00088  0.00000     0.26 v+c    0.06
 E_band         3.48110041 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7962   9.0000            -0.0022            0.00007
 E_band         4.89202076 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991627138511655     
 <SCF>:   QEL    21.913908864835410     
 <SCF>:   QEL    23.006912067304953     
 <SCF>:   QEL    24.087552144013880     
 <SCF>:   QEL    12.991627146349218     
 <SCF>:   QEL    21.913908899257859     
 <SCF>:   QEL    23.006912110015900     
 <SCF>:   QEL    24.087551629711136     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99163  -0.00837  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91391  -0.08609  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00691   0.00691  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08755   0.08755   0.00000    1   0.00000  -0.00000
       5   721  13  12.99163  -0.00837   0.00000    2  -0.00000   0.00000
       6   721  22  21.91391  -0.08609  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00691   0.00691  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08755   0.08755   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809773

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  5.3312D-04     B =  9.3104D-05
     rms-error for type  2:  V =  3.0006D-04     B =  1.7235D-04
     rms-error for type  3:  V =  2.8242D-04     B =  7.7905D-04
     rms-error for type  4:  V =  3.3110D-04     B =  2.0600D-04
     rms-error for type  5:  V =  5.3344D-04     B =  9.3104D-05
     rms-error for type  6:  V =  3.0128D-04     B =  1.7235D-04
     rms-error for type  7:  V =  2.8140D-04     B =  7.7905D-04
     rms-error for type  8:  V =  3.3235D-04     B =  2.0600D-04
     iter.  38     average:  V =  5.3344D-04     B =  7.7905D-04

     execution time for last iteration        11.102 sec


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


 *******************************************************************************
  38 ERR 0.533E-03 0.779E-03 EF  0.69782  0.00000 D  33.796 M  -0.0022   0.0001
     ETOT      -3090.29809773    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397318     2     2    core     -
          Al     1  13   2  s  1/2      -6.758034     2     4    core     -
          Al     1  13   2  p  1/2      -4.001214
          Al     1  13   2  p  3/2      -3.968877     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635704     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147718     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703409
          Ti     2  22   2  p  3/2     -31.280417     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382405     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697699
          Ti     2  22   3  p  3/2      -1.649519     6    18    core     -

          V      3  23   1  s  1/2    -392.043129     2     2    core     -
          V      3  23   2  s  1/2     -42.999157     2     4    core     -
          V      3  23   2  p  1/2     -36.123428
          V      3  23   2  p  3/2     -35.603141     6    10    core     -
          V      3  23   3  s  1/2      -3.944354     2    12    core     -
          V      3  23   3  p  1/2      -2.087638
          V      3  23   3  p  3/2      -2.026144     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210673     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056290     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744451
          Cr     4  24   2  p  3/2     -40.110863     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495654     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465063
          Cr     4  24   3  p  3/2      -2.388318     6    18    core     -

          Al     5  13   1  s  1/2    -109.397318     2     2    core     -
          Al     5  13   2  s  1/2      -6.758034     2     4    core     -
          Al     5  13   2  p  1/2      -4.001214
          Al     5  13   2  p  3/2      -3.968877     6    10    core     -

          Ti     6  22   1  s  1/2    -355.635704     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147718     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703409
          Ti     6  22   2  p  3/2     -31.280417     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382405     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697699
          Ti     6  22   3  p  3/2      -1.649519     6    18    core     -

          V      7  23   1  s  1/2    -392.043129     2     2    core     -
          V      7  23   2  s  1/2     -42.999157     2     4    core     -
          V      7  23   2  p  1/2     -36.123428
          V      7  23   2  p  3/2     -35.603141     6    10    core     -
          V      7  23   3  s  1/2      -3.944354     2    12    core     -
          V      7  23   3  p  1/2      -2.087638
          V      7  23   3  p  3/2      -2.026144     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210673     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056290     2     4    core     -
          Cr     8  24   2  p  1/2     -40.744451
          Cr     8  24   2  p  3/2     -40.110863     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495654     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465063
          Cr     8  24   3  p  3/2      -2.388318     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39731551      -345273.024    -0.997
   1   1s1/2  1/2  -1   2    -109.39731998       345273.020     0.997
                                                     -0.004     0.000

   1   2s1/2 -1/2  -1  12      -6.75803201       -23343.653    -1.000
   1   2s1/2  1/2  -1   2      -6.75803686        23343.653     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96887388        -3545.436    -1.000
   1   2p3/2 -1/2  -2   3      -3.96887586        -1181.631    -0.333
   1   2p1/2 -1/2   1   5      -4.00121542        -6007.983     0.333
   1   2p3/2  1/2  -2   3      -3.96887783         1181.993     0.333
   1   2p1/2  1/2   1   2      -4.00121345         6007.622    -0.333
   1   2p3/2  3/2  -2   2      -3.96887981         3545.435     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    -355.63570508     -1761354.065    -0.992
   2   1s1/2  1/2  -1   2    -355.63570326      1761354.075     0.992
                                                      0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.14771408      -154128.468    -0.999
   2   2s1/2  1/2  -1   2     -38.14772203       154128.415     0.999
                                                     -0.053     0.000

   2   2p3/2 -3/2  -2  10     -31.28041451       -25845.997    -0.998
   2   2p3/2 -1/2  -2   3     -31.28041632        -8615.238    -0.333
   2   2p1/2 -1/2   1   5     -31.70340976       -45067.352     0.332
   2   2p3/2  1/2  -2   2     -31.28041813         8615.423     0.333
   2   2p1/2  1/2   1   2     -31.70340800        45067.177    -0.332
   2   2p3/2  3/2  -2   2     -31.28041994        25845.988     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38239349       -21238.737    -1.000
   2   3s1/2  1/2  -1   3      -3.38241596        21238.752     1.000
                                                      0.016    -0.000

   2   3p3/2 -3/2  -2  14      -1.64950804        -2970.425    -1.000
   2   3p3/2 -1/2  -2   3      -1.64951510         -989.776    -0.334
   2   3p1/2 -1/2   1   5      -1.69770240        -5194.407     0.333
   2   3p3/2  1/2  -2   3      -1.64952216          990.510     0.333
   2   3p1/2  1/2   1   3      -1.69769530         5193.667    -0.333
   2   3p3/2  3/2  -2   3      -1.64952922         2970.431     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04312919     -2023732.856    -0.991
   3   1s1/2  1/2  -1   1    -392.04312918      2023732.888     0.991
                                                      0.032    -0.000

   3   2s1/2 -1/2  -1   7     -42.99926184      -180156.533    -0.998
   3   2s1/2  1/2  -1   3     -42.99905302       180157.695     0.998
                                                      1.162    -0.000

   3   2p3/2 -3/2  -2   9     -35.60322263       -30275.751    -0.998
   3   2p3/2 -1/2  -2   3     -35.60316792       -10094.618    -0.332
   3   2p1/2 -1/2   1   5     -36.12340109       -53010.470     0.331
   3   2p3/2  1/2  -2   3     -35.60311322        10089.284     0.333
   3   2p1/2  1/2   1   3     -36.12345464        53015.606    -0.332
   3   2p3/2  3/2  -2   2     -35.60305853        30275.947     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94462529       -25400.849    -1.000
   3   3s1/2  1/2  -1   3      -3.94408290        25400.461     1.000
                                                     -0.387     0.000

   3   3p3/2 -3/2  -2  14      -2.02640935        -3602.364    -1.000
   3   3p3/2 -1/2  -2   4      -2.02623153        -1209.615    -0.326
   3   3p1/2 -1/2   1   5      -2.08755020        -6318.486     0.325
   3   3p3/2  1/2  -2   3      -2.02605475         1192.151     0.341
   3   3p1/2  1/2   1   3      -2.08772754         6336.037    -0.341
   3   3p3/2  3/2  -2   3      -2.02587897         3602.276     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.803
                                      (S)             0.807
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000151

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21067325     -2312159.840    -0.990
   4   1s1/2  1/2  -1   1    -430.21067353      2312159.842     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05628159      -209108.041    -0.998
   4   2s1/2  1/2  -1   2     -48.05629937       209107.958     0.998
                                                     -0.083     0.000

   4   2p3/2 -3/2  -2   9     -40.11085596       -35186.314    -0.998
   4   2p3/2 -1/2  -2   3     -40.11086063       -11728.551    -0.333
   4   2p1/2 -1/2   1   5     -40.74445361       -61882.916     0.332
   4   2p3/2  1/2  -2   3     -40.11086531        11728.987     0.333
   4   2p1/2  1/2   1   2     -40.74444902        61882.496    -0.332
   4   2p3/2  3/2  -2   2     -40.11086998        35186.299     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49562928       -29945.944    -1.000
   4   3s1/2  1/2  -1   3      -4.49567932        29945.861     1.000
                                                     -0.082     0.000

   4   3p3/2 -3/2  -2  14      -2.38829226        -4286.059    -1.000
   4   3p3/2 -1/2  -2   3      -2.38830971        -1427.863    -0.334
   4   3p1/2 -1/2   1   5      -2.46507172        -7565.896     0.334
   4   3p3/2  1/2  -2   3      -2.38832716         1429.505     0.333
   4   3p1/2  1/2   1   3      -2.46505437         7564.272    -0.332
   4   3p3/2  3/2  -2   3      -2.38834461         4286.041     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.162
                                      (S)            -0.163
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000013

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39731551      -345273.024    -0.997
   5   1s1/2  1/2  -1   2    -109.39731999       345273.020     0.997
                                                     -0.004     0.000

   5   2s1/2 -1/2  -1  12      -6.75803202       -23343.653    -1.000
   5   2s1/2  1/2  -1   2      -6.75803687        23343.653     1.000
                                                     -0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.96887389        -3545.436    -1.000
   5   2p3/2 -1/2  -2   3      -3.96887586        -1181.631    -0.333
   5   2p1/2 -1/2   1   5      -4.00121543        -6007.983     0.333
   5   2p3/2  1/2  -2   3      -3.96887784         1181.993     0.333
   5   2p1/2  1/2   1   2      -4.00121345         6007.622    -0.333
   5   2p3/2  3/2  -2   2      -3.96887982         3545.435     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    -355.63570509     -1761354.065    -0.992
   6   1s1/2  1/2  -1   2    -355.63570327      1761354.075     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.14771409      -154128.468    -0.999
   6   2s1/2  1/2  -1   2     -38.14772204       154128.415     0.999
                                                     -0.053     0.000

   6   2p3/2 -3/2  -2  10     -31.28041452       -25845.997    -0.998
   6   2p3/2 -1/2  -2   3     -31.28041633        -8615.238    -0.333
   6   2p1/2 -1/2   1   5     -31.70340977       -45067.352     0.332
   6   2p3/2  1/2  -2   2     -31.28041814         8615.423     0.333
   6   2p1/2  1/2   1   2     -31.70340801        45067.177    -0.332
   6   2p3/2  3/2  -2   2     -31.28041995        25845.988     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38239350       -21238.737    -1.000
   6   3s1/2  1/2  -1   3      -3.38241597        21238.752     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.64950805        -2970.425    -1.000
   6   3p3/2 -1/2  -2   3      -1.64951511         -989.776    -0.334
   6   3p1/2 -1/2   1   5      -1.69770240        -5194.407     0.333
   6   3p3/2  1/2  -2   3      -1.64952217          990.510     0.333
   6   3p1/2  1/2   1   3      -1.69769531         5193.667    -0.333
   6   3p3/2  3/2  -2   3      -1.64952923         2970.431     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04312920     -2023732.856    -0.991
   7   1s1/2  1/2  -1   1    -392.04312919      2023732.888     0.991
                                                      0.032    -0.000

   7   2s1/2 -1/2  -1   7     -42.99926185      -180156.533    -0.998
   7   2s1/2  1/2  -1   3     -42.99905303       180157.695     0.998
                                                      1.162    -0.000

   7   2p3/2 -3/2  -2   9     -35.60322264       -30275.751    -0.998
   7   2p3/2 -1/2  -2   3     -35.60316793       -10094.618    -0.332
   7   2p1/2 -1/2   1   5     -36.12340110       -53010.470     0.331
   7   2p3/2  1/2  -2   3     -35.60311323        10089.284     0.333
   7   2p1/2  1/2   1   3     -36.12345465        53015.606    -0.332
   7   2p3/2  3/2  -2   2     -35.60305854        30275.947     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.94462530       -25400.849    -1.000
   7   3s1/2  1/2  -1   3      -3.94408291        25400.461     1.000
                                                     -0.387     0.000

   7   3p3/2 -3/2  -2  14      -2.02640935        -3602.364    -1.000
   7   3p3/2 -1/2  -2   4      -2.02623154        -1209.615    -0.326
   7   3p1/2 -1/2   1   5      -2.08755020        -6318.486     0.325
   7   3p3/2  1/2  -2   3      -2.02605475         1192.151     0.341
   7   3p1/2  1/2   1   3      -2.08772755         6336.037    -0.341
   7   3p3/2  3/2  -2   3      -2.02587898         3602.276     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.803
                                      (S)             0.807
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000151

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21067319     -2312159.840    -0.990
   8   1s1/2  1/2  -1   1    -430.21067347      2312159.842     0.990
                                                      0.003    -0.000

   8   2s1/2 -1/2  -1   7     -48.05628153      -209108.041    -0.998
   8   2s1/2  1/2  -1   2     -48.05629932       209107.958     0.998
                                                     -0.083     0.000

   8   2p3/2 -3/2  -2   9     -40.11085590       -35186.314    -0.998
   8   2p3/2 -1/2  -2   3     -40.11086058       -11728.551    -0.333
   8   2p1/2 -1/2   1   5     -40.74445355       -61882.916     0.332
   8   2p3/2  1/2  -2   3     -40.11086525        11728.987     0.333
   8   2p1/2  1/2   1   2     -40.74444897        61882.496    -0.332
   8   2p3/2  3/2  -2   2     -40.11086992        35186.299     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49562924       -29945.944    -1.000
   8   3s1/2  1/2  -1   3      -4.49567927        29945.861     1.000
                                                     -0.082     0.000

   8   3p3/2 -3/2  -2  14      -2.38829222        -4286.059    -1.000
   8   3p3/2 -1/2  -2   3      -2.38830966        -1427.863    -0.334
   8   3p1/2 -1/2   1   5      -2.46507168        -7565.896     0.334
   8   3p3/2  1/2  -2   3      -2.38832711         1429.505     0.333
   8   3p1/2  1/2   1   3      -2.46505433         7564.272    -0.332
   8   3p3/2  3/2  -2   3      -2.38834457         4286.041     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.162
                                      (S)            -0.163
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000013


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319076774
                  INT       -0.0319076774     RAT   1.0000000000
 IT   1  spin     DNS        0.0000009059
                  INT        0.0000009059     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000003864
                  INT       -0.0000003864     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407169259
                  INT       -0.0407169259     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000117006
                  INT       -0.0000117006     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000016691
                  INT        0.0000016691     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225180152
                  INT       -0.0225180152     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001188978
                  INT       -0.0001188978     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000088813
                  INT        0.0000088813     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011940035
                  INT       -0.0011940035     RAT   1.0000000000
 IT   4  spin     DNS        0.0000577606
                  INT        0.0000577606     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000026692
                  INT        0.0000026692     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319076774
                  INT       -0.0319076774     RAT   1.0000000000
 IT   5  spin     DNS        0.0000009059
                  INT        0.0000009059     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000003864
                  INT       -0.0000003864     RAT   1.0000000000
 IT   6  charge   DNS       -0.0407169251
                  INT       -0.0407169251     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000117006
                  INT       -0.0000117006     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000016691
                  INT        0.0000016691     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225180203
                  INT       -0.0225180203     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001188978
                  INT       -0.0001188978     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000088813
                  INT        0.0000088813     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011940375
                  INT       -0.0011940375     RAT   1.0000000000
 IT   8  spin     DNS        0.0000577604
                  INT        0.0000577604     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000026692
                  INT        0.0000026692     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999886210
 <SCF>:     TOTDOSEF    33.7961179530  TOTDOSEFX   33.7961179530

 <CHRDNS>:  TOTNOS       8.9999886210  DQ          -0.0000113790
 <CHRDNS>:  TOTDOS      33.7961179530  TOTDOSX     33.7961179530


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001138 els.
 E_F CORRECTION      0.00000034
 NEW FERMI ENERGY    0.69782407


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0001   0.0000  -0.00000 -0.00000     0.13 s     -0.00
  p    1.7484   1.5396    0.0015   0.0001  -0.00001  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437    0.0002  -0.0001   0.00004 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0002  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0019   0.0000   0.00004 -0.00000     0.14 v+c    0.13
 E_band         1.28062766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0002   0.0000  -0.00000 -0.00000     0.08 s     -0.03
  p    2.6961   0.6912    0.0021  -0.0001   0.00001  0.00000     0.00 ns     0.00
  d   14.8595   2.5961    0.0079   0.0001   0.00031  0.00001     0.00 cor   -0.03
  f    0.4144   0.0673    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2026   3.9139    0.0104   0.0000   0.00032  0.00001     0.08 v+c    0.06
 E_band         2.18728016 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0002  -0.0001  -0.00000  0.00000    -0.45 s      0.81
  p    2.5616   0.7540    0.0025  -0.0002  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5878    0.0138  -0.0052  -0.00112  0.00011     0.05 cor    0.80
  f    0.3978   0.0641    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7502   5.0069    0.0166  -0.0056  -0.00112  0.00012    -0.39 v+c    0.41
 E_band         2.83504153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2319   0.6317    0.0001   0.0000  -0.00000 -0.00000     0.24 s     -0.16
  p    2.5279   0.7902    0.0022  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3108   4.6044    0.0048   0.0013   0.00068  0.00001    -0.00 cor   -0.16
  f    0.3822   0.0612    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4528   6.0875    0.0073   0.0013   0.00068  0.00001     0.23 v+c    0.07
 E_band         3.48109781 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0001   0.0000  -0.00000 -0.00000     0.13 s     -0.00
  p    1.7484   1.5396    0.0015   0.0001  -0.00001  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437    0.0002  -0.0001   0.00004 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0002  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0019   0.0000   0.00004 -0.00000     0.14 v+c    0.13
 E_band         1.28062766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0002   0.0000  -0.00000 -0.00000     0.08 s     -0.03
  p    2.6961   0.6912    0.0021  -0.0001   0.00001  0.00000     0.00 ns     0.00
  d   14.8595   2.5961    0.0079   0.0001   0.00031  0.00001     0.00 cor   -0.03
  f    0.4144   0.0673    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2026   3.9139    0.0104   0.0000   0.00032  0.00001     0.08 v+c    0.06
 E_band         2.18728020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0002  -0.0001  -0.00000  0.00000    -0.45 s      0.81
  p    2.5616   0.7540    0.0025  -0.0002  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5878    0.0138  -0.0052  -0.00112  0.00011     0.05 cor    0.80
  f    0.3978   0.0641    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7502   5.0069    0.0166  -0.0056  -0.00112  0.00012    -0.39 v+c    0.41
 E_band         2.83504157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2319   0.6317    0.0001   0.0000  -0.00000 -0.00000     0.24 s     -0.16
  p    2.5279   0.7902    0.0022  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3108   4.6044    0.0048   0.0013   0.00068  0.00001    -0.00 cor   -0.16
  f    0.3822   0.0612    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4528   6.0875    0.0073   0.0013   0.00068  0.00001     0.23 v+c    0.07
 E_band         3.48109712 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7961   9.0000            -0.0021            0.00006
 E_band         4.89202343 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991628959919385     
 <SCF>:   QEL    21.913913666454263     
 <SCF>:   QEL    23.006915306968882     
 <SCF>:   QEL    24.087542576646683     
 <SCF>:   QEL    12.991628978631322     
 <SCF>:   QEL    21.913913750112492     
 <SCF>:   QEL    23.006915404090876     
 <SCF>:   QEL    24.087541357176093     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99163  -0.00837   0.00000    1   0.00000  -0.00000
       2   721  22  21.91391  -0.08609   0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692   0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754   0.00000    1   0.00000  -0.00000
       5   721  13  12.99163  -0.00837  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91391  -0.08609   0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809772

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  5.1159D-04     B =  8.8697D-05
     rms-error for type  2:  V =  3.4699D-04     B =  1.4616D-04
     rms-error for type  3:  V =  2.4967D-04     B =  7.2607D-04
     rms-error for type  4:  V =  3.6958D-04     B =  2.0337D-04
     rms-error for type  5:  V =  5.1239D-04     B =  8.8697D-05
     rms-error for type  6:  V =  3.5018D-04     B =  1.4616D-04
     rms-error for type  7:  V =  2.4766D-04     B =  7.2607D-04
     rms-error for type  8:  V =  3.7632D-04     B =  2.0337D-04
     iter.  39     average:  V =  5.1239D-04     B =  7.2607D-04

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  39 ERR 0.512E-03 0.726E-03 EF  0.69782  0.00000 D  33.796 M  -0.0021   0.0001
     ETOT      -3090.29809772    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397354     2     2    core     -
          Al     1  13   2  s  1/2      -6.758052     2     4    core     -
          Al     1  13   2  p  1/2      -4.001231
          Al     1  13   2  p  3/2      -3.968893     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635864     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147788     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703490
          Ti     2  22   2  p  3/2     -31.280497     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382412     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697705
          Ti     2  22   3  p  3/2      -1.649525     6    18    core     -

          V      3  23   1  s  1/2    -392.043268     2     2    core     -
          V      3  23   2  s  1/2     -42.999214     2     4    core     -
          V      3  23   2  p  1/2     -36.123495
          V      3  23   2  p  3/2     -35.603207     6    10    core     -
          V      3  23   3  s  1/2      -3.944357     2    12    core     -
          V      3  23   3  p  1/2      -2.087640
          V      3  23   3  p  3/2      -2.026147     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210926     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056389     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744570
          Cr     4  24   2  p  3/2     -40.110980     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495657     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465066
          Cr     4  24   3  p  3/2      -2.388321     6    18    core     -

          Al     5  13   1  s  1/2    -109.397354     2     2    core     -
          Al     5  13   2  s  1/2      -6.758052     2     4    core     -
          Al     5  13   2  p  1/2      -4.001231
          Al     5  13   2  p  3/2      -3.968893     6    10    core     -

          Ti     6  22   1  s  1/2    -355.635864     2     2    core     -
          Ti     6  22   2  s  1/2     -38.147788     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703490
          Ti     6  22   2  p  3/2     -31.280497     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382412     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697705
          Ti     6  22   3  p  3/2      -1.649525     6    18    core     -

          V      7  23   1  s  1/2    -392.043268     2     2    core     -
          V      7  23   2  s  1/2     -42.999214     2     4    core     -
          V      7  23   2  p  1/2     -36.123495
          V      7  23   2  p  3/2     -35.603207     6    10    core     -
          V      7  23   3  s  1/2      -3.944357     2    12    core     -
          V      7  23   3  p  1/2      -2.087640
          V      7  23   3  p  3/2      -2.026147     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210926     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056389     2     4    core     -
          Cr     8  24   2  p  1/2     -40.744570
          Cr     8  24   2  p  3/2     -40.110980     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495657     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465066
          Cr     8  24   3  p  3/2      -2.388321     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39735181      -345273.070    -0.997
   1   1s1/2  1/2  -1   2    -109.39735565       345273.066     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.75804972       -23343.654    -1.000
   1   2s1/2  1/2  -1   2      -6.75805389        23343.653     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96889092        -3545.438    -1.000
   1   2p3/2 -1/2  -2   3      -3.96889262        -1181.657    -0.333
   1   2p1/2 -1/2   1   5      -4.00123192        -6007.960     0.333
   1   2p3/2  1/2  -2   3      -3.96889432         1181.968     0.333
   1   2p1/2  1/2   1   2      -4.00123023         6007.650    -0.333
   1   2p3/2  3/2  -2   2      -3.96889602         3545.437     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    -355.63586458     -1761354.190    -0.992
   2   1s1/2  1/2  -1   2    -355.63586296      1761354.199     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.14778425      -154128.645    -0.999
   2   2s1/2  1/2  -1   2     -38.14779238       154128.592     0.999
                                                     -0.053     0.000

   2   2p3/2 -3/2  -2  10     -31.28049449       -25846.037    -0.998
   2   2p3/2 -1/2  -2   3     -31.28049638        -8615.247    -0.333
   2   2p1/2 -1/2   1   5     -31.70349062       -45067.425     0.332
   2   2p3/2  1/2  -2   2     -31.28049827         8615.441     0.333
   2   2p1/2  1/2   1   2     -31.70348879        45067.241    -0.332
   2   2p3/2  3/2  -2   2     -31.28050016        25846.027     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38240069       -21238.798    -1.000
   2   3s1/2  1/2  -1   3      -3.38242392        21238.813     1.000
                                                      0.014    -0.000

   2   3p3/2 -3/2  -2  14      -1.64951392        -2970.438    -1.000
   2   3p3/2 -1/2  -2   3      -1.64952128         -989.765    -0.334
   2   3p1/2 -1/2   1   5      -1.69770909        -5194.444     0.333
   2   3p3/2  1/2  -2   3      -1.64952864          990.529     0.333
   2   3p1/2  1/2   1   3      -1.69770169         5193.674    -0.333
   2   3p3/2  3/2  -2   3      -1.64953600         2970.444     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.029
                                      (S)            -0.030
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04326799     -2023732.979    -0.991
   3   1s1/2  1/2  -1   1    -392.04326799      2023733.008     0.991
                                                      0.029    -0.000

   3   2s1/2 -1/2  -1   7     -42.99930940      -180156.757    -0.998
   3   2s1/2  1/2  -1   3     -42.99911944       180157.814     0.998
                                                      1.057    -0.000

   3   2p3/2 -3/2  -2   9     -35.60328141       -30275.798    -0.998
   3   2p3/2 -1/2  -2   3     -35.60323165       -10094.390    -0.332
   3   2p1/2 -1/2   1   5     -36.12347044       -53010.769     0.332
   3   2p3/2  1/2  -2   3     -35.60318189        10089.537     0.333
   3   2p1/2  1/2   1   3     -36.12351915        53015.440    -0.332
   3   2p3/2  3/2  -2   2     -35.60313215        30275.977     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94460342       -25400.866    -1.000
   3   3s1/2  1/2  -1   3      -3.94411005        25400.514     1.000
                                                     -0.352     0.000

   3   3p3/2 -3/2  -2  14      -2.02638784        -3602.367    -1.000
   3   3p3/2 -1/2  -2   4      -2.02622619        -1208.809    -0.326
   3   3p1/2 -1/2   1   5      -2.08756063        -6319.311     0.326
   3   3p3/2  1/2  -2   3      -2.02606538         1192.924     0.340
   3   3p1/2  1/2   1   3      -2.08772195         6335.275    -0.340
   3   3p3/2  3/2  -2   3      -2.02590541         3602.287     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.730
                                      (S)             0.734
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000137

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21092593     -2312160.059    -0.990
   4   1s1/2  1/2  -1   1    -430.21092611      2312160.060     0.990
                                                      0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05637726      -209108.398    -0.998
   4   2s1/2  1/2  -1   2     -48.05640102       209108.279     0.998
                                                     -0.120     0.000

   4   2p3/2 -3/2  -2   9     -40.11097058       -35186.392    -0.998
   4   2p3/2 -1/2  -2   3     -40.11097679       -11728.505    -0.333
   4   2p1/2 -1/2   1   5     -40.74457281       -61883.117     0.332
   4   2p3/2  1/2  -2   3     -40.11098301        11729.083     0.333
   4   2p1/2  1/2   1   2     -40.74456672        61882.559    -0.332
   4   2p3/2  3/2  -2   2     -40.11098922        35186.372     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49562534       -29945.973    -1.000
   4   3s1/2  1/2  -1   3      -4.49568836        29945.922     1.000
                                                     -0.051     0.000

   4   3p3/2 -3/2  -2  14      -2.38828925        -4286.064    -1.000
   4   3p3/2 -1/2  -2   3      -2.38831073        -1427.676    -0.334
   4   3p1/2 -1/2   1   5      -2.46507699        -7566.106     0.334
   4   3p3/2  1/2  -2   3      -2.38833222         1429.699     0.332
   4   3p1/2  1/2   1   3      -2.46505556         7564.094    -0.332
   4   3p3/2  3/2  -2   3      -2.38835372         4286.054     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.168
                                      (S)            -0.169
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000013

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39735181      -345273.070    -0.997
   5   1s1/2  1/2  -1   2    -109.39735566       345273.066     0.997
                                                     -0.003     0.000

   5   2s1/2 -1/2  -1  12      -6.75804973       -23343.654    -1.000
   5   2s1/2  1/2  -1   2      -6.75805389        23343.653     1.000
                                                     -0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.96889093        -3545.438    -1.000
   5   2p3/2 -1/2  -2   3      -3.96889263        -1181.657    -0.333
   5   2p1/2 -1/2   1   5      -4.00123193        -6007.960     0.333
   5   2p3/2  1/2  -2   3      -3.96889433         1181.968     0.333
   5   2p1/2  1/2   1   2      -4.00123023         6007.650    -0.333
   5   2p3/2  3/2  -2   2      -3.96889603         3545.437     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    -355.63586459     -1761354.190    -0.992
   6   1s1/2  1/2  -1   2    -355.63586297      1761354.199     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.14778426      -154128.645    -0.999
   6   2s1/2  1/2  -1   2     -38.14779239       154128.592     0.999
                                                     -0.053     0.000

   6   2p3/2 -3/2  -2  10     -31.28049450       -25846.037    -0.998
   6   2p3/2 -1/2  -2   3     -31.28049639        -8615.247    -0.333
   6   2p1/2 -1/2   1   5     -31.70349064       -45067.425     0.332
   6   2p3/2  1/2  -2   2     -31.28049828         8615.441     0.333
   6   2p1/2  1/2   1   2     -31.70348880        45067.241    -0.332
   6   2p3/2  3/2  -2   2     -31.28050017        25846.027     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38240070       -21238.798    -1.000
   6   3s1/2  1/2  -1   3      -3.38242393        21238.813     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.64951393        -2970.438    -1.000
   6   3p3/2 -1/2  -2   3      -1.64952129         -989.765    -0.334
   6   3p1/2 -1/2   1   5      -1.69770910        -5194.444     0.333
   6   3p3/2  1/2  -2   3      -1.64952865          990.529     0.333
   6   3p1/2  1/2   1   3      -1.69770170         5193.674    -0.333
   6   3p3/2  3/2  -2   3      -1.64953601         2970.444     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.029
                                      (S)            -0.030
  *********************************************************


          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    -392.04326800     -2023732.979    -0.991
   7   1s1/2  1/2  -1   1    -392.04326800      2023733.008     0.991
                                                      0.029    -0.000

   7   2s1/2 -1/2  -1   7     -42.99930941      -180156.757    -0.998
   7   2s1/2  1/2  -1   3     -42.99911945       180157.814     0.998
                                                      1.057    -0.000

   7   2p3/2 -3/2  -2   9     -35.60328143       -30275.798    -0.998
   7   2p3/2 -1/2  -2   3     -35.60323166       -10094.390    -0.332
   7   2p1/2 -1/2   1   5     -36.12347045       -53010.769     0.332
   7   2p3/2  1/2  -2   3     -35.60318191        10089.537     0.333
   7   2p1/2  1/2   1   3     -36.12351916        53015.440    -0.332
   7   2p3/2  3/2  -2   2     -35.60313216        30275.977     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  10      -3.94460343       -25400.866    -1.000
   7   3s1/2  1/2  -1   3      -3.94411006        25400.514     1.000
                                                     -0.352     0.000

   7   3p3/2 -3/2  -2  14      -2.02638785        -3602.367    -1.000
   7   3p3/2 -1/2  -2   4      -2.02622620        -1208.809    -0.326
   7   3p1/2 -1/2   1   5      -2.08756064        -6319.311     0.326
   7   3p3/2  1/2  -2   3      -2.02606539         1192.924     0.340
   7   3p1/2  1/2   1   3      -2.08772196         6335.275    -0.340
   7   3p3/2  3/2  -2   3      -2.02590542         3602.287     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.730
                                      (S)             0.734
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000137

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21092585     -2312160.059    -0.990
   8   1s1/2  1/2  -1   1    -430.21092602      2312160.060     0.990
                                                      0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05637718      -209108.398    -0.998
   8   2s1/2  1/2  -1   2     -48.05640094       209108.279     0.998
                                                     -0.120     0.000

   8   2p3/2 -3/2  -2   9     -40.11097050       -35186.392    -0.998
   8   2p3/2 -1/2  -2   3     -40.11097671       -11728.505    -0.333
   8   2p1/2 -1/2   1   5     -40.74457273       -61883.117     0.332
   8   2p3/2  1/2  -2   3     -40.11098293        11729.083     0.333
   8   2p1/2  1/2   1   2     -40.74456664        61882.559    -0.332
   8   2p3/2  3/2  -2   2     -40.11098914        35186.372     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49562528       -29945.973    -1.000
   8   3s1/2  1/2  -1   3      -4.49568830        29945.922     1.000
                                                     -0.051     0.000

   8   3p3/2 -3/2  -2  14      -2.38828919        -4286.064    -1.000
   8   3p3/2 -1/2  -2   3      -2.38831067        -1427.676    -0.334
   8   3p1/2 -1/2   1   5      -2.46507693        -7566.106     0.334
   8   3p3/2  1/2  -2   3      -2.38833216         1429.699     0.332
   8   3p1/2  1/2   1   3      -2.46505550         7564.094    -0.332
   8   3p3/2  3/2  -2   3      -2.38835366         4286.054     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.168
                                      (S)            -0.169
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000013


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319077206
                  INT       -0.0319077206     RAT   1.0000000000
 IT   1  spin     DNS        0.0000006502
                  INT        0.0000006502     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000003468
                  INT       -0.0000003468     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407170805
                  INT       -0.0407170805     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000103783
                  INT       -0.0000103783     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000013618
                  INT        0.0000013618     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225179300
                  INT       -0.0225179300     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001096668
                  INT       -0.0001096668     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000080045
                  INT        0.0000080045     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011942351
                  INT       -0.0011942351     RAT   1.0000000000
 IT   4  spin     DNS        0.0000539531
                  INT        0.0000539531     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000023563
                  INT        0.0000023563     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319077205
                  INT       -0.0319077205     RAT   1.0000000000
 IT   5  spin     DNS        0.0000006502
                  INT        0.0000006502     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000003468
                  INT       -0.0000003468     RAT   0.9999999999
 IT   6  charge   DNS       -0.0407170794
                  INT       -0.0407170794     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000103783
                  INT       -0.0000103783     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013618
                  INT        0.0000013618     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225179370
                  INT       -0.0225179370     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001096668
                  INT       -0.0001096668     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000080045
                  INT        0.0000080045     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011942826
                  INT       -0.0011942826     RAT   1.0000000000
 IT   8  spin     DNS        0.0000539529
                  INT        0.0000539529     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000023563
                  INT        0.0000023563     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000055235
 <SCF>:     TOTDOSEF    33.7958793799  TOTDOSEFX   33.7958793799

 <CHRDNS>:  TOTNOS       9.0000055235  DQ           0.0000055235
 <CHRDNS>:  TOTDOS      33.7958793799  TOTDOSX     33.7958793799


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000552 els.
 E_F CORRECTION     -0.00000016
 NEW FERMI ENERGY    0.69782390


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0001   0.0000  -0.00000 -0.00000     0.12 s     -0.00
  p    1.7484   1.5396    0.0013   0.0001  -0.00001  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0001   0.00004 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0017   0.0000   0.00003 -0.00000     0.12 v+c    0.11
 E_band         1.28062735 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0001   0.0000  -0.00000 -0.00000     0.07 s     -0.03
  p    2.6961   0.6912    0.0018  -0.0001   0.00001  0.00000     0.00 ns     0.00
  d   14.8596   2.5961    0.0069   0.0001   0.00030  0.00001     0.00 cor   -0.03
  f    0.4144   0.0673    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2026   3.9139    0.0091   0.0000   0.00030  0.00001     0.08 v+c    0.05
 E_band         2.18727568 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0002  -0.0001  -0.00000  0.00000    -0.41 s      0.73
  p    2.5615   0.7540    0.0022  -0.0002  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5878    0.0122  -0.0047  -0.00100  0.00010     0.05 cor    0.73
  f    0.3978   0.0641    0.0001  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7501   5.0069    0.0147  -0.0051  -0.00100  0.00010    -0.36 v+c    0.37
 E_band         2.83503837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0001   0.0000  -0.00000 -0.00000     0.22 s     -0.17
  p    2.5279   0.7902    0.0019  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3106   4.6044    0.0037   0.0014   0.00071  0.00000    -0.00 cor   -0.17
  f    0.3822   0.0612    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4525   6.0876    0.0058   0.0014   0.00072  0.00000     0.22 v+c    0.05
 E_band         3.48109878 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0001   0.0000  -0.00000 -0.00000     0.12 s     -0.00
  p    1.7484   1.5396    0.0013   0.0001  -0.00001  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0001   0.00004 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0017   0.0000   0.00003 -0.00000     0.12 v+c    0.11
 E_band         1.28062736 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0001   0.0000  -0.00000 -0.00000     0.07 s     -0.03
  p    2.6961   0.6912    0.0018  -0.0001   0.00001  0.00000     0.00 ns     0.00
  d   14.8596   2.5961    0.0069   0.0001   0.00030  0.00001     0.00 cor   -0.03
  f    0.4144   0.0673    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2026   3.9139    0.0091   0.0000   0.00030  0.00001     0.08 v+c    0.05
 E_band         2.18727573 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0002  -0.0001  -0.00000  0.00000    -0.41 s      0.73
  p    2.5615   0.7540    0.0022  -0.0002  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5878    0.0122  -0.0047  -0.00100  0.00010     0.05 cor    0.73
  f    0.3978   0.0641    0.0001  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7501   5.0069    0.0147  -0.0051  -0.00100  0.00010    -0.36 v+c    0.37
 E_band         2.83503843 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0001   0.0000  -0.00000 -0.00000     0.22 s     -0.17
  p    2.5279   0.7902    0.0019  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3106   4.6044    0.0037   0.0014   0.00071  0.00000    -0.00 cor   -0.17
  f    0.3822   0.0612    0.0002  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4525   6.0876    0.0058   0.0014   0.00072  0.00000     0.22 v+c    0.05
 E_band         3.48109781 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000            -0.0018            0.00006
 E_band         4.89201988 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991630311651289     
 <SCF>:   QEL    21.913904084948062     
 <SCF>:   QEL    23.006912572151354     
 <SCF>:   QEL    24.087553741908732     
 <SCF>:   QEL    12.991630337746408     
 <SCF>:   QEL    21.913904200633525     
 <SCF>:   QEL    23.006912713515170     
 <SCF>:   QEL    24.087552037445459     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99163  -0.00837   0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00691   0.00691   0.00000    1   0.00000  -0.00000
       4   721  24  24.08755   0.08755  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99163  -0.00837  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610   0.00000    2  -0.00000   0.00000
       7   721  23  23.00691   0.00691  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08755   0.08755  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29809764

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  4.1351D-04     B =  7.6323D-05
     rms-error for type  2:  V =  1.9856D-04     B =  1.1483D-04
     rms-error for type  3:  V =  2.2158D-04     B =  6.5033D-04
     rms-error for type  4:  V =  2.4500D-04     B =  1.8377D-04
     rms-error for type  5:  V =  4.1445D-04     B =  7.6323D-05
     rms-error for type  6:  V =  2.0209D-04     B =  1.1483D-04
     rms-error for type  7:  V =  2.1818D-04     B =  6.5033D-04
     rms-error for type  8:  V =  2.4510D-04     B =  1.8377D-04
     iter.  40     average:  V =  4.1445D-04     B =  6.5033D-04

     execution time for last iteration        11.106 sec


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


 *******************************************************************************
  40 ERR 0.414E-03 0.650E-03 EF  0.69782 -0.00000 D  33.796 M  -0.0018   0.0001
     ETOT      -3090.29809764    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397476     2     2    core     -
          Al     1  13   2  s  1/2      -6.758102     2     4    core     -
          Al     1  13   2  p  1/2      -4.001280
          Al     1  13   2  p  3/2      -3.968942     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636422     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148020     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703760
          Ti     2  22   2  p  3/2     -31.280765     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382432     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697723
          Ti     2  22   3  p  3/2      -1.649542     6    18    core     -

          V      3  23   1  s  1/2    -392.043811     2     2    core     -
          V      3  23   2  s  1/2     -42.999438     2     4    core     -
          V      3  23   2  p  1/2     -36.123757
          V      3  23   2  p  3/2     -35.603467     6    10    core     -
          V      3  23   3  s  1/2      -3.944367     2    12    core     -
          V      3  23   3  p  1/2      -2.087650
          V      3  23   3  p  3/2      -2.026156     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211939     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056800     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745058
          Cr     4  24   2  p  3/2     -40.111462     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495670     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397476     2     2    core     -
          Al     5  13   2  s  1/2      -6.758102     2     4    core     -
          Al     5  13   2  p  1/2      -4.001280
          Al     5  13   2  p  3/2      -3.968942     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636422     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148020     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703760
          Ti     6  22   2  p  3/2     -31.280765     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382432     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697723
          Ti     6  22   3  p  3/2      -1.649542     6    18    core     -

          V      7  23   1  s  1/2    -392.043811     2     2    core     -
          V      7  23   2  s  1/2     -42.999438     2     4    core     -
          V      7  23   2  p  1/2     -36.123757
          V      7  23   2  p  3/2     -35.603467     6    10    core     -
          V      7  23   3  s  1/2      -3.944367     2    12    core     -
          V      7  23   3  p  1/2      -2.087650
          V      7  23   3  p  3/2      -2.026156     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211939     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056800     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745058
          Cr     8  24   2  p  3/2     -40.111462     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495670     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39747528      -345273.227    -0.997
   1   1s1/2  1/2  -1   2    -109.39747718       345273.225     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75810068       -23343.663    -1.000
   1   2s1/2  1/2  -1   2      -6.75810283        23343.662     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96894057        -3545.445    -1.000
   1   2p3/2 -1/2  -2   4      -3.96894146        -1181.733    -0.333
   1   2p1/2 -1/2   1   5      -4.00128003        -6007.898     0.333
   1   2p3/2  1/2  -2   2      -3.96894235         1181.896     0.333
   1   2p1/2  1/2   1   2      -4.00127914         6007.735    -0.333
   1   2p3/2  3/2  -2   2      -3.96894324         3545.444     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    -355.63642243     -1761354.647    -0.992
   2   1s1/2  1/2  -1   1    -355.63642175      1761354.649     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14801149      -154129.303    -0.999
   2   2s1/2  1/2  -1   2     -38.14802882       154129.204     0.999
                                                     -0.100     0.000

   2   2p3/2 -3/2  -2  10     -31.28075827       -25846.184    -0.998
   2   2p3/2 -1/2  -2   3     -31.28076273        -8615.164    -0.333
   2   2p1/2 -1/2   1   5     -31.70376216       -45067.802     0.332
   2   2p3/2  1/2  -2   3     -31.28076720         8615.620     0.333
   2   2p1/2  1/2   1   2     -31.70375779        45067.363    -0.332
   2   2p3/2  3/2  -2   2     -31.28077166        25846.167     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38240616       -21238.974    -1.000
   2   3s1/2  1/2  -1   3      -3.38245769        21238.989     1.000
                                                      0.014    -0.000

   2   3p3/2 -3/2  -2  14      -1.64951628        -2970.475    -1.000
   2   3p3/2 -1/2  -2   3      -1.64953320         -989.281    -0.334
   2   3p1/2 -1/2   1   5      -1.69773122        -5195.001     0.334
   2   3p3/2  1/2  -2   3      -1.64955013          991.039     0.332
   2   3p1/2  1/2   1   3      -1.69771426         5193.239    -0.332
   2   3p3/2  3/2  -2   3      -1.64956707         2970.479     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04381055     -2023733.454    -0.991
   3   1s1/2  1/2  -1   1    -392.04381081      2023733.465     0.991
                                                      0.012    -0.000

   3   2s1/2 -1/2  -1   7     -42.99948175      -180157.705    -0.998
   3   2s1/2  1/2  -1   3     -42.99939461       180158.191     0.998
                                                      0.486    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350076       -30275.994    -0.998
   3   2p3/2 -1/2  -2   3     -35.60347798       -10093.123    -0.333
   3   2p1/2 -1/2   1   5     -36.12374629       -53012.293     0.332
   3   2p3/2  1/2  -2   3     -35.60345519        10090.901     0.333
   3   2p1/2  1/2   1   3     -36.12376859        53014.432    -0.332
   3   2p3/2  3/2  -2   2     -35.60343241        30276.077     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94448004       -25400.927    -1.000
   3   3s1/2  1/2  -1   3      -3.94425402        25400.763     1.000
                                                     -0.164     0.000

   3   3p3/2 -3/2  -2  14      -2.02626640        -3602.376    -1.000
   3   3p3/2 -1/2  -2   4      -2.02619262        -1204.440    -0.330
   3   3p1/2 -1/2   1   5      -2.08761362        -6323.765     0.330
   3   3p3/2  1/2  -2   3      -2.02611901         1197.169     0.336
   3   3p1/2  1/2   1   3      -2.08768747         6331.073    -0.336
   3   3p3/2  3/2  -2   3      -2.02604557         3602.338     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.332
                                      (S)             0.334
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21193927     -2312160.911    -0.990
   4   1s1/2  1/2  -1   1    -430.21193905      2312160.916     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05680642      -209109.629    -0.998
   4   2s1/2  1/2  -1   2     -48.05679369       209109.705     0.998
                                                      0.075    -0.000

   4   2p3/2 -3/2  -2   9     -40.11146738       -35186.672    -0.998
   4   2p3/2 -1/2  -2   3     -40.11146404       -11729.048    -0.333
   4   2p1/2 -1/2   1   5     -40.74505655       -61883.206     0.332
   4   2p3/2  1/2  -2   2     -40.11146069        11728.737     0.333
   4   2p1/2  1/2   1   2     -40.74505982        61883.504    -0.332
   4   2p3/2  3/2  -2   2     -40.11145735        35186.684     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49568232       -29946.259    -1.000
   4   3s1/2  1/2  -1   3      -4.49565761        29946.166     1.000
                                                     -0.093     0.000

   4   3p3/2 -3/2  -2  14      -2.38834587        -4286.121    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833853        -1429.051    -0.333
   4   3p1/2 -1/2   1   5      -2.46507691        -7564.837     0.333
   4   3p3/2  1/2  -2   3      -2.38833119         1428.357     0.333
   4   3p1/2  1/2   1   3      -2.46508438         7565.552    -0.333
   4   3p3/2  3/2  -2   3      -2.38832384         4286.100     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: -0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39747528      -345273.227    -0.997
   5   1s1/2  1/2  -1   2    -109.39747719       345273.225     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.75810069       -23343.663    -1.000
   5   2s1/2  1/2  -1   2      -6.75810283        23343.662     1.000
                                                     -0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.96894058        -3545.445    -1.000
   5   2p3/2 -1/2  -2   4      -3.96894147        -1181.733    -0.333
   5   2p1/2 -1/2   1   5      -4.00128003        -6007.898     0.333
   5   2p3/2  1/2  -2   2      -3.96894236         1181.896     0.333
   5   2p1/2  1/2   1   2      -4.00127915         6007.735    -0.333
   5   2p3/2  3/2  -2   2      -3.96894324         3545.444     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    -355.63642244     -1761354.647    -0.992
   6   1s1/2  1/2  -1   1    -355.63642176      1761354.649     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.14801149      -154129.303    -0.999
   6   2s1/2  1/2  -1   2     -38.14802882       154129.204     0.999
                                                     -0.100     0.000

   6   2p3/2 -3/2  -2  10     -31.28075828       -25846.184    -0.998
   6   2p3/2 -1/2  -2   3     -31.28076274        -8615.164    -0.333
   6   2p1/2 -1/2   1   5     -31.70376217       -45067.802     0.332
   6   2p3/2  1/2  -2   3     -31.28076720         8615.620     0.333
   6   2p1/2  1/2   1   2     -31.70375780        45067.363    -0.332
   6   2p3/2  3/2  -2   2     -31.28077167        25846.167     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38240617       -21238.974    -1.000
   6   3s1/2  1/2  -1   3      -3.38245770        21238.989     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.64951629        -2970.475    -1.000
   6   3p3/2 -1/2  -2   3      -1.64953320         -989.281    -0.334
   6   3p1/2 -1/2   1   5      -1.69773122        -5195.001     0.334
   6   3p3/2  1/2  -2   3      -1.64955013          991.039     0.332
   6   3p1/2  1/2   1   3      -1.69771427         5193.239    -0.332
   6   3p3/2  3/2  -2   3      -1.64956708         2970.479     1.000
                                                      0.000    -0.000

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


          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    -392.04381056     -2023733.454    -0.991
   7   1s1/2  1/2  -1   1    -392.04381082      2023733.465     0.991
                                                      0.012    -0.000

   7   2s1/2 -1/2  -1   7     -42.99948176      -180157.705    -0.998
   7   2s1/2  1/2  -1   3     -42.99939462       180158.191     0.998
                                                      0.486    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350077       -30275.994    -0.998
   7   2p3/2 -1/2  -2   3     -35.60347799       -10093.123    -0.333
   7   2p1/2 -1/2   1   5     -36.12374630       -53012.293     0.332
   7   2p3/2  1/2  -2   3     -35.60345520        10090.901     0.333
   7   2p1/2  1/2   1   3     -36.12376860        53014.432    -0.332
   7   2p3/2  3/2  -2   2     -35.60343241        30276.077     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94448005       -25400.927    -1.000
   7   3s1/2  1/2  -1   3      -3.94425403        25400.763     1.000
                                                     -0.164     0.000

   7   3p3/2 -3/2  -2  14      -2.02626641        -3602.376    -1.000
   7   3p3/2 -1/2  -2   4      -2.02619263        -1204.440    -0.330
   7   3p1/2 -1/2   1   5      -2.08761363        -6323.765     0.330
   7   3p3/2  1/2  -2   3      -2.02611902         1197.169     0.336
   7   3p1/2  1/2   1   3      -2.08768748         6331.073    -0.336
   7   3p3/2  3/2  -2   3      -2.02604558         3602.338     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.332
                                      (S)             0.334
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000061

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21193921     -2312160.911    -0.990
   8   1s1/2  1/2  -1   1    -430.21193899      2312160.916     0.990
                                                      0.005    -0.000

   8   2s1/2 -1/2  -1   7     -48.05680636      -209109.629    -0.998
   8   2s1/2  1/2  -1   2     -48.05679364       209109.705     0.998
                                                      0.075    -0.000

   8   2p3/2 -3/2  -2   9     -40.11146732       -35186.672    -0.998
   8   2p3/2 -1/2  -2   3     -40.11146398       -11729.048    -0.333
   8   2p1/2 -1/2   1   5     -40.74505650       -61883.206     0.332
   8   2p3/2  1/2  -2   2     -40.11146064        11728.737     0.333
   8   2p1/2  1/2   1   2     -40.74505976        61883.504    -0.332
   8   2p3/2  3/2  -2   2     -40.11145729        35186.684     0.998
                                                     -0.000    -0.000

   8   3s1/2 -1/2  -1  11      -4.49568227       -29946.259    -1.000
   8   3s1/2  1/2  -1   3      -4.49565756        29946.165     1.000
                                                     -0.093     0.000

   8   3p3/2 -3/2  -2  14      -2.38834583        -4286.121    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833848        -1429.051    -0.333
   8   3p1/2 -1/2   1   5      -2.46507687        -7564.837     0.333
   8   3p3/2  1/2  -2   3      -2.38833114         1428.357     0.333
   8   3p1/2  1/2   1   3      -2.46508434         7565.552    -0.333
   8   3p3/2  3/2  -2   3      -2.38832380         4286.100     1.000
                                                      0.000    -0.000

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


          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       -0.0319076397
                  INT       -0.0319076397     RAT   1.0000000000
 IT   1  spin     DNS        0.0000010881
                  INT        0.0000010881     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001415
                  INT       -0.0000001415     RAT   1.0000000003
 IT   2  charge   DNS       -0.0407177214
                  INT       -0.0407177214     RAT   1.0000000000
 IT   2  spin     DNS        0.0000079646
                  INT        0.0000079646     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000005169
                  INT        0.0000005169     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225177824
                  INT       -0.0225177824     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000433770
                  INT       -0.0000433770     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000039556
                  INT        0.0000039556     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011947405
                  INT       -0.0011947405     RAT   1.0000000000
 IT   4  spin     DNS        0.0000185553
                  INT        0.0000185553     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000014221
                  INT        0.0000014221     RAT   1.0000000001
 IT   5  charge   DNS       -0.0319076397
                  INT       -0.0319076397     RAT   1.0000000000
 IT   5  spin     DNS        0.0000010881
                  INT        0.0000010881     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001414
                  INT       -0.0000001414     RAT   1.0000000001
 IT   6  charge   DNS       -0.0407177206
                  INT       -0.0407177206     RAT   1.0000000000
 IT   6  spin     DNS        0.0000079646
                  INT        0.0000079646     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005169
                  INT        0.0000005169     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225177875
                  INT       -0.0225177875     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000433770
                  INT       -0.0000433770     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000039556
                  INT        0.0000039556     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011947747
                  INT       -0.0011947747     RAT   1.0000000000
 IT   8  spin     DNS        0.0000185551
                  INT        0.0000185551     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000014221
                  INT        0.0000014221     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999791089
 <SCF>:     TOTDOSEF    33.7959863481  TOTDOSEFX   33.7959863481

 <CHRDNS>:  TOTNOS       8.9999791089  DQ          -0.0000208911
 <CHRDNS>:  TOTDOS      33.7959863481  TOTDOSX     33.7959863481


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002089 els.
 E_F CORRECTION      0.00000062
 NEW FERMI ENERGY    0.69782452


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.00
  p    1.7483   1.5396    0.0005   0.0000  -0.00001  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00003 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0007   0.0000   0.00003 -0.00000     0.05 v+c    0.05
 E_band         1.28063095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.08
  p    2.6961   0.6912    0.0009  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0039   0.0004   0.00008 -0.00000    -0.00 cor   -0.08
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2028   3.9139    0.0049   0.0004   0.00009 -0.00000     0.10 v+c    0.02
 E_band         2.18727641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0001  -0.0000  -0.00000  0.00000    -0.18 s      0.33
  p    2.5615   0.7541    0.0011  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0052  -0.0021  -0.00053  0.00005     0.02 cor    0.33
  f    0.3978   0.0641    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  21.7501   5.0069    0.0064  -0.0022  -0.00054  0.00005    -0.15 v+c    0.18
 E_band         2.83504100 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.08 s     -0.01
  p    2.5278   0.7902    0.0009  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3106   4.6044    0.0023   0.0001  -0.00002  0.00001     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4525   6.0876    0.0033   0.0001  -0.00002  0.00001     0.08 v+c    0.07
 E_band         3.48109302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.00
  p    1.7483   1.5396    0.0005   0.0000  -0.00001  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00003 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0007   0.0000   0.00003 -0.00000     0.05 v+c    0.05
 E_band         1.28063095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.08
  p    2.6961   0.6912    0.0009  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0039   0.0004   0.00008 -0.00000    -0.00 cor   -0.08
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2028   3.9139    0.0049   0.0004   0.00009 -0.00000     0.10 v+c    0.02
 E_band         2.18727645 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0001  -0.0000  -0.00000  0.00000    -0.18 s      0.33
  p    2.5615   0.7541    0.0011  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0052  -0.0021  -0.00053  0.00005     0.02 cor    0.33
  f    0.3978   0.0641    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  21.7501   5.0069    0.0064  -0.0022  -0.00054  0.00005    -0.15 v+c    0.18
 E_band         2.83504104 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.08 s     -0.01
  p    2.5278   0.7902    0.0009  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3106   4.6044    0.0023   0.0001  -0.00002  0.00001     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4525   6.0875    0.0033   0.0001  -0.00002  0.00001     0.08 v+c    0.07
 E_band         3.48109233 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7960   9.0000            -0.0009            0.00003
 E_band         4.89202054 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991638634926925     
 <SCF>:   QEL    21.913896925578268     
 <SCF>:   QEL    23.006914852264721     
 <SCF>:   QEL    24.087550099794587     
 <SCF>:   QEL    12.991638653914782     
 <SCF>:   QEL    21.913897010362771     
 <SCF>:   QEL    23.006914950259855     
 <SCF>:   QEL    24.087548872898093     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836   0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00691   0.00691  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08755   0.08755   0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836   0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00691   0.00691  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08755   0.08755   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809732

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.2764D-04     B =  4.8226D-05
     rms-error for type  2:  V =  5.9229D-05     B =  1.0013D-04
     rms-error for type  3:  V =  7.1755D-05     B =  2.8389D-04
     rms-error for type  4:  V =  1.2144D-04     B =  1.2546D-04
     rms-error for type  5:  V =  1.2774D-04     B =  4.8226D-05
     rms-error for type  6:  V =  5.7074D-05     B =  1.0013D-04
     rms-error for type  7:  V =  6.9028D-05     B =  2.8389D-04
     rms-error for type  8:  V =  1.1064D-04     B =  1.2546D-04
     iter.  41     average:  V =  1.2774D-04     B =  2.8389D-04

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  41 ERR 0.128E-03 0.284E-03 EF  0.69782  0.00000 D  33.796 M  -0.0009   0.0000
     ETOT      -3090.29809732    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397479     2     2    core     -
          Al     1  13   2  s  1/2      -6.758102     2     4    core     -
          Al     1  13   2  p  1/2      -4.001279
          Al     1  13   2  p  3/2      -3.968942     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636427     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148024     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703764
          Ti     2  22   2  p  3/2     -31.280769     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382433     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697724
          Ti     2  22   3  p  3/2      -1.649543     6    18    core     -

          V      3  23   1  s  1/2    -392.043814     2     2    core     -
          V      3  23   2  s  1/2     -42.999441     2     4    core     -
          V      3  23   2  p  1/2     -36.123761
          V      3  23   2  p  3/2     -35.603470     6    10    core     -
          V      3  23   3  s  1/2      -3.944368     2    12    core     -
          V      3  23   3  p  1/2      -2.087651
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211946     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056805     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745064
          Cr     4  24   2  p  3/2     -40.111468     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495670     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397479     2     2    core     -
          Al     5  13   2  s  1/2      -6.758102     2     4    core     -
          Al     5  13   2  p  1/2      -4.001279
          Al     5  13   2  p  3/2      -3.968942     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636427     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148024     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703764
          Ti     6  22   2  p  3/2     -31.280769     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382433     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697724
          Ti     6  22   3  p  3/2      -1.649543     6    18    core     -

          V      7  23   1  s  1/2    -392.043814     2     2    core     -
          V      7  23   2  s  1/2     -42.999441     2     4    core     -
          V      7  23   2  p  1/2     -36.123761
          V      7  23   2  p  3/2     -35.603470     6    10    core     -
          V      7  23   3  s  1/2      -3.944368     2    12    core     -
          V      7  23   3  p  1/2      -2.087651
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211946     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056805     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745064
          Cr     8  24   2  p  3/2     -40.111468     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495670     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39747812      -345273.231    -0.997
   1   1s1/2  1/2  -1   2    -109.39747997       345273.229     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75810049       -23343.663    -1.000
   1   2s1/2  1/2  -1   2      -6.75810257        23343.662     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96894047        -3545.445    -1.000
   1   2p3/2 -1/2  -2   4      -3.96894133        -1181.736    -0.333
   1   2p1/2 -1/2   1   5      -4.00127988        -6007.895     0.333
   1   2p3/2  1/2  -2   2      -3.96894219         1181.894     0.333
   1   2p1/2  1/2   1   2      -4.00127902         6007.738    -0.333
   1   2p3/2  3/2  -2   2      -3.96894305         3545.444     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    -355.63642739     -1761354.649    -0.992
   2   1s1/2  1/2  -1   1    -355.63642673      1761354.650     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14801533      -154129.306    -0.999
   2   2s1/2  1/2  -1   2     -38.14803221       154129.209     0.999
                                                     -0.097     0.000

   2   2p3/2 -3/2  -2  10     -31.28076224       -25846.185    -0.998
   2   2p3/2 -1/2  -2   3     -31.28076659        -8615.170    -0.333
   2   2p1/2 -1/2   1   5     -31.70376592       -45067.798     0.332
   2   2p3/2  1/2  -2   3     -31.28077094         8615.615     0.333
   2   2p1/2  1/2   1   2     -31.70376166        45067.370    -0.332
   2   2p3/2  3/2  -2   2     -31.28077528        25846.168     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38240785       -21238.978    -1.000
   2   3s1/2  1/2  -1   3      -3.38245804        21238.992     1.000
                                                      0.014    -0.000

   2   3p3/2 -3/2  -2  14      -1.64951785        -2970.475    -1.000
   2   3p3/2 -1/2  -2   3      -1.64953433         -989.304    -0.334
   2   3p1/2 -1/2   1   5      -1.69773192        -5194.980     0.334
   2   3p3/2  1/2  -2   3      -1.64955082          991.017     0.332
   2   3p1/2  1/2   1   3      -1.69771540         5193.264    -0.332
   2   3p3/2  3/2  -2   3      -1.64956732         2970.480     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04381436     -2023733.454    -0.991
   3   1s1/2  1/2  -1   1    -392.04381461      2023733.466     0.991
                                                      0.012    -0.000

   3   2s1/2 -1/2  -1   7     -42.99948410      -180157.713    -0.998
   3   2s1/2  1/2  -1   3     -42.99939863       180158.190     0.998
                                                      0.477    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350340       -30275.996    -0.998
   3   2p3/2 -1/2  -2   3     -35.60348105       -10093.102    -0.333
   3   2p1/2 -1/2   1   5     -36.12374980       -53012.315     0.332
   3   2p3/2  1/2  -2   3     -35.60345870        10090.923     0.333
   3   2p1/2  1/2   1   3     -36.12377168        53014.413    -0.332
   3   2p3/2  3/2  -2   2     -35.60343636        30276.076     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94447866       -25400.929    -1.000
   3   3s1/2  1/2  -1   3      -3.94425700        25400.768     1.000
                                                     -0.161     0.000

   3   3p3/2 -3/2  -2  14      -2.02626500        -3602.377    -1.000
   3   3p3/2 -1/2  -2   4      -2.02619264        -1204.370    -0.330
   3   3p1/2 -1/2   1   5      -2.08761506        -6323.837     0.330
   3   3p3/2  1/2  -2   3      -2.02612044         1197.239     0.336
   3   3p1/2  1/2   1   3      -2.08768748         6331.005    -0.336
   3   3p3/2  3/2  -2   3      -2.02604842         3602.340     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.326
                                      (S)             0.328
  *********************************************************


          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    -430.21194574     -2312160.911    -0.990
   4   1s1/2  1/2  -1   1    -430.21194553      2312160.916     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05681110      -209109.639    -0.998
   4   2s1/2  1/2  -1   2     -48.05679901       209109.711     0.998
                                                      0.072    -0.000

   4   2p3/2 -3/2  -2   9     -40.11147242       -35186.674    -0.998
   4   2p3/2 -1/2  -2   3     -40.11146925       -11729.041    -0.333
   4   2p1/2 -1/2   1   5     -40.74506196       -61883.215     0.332
   4   2p3/2  1/2  -2   2     -40.11146607        11728.745     0.333
   4   2p1/2  1/2   1   2     -40.74506506        61883.499    -0.332
   4   2p3/2  3/2  -2   2     -40.11146289        35186.685     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49568179       -29946.263    -1.000
   4   3s1/2  1/2  -1   3      -4.49565836        29946.174     1.000
                                                     -0.089     0.000

   4   3p3/2 -3/2  -2  14      -2.38834531        -4286.122    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833836        -1429.033    -0.333
   4   3p1/2 -1/2   1   5      -2.46507716        -7564.858     0.333
   4   3p3/2  1/2  -2   3      -2.38833141         1428.376     0.333
   4   3p1/2  1/2   1   3      -2.46508423         7565.535    -0.333
   4   3p3/2  3/2  -2   3      -2.38832446         4286.102     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: -0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39747812      -345273.231    -0.997
   5   1s1/2  1/2  -1   2    -109.39747996       345273.229     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.75810048       -23343.663    -1.000
   5   2s1/2  1/2  -1   2      -6.75810256        23343.662     1.000
                                                     -0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.96894047        -3545.445    -1.000
   5   2p3/2 -1/2  -2   4      -3.96894133        -1181.736    -0.333
   5   2p1/2 -1/2   1   5      -4.00127987        -6007.895     0.333
   5   2p3/2  1/2  -2   2      -3.96894219         1181.894     0.333
   5   2p1/2  1/2   1   2      -4.00127901         6007.738    -0.333
   5   2p3/2  3/2  -2   2      -3.96894305         3545.444     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    -355.63642738     -1761354.649    -0.992
   6   1s1/2  1/2  -1   1    -355.63642672      1761354.650     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.14801533      -154129.306    -0.999
   6   2s1/2  1/2  -1   2     -38.14803220       154129.209     0.999
                                                     -0.097     0.000

   6   2p3/2 -3/2  -2  10     -31.28076223       -25846.185    -0.998
   6   2p3/2 -1/2  -2   3     -31.28076658        -8615.170    -0.333
   6   2p1/2 -1/2   1   5     -31.70376591       -45067.798     0.332
   6   2p3/2  1/2  -2   3     -31.28077093         8615.615     0.333
   6   2p1/2  1/2   1   2     -31.70376165        45067.370    -0.332
   6   2p3/2  3/2  -2   2     -31.28077528        25846.168     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38240784       -21238.978    -1.000
   6   3s1/2  1/2  -1   3      -3.38245803        21238.992     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.64951784        -2970.475    -1.000
   6   3p3/2 -1/2  -2   3      -1.64953432         -989.304    -0.334
   6   3p1/2 -1/2   1   5      -1.69773191        -5194.980     0.334
   6   3p3/2  1/2  -2   3      -1.64955081          991.017     0.332
   6   3p1/2  1/2   1   3      -1.69771539         5193.264    -0.332
   6   3p3/2  3/2  -2   3      -1.64956731         2970.480     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000033

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04381435     -2023733.454    -0.991
   7   1s1/2  1/2  -1   1    -392.04381460      2023733.466     0.991
                                                      0.012    -0.000

   7   2s1/2 -1/2  -1   7     -42.99948409      -180157.713    -0.998
   7   2s1/2  1/2  -1   3     -42.99939862       180158.190     0.998
                                                      0.477    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350339       -30275.996    -0.998
   7   2p3/2 -1/2  -2   3     -35.60348104       -10093.102    -0.333
   7   2p1/2 -1/2   1   5     -36.12374979       -53012.315     0.332
   7   2p3/2  1/2  -2   3     -35.60345869        10090.923     0.333
   7   2p1/2  1/2   1   3     -36.12377167        53014.413    -0.332
   7   2p3/2  3/2  -2   2     -35.60343635        30276.076     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94447865       -25400.929    -1.000
   7   3s1/2  1/2  -1   3      -3.94425699        25400.768     1.000
                                                     -0.161     0.000

   7   3p3/2 -3/2  -2  14      -2.02626499        -3602.377    -1.000
   7   3p3/2 -1/2  -2   4      -2.02619263        -1204.370    -0.330
   7   3p1/2 -1/2   1   5      -2.08761505        -6323.837     0.330
   7   3p3/2  1/2  -2   3      -2.02612044         1197.239     0.336
   7   3p1/2  1/2   1   3      -2.08768747         6331.005    -0.336
   7   3p3/2  3/2  -2   3      -2.02604841         3602.340     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.326
                                      (S)             0.328
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000060

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21194581     -2312160.911    -0.990
   8   1s1/2  1/2  -1   1    -430.21194560      2312160.916     0.990
                                                      0.005    -0.000

   8   2s1/2 -1/2  -1   7     -48.05681116      -209109.639    -0.998
   8   2s1/2  1/2  -1   2     -48.05679908       209109.711     0.998
                                                      0.072    -0.000

   8   2p3/2 -3/2  -2   9     -40.11147249       -35186.674    -0.998
   8   2p3/2 -1/2  -2   3     -40.11146931       -11729.041    -0.333
   8   2p1/2 -1/2   1   5     -40.74506202       -61883.215     0.332
   8   2p3/2  1/2  -2   2     -40.11146614        11728.745     0.333
   8   2p1/2  1/2   1   2     -40.74506513        61883.499    -0.332
   8   2p3/2  3/2  -2   2     -40.11146296        35186.685     0.998
                                                     -0.000    -0.000

   8   3s1/2 -1/2  -1  11      -4.49568184       -29946.263    -1.000
   8   3s1/2  1/2  -1   3      -4.49565841        29946.174     1.000
                                                     -0.089     0.000

   8   3p3/2 -3/2  -2  14      -2.38834536        -4286.122    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833841        -1429.033    -0.333
   8   3p1/2 -1/2   1   5      -2.46507721        -7564.858     0.333
   8   3p3/2  1/2  -2   3      -2.38833146         1428.376     0.333
   8   3p1/2  1/2   1   3      -2.46508428         7565.535    -0.333
   8   3p3/2  3/2  -2   3      -2.38832451         4286.102     1.000
                                                      0.000    -0.000

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


          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       -0.0319076844
                  INT       -0.0319076844     RAT   1.0000000000
 IT   1  spin     DNS        0.0000010603
                  INT        0.0000010603     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001388
                  INT       -0.0000001388     RAT   0.9999999999
 IT   2  charge   DNS       -0.0407171601
                  INT       -0.0407171601     RAT   1.0000000000
 IT   2  spin     DNS        0.0000077079
                  INT        0.0000077079     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000005064
                  INT        0.0000005064     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225173509
                  INT       -0.0225173509     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000426079
                  INT       -0.0000426079     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000038758
                  INT        0.0000038758     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011950185
                  INT       -0.0011950185     RAT   1.0000000000
 IT   4  spin     DNS        0.0000182722
                  INT        0.0000182722     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000013882
                  INT        0.0000013882     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319076844
                  INT       -0.0319076844     RAT   1.0000000000
 IT   5  spin     DNS        0.0000010603
                  INT        0.0000010603     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001388
                  INT       -0.0000001388     RAT   1.0000000002
 IT   6  charge   DNS       -0.0407171610
                  INT       -0.0407171610     RAT   1.0000000000
 IT   6  spin     DNS        0.0000077079
                  INT        0.0000077079     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005064
                  INT        0.0000005064     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225173452
                  INT       -0.0225173452     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000426080
                  INT       -0.0000426080     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000038758
                  INT        0.0000038758     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011949803
                  INT       -0.0011949803     RAT   1.0000000000
 IT   8  spin     DNS        0.0000182721
                  INT        0.0000182721     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000013882
                  INT        0.0000013882     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000078585
 <SCF>:     TOTDOSEF    33.7957557026  TOTDOSEFX   33.7957557026

 <CHRDNS>:  TOTNOS       9.0000078585  DQ           0.0000078585
 <CHRDNS>:  TOTDOS      33.7957557026  TOTDOSX     33.7957557026


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000786 els.
 E_F CORRECTION     -0.00000023
 NEW FERMI ENERGY    0.69782429


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.00
  p    1.7483   1.5396    0.0005   0.0000  -0.00001  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00003 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0007   0.0000   0.00003 -0.00000     0.05 v+c    0.05
 E_band         1.28063031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.08
  p    2.6960   0.6912    0.0009  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8598   2.5961    0.0038   0.0004   0.00008 -0.00000    -0.00 cor   -0.08
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2027   3.9139    0.0048   0.0004   0.00008 -0.00000     0.10 v+c    0.02
 E_band         2.18727868 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0001  -0.0000  -0.00000  0.00000    -0.17 s      0.33
  p    2.5615   0.7541    0.0010  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5877    0.0051  -0.0021  -0.00052  0.00005     0.02 cor    0.33
  f    0.3978   0.0641    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  21.7499   5.0069    0.0062  -0.0022  -0.00052  0.00005    -0.15 v+c    0.18
 E_band         2.83504368 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.08 s     -0.01
  p    2.5277   0.7902    0.0009  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3105   4.6044    0.0022   0.0001  -0.00002  0.00001     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4523   6.0875    0.0032   0.0001  -0.00002  0.00001     0.08 v+c    0.07
 E_band         3.48108562 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.00
  p    1.7483   1.5396    0.0005   0.0000  -0.00001  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00003 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0007   0.0000   0.00003 -0.00000     0.05 v+c    0.05
 E_band         1.28063031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.08
  p    2.6960   0.6912    0.0009  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8598   2.5961    0.0038   0.0004   0.00008 -0.00000    -0.00 cor   -0.08
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2027   3.9139    0.0048   0.0004   0.00008 -0.00000     0.10 v+c    0.02
 E_band         2.18727864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0001  -0.0000  -0.00000  0.00000    -0.17 s      0.33
  p    2.5615   0.7541    0.0010  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5877    0.0051  -0.0021  -0.00052  0.00005     0.02 cor    0.33
  f    0.3978   0.0641    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  21.7499   5.0069    0.0062  -0.0022  -0.00052  0.00005    -0.15 v+c    0.18
 E_band         2.83504364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.08 s     -0.01
  p    2.5277   0.7902    0.0009  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3105   4.6044    0.0022   0.0001  -0.00002  0.00001     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4523   6.0875    0.0032   0.0001  -0.00002  0.00001     0.08 v+c    0.07
 E_band         3.48108639 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7958   9.0000            -0.0008            0.00003
 E_band         4.89201932 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991638325043999     
 <SCF>:   QEL    21.913901882717866     
 <SCF>:   QEL    23.006920964265593     
 <SCF>:   QEL    24.087538253803206     
 <SCF>:   QEL    12.991638304043938     
 <SCF>:   QEL    21.913901788849092     
 <SCF>:   QEL    23.006920854177704     
 <SCF>:   QEL    24.087539627098611     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692   0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754   0.00000    2   0.00000  -0.00000

     total energy       -3090.29809733

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.2161D-04     B =  4.6515D-05
     rms-error for type  2:  V =  5.5921D-05     B =  9.7987D-05
     rms-error for type  3:  V =  6.0284D-05     B =  2.7797D-04
     rms-error for type  4:  V =  6.8216D-05     B =  1.1976D-04
     rms-error for type  5:  V =  1.2162D-04     B =  4.6515D-05
     rms-error for type  6:  V =  5.3944D-05     B =  9.7986D-05
     rms-error for type  7:  V =  5.8383D-05     B =  2.7797D-04
     rms-error for type  8:  V =  6.2162D-05     B =  1.1976D-04
     iter.  42     average:  V =  1.2162D-04     B =  2.7797D-04

     execution time for last iteration        11.106 sec


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


 *******************************************************************************
  42 ERR 0.122E-03 0.278E-03 EF  0.69782 -0.00000 D  33.796 M  -0.0008   0.0000
     ETOT      -3090.29809733    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397482     2     2    core     -
          Al     1  13   2  s  1/2      -6.758101     2     4    core     -
          Al     1  13   2  p  1/2      -4.001279
          Al     1  13   2  p  3/2      -3.968942     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636431     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148026     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703767
          Ti     2  22   2  p  3/2     -31.280772     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382433     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697724
          Ti     2  22   3  p  3/2      -1.649543     6    18    core     -

          V      3  23   1  s  1/2    -392.043817     2     2    core     -
          V      3  23   2  s  1/2     -42.999444     2     4    core     -
          V      3  23   2  p  1/2     -36.123763
          V      3  23   2  p  3/2     -35.603472     6    10    core     -
          V      3  23   3  s  1/2      -3.944368     2    12    core     -
          V      3  23   3  p  1/2      -2.087651
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211952     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056810     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745069
          Cr     4  24   2  p  3/2     -40.111473     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465082
          Cr     4  24   3  p  3/2      -2.388336     6    18    core     -

          Al     5  13   1  s  1/2    -109.397482     2     2    core     -
          Al     5  13   2  s  1/2      -6.758101     2     4    core     -
          Al     5  13   2  p  1/2      -4.001279
          Al     5  13   2  p  3/2      -3.968942     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636431     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148026     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703767
          Ti     6  22   2  p  3/2     -31.280772     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382433     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697724
          Ti     6  22   3  p  3/2      -1.649543     6    18    core     -

          V      7  23   1  s  1/2    -392.043817     2     2    core     -
          V      7  23   2  s  1/2     -42.999444     2     4    core     -
          V      7  23   2  p  1/2     -36.123763
          V      7  23   2  p  3/2     -35.603472     6    10    core     -
          V      7  23   3  s  1/2      -3.944368     2    12    core     -
          V      7  23   3  p  1/2      -2.087651
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211952     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056810     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745069
          Cr     8  24   2  p  3/2     -40.111473     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388336     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39748063      -345273.235    -0.997
   1   1s1/2  1/2  -1   2    -109.39748242       345273.233     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75810032       -23343.663    -1.000
   1   2s1/2  1/2  -1   2      -6.75810233        23343.662     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96894039        -3545.445    -1.000
   1   2p3/2 -1/2  -2   4      -3.96894122        -1181.738    -0.333
   1   2p1/2 -1/2   1   5      -4.00127974        -6007.893     0.333
   1   2p3/2  1/2  -2   2      -3.96894206         1181.891     0.333
   1   2p1/2  1/2   1   2      -4.00127891         6007.741    -0.333
   1   2p3/2  3/2  -2   2      -3.96894289         3545.444     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    -355.63643119     -1761354.650    -0.992
   2   1s1/2  1/2  -1   1    -355.63643055      1761354.652     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14801822      -154129.309    -0.999
   2   2s1/2  1/2  -1   2     -38.14803468       154129.214     0.999
                                                     -0.095     0.000

   2   2p3/2 -3/2  -2  10     -31.28076523       -25846.185    -0.998
   2   2p3/2 -1/2  -2   3     -31.28076947        -8615.175    -0.333
   2   2p1/2 -1/2   1   5     -31.70376870       -45067.794     0.332
   2   2p3/2  1/2  -2   3     -31.28077371         8615.609     0.333
   2   2p1/2  1/2   1   2     -31.70376455        45067.376    -0.332
   2   2p3/2  3/2  -2   2     -31.28077795        25846.169     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38240898       -21238.982    -1.000
   2   3s1/2  1/2  -1   3      -3.38245794        21238.995     1.000
                                                      0.014    -0.000

   2   3p3/2 -3/2  -2  14      -1.64951888        -2970.476    -1.000
   2   3p3/2 -1/2  -2   3      -1.64953496         -989.325    -0.334
   2   3p1/2 -1/2   1   5      -1.69773216        -5194.960     0.334
   2   3p3/2  1/2  -2   3      -1.64955105          990.996     0.332
   2   3p1/2  1/2   1   3      -1.69771605         5193.286    -0.332
   2   3p3/2  3/2  -2   3      -1.64956715         2970.480     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.079
                                      (S)            -0.079
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000032

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04381700     -2023733.455    -0.991
   3   1s1/2  1/2  -1   1    -392.04381725      2023733.466     0.991
                                                      0.011    -0.000

   3   2s1/2 -1/2  -1   7     -42.99948547      -180157.720    -0.998
   3   2s1/2  1/2  -1   3     -42.99940154       180158.189     0.998
                                                      0.468    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350502       -30275.997    -0.998
   3   2p3/2 -1/2  -2   3     -35.60348307       -10093.082    -0.333
   3   2p1/2 -1/2   1   5     -36.12375224       -53012.335     0.332
   3   2p3/2  1/2  -2   3     -35.60346113        10090.942     0.333
   3   2p1/2  1/2   1   3     -36.12377372        53014.394    -0.332
   3   2p3/2  3/2  -2   2     -35.60343919        30276.076     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94447687       -25400.930    -1.000
   3   3s1/2  1/2  -1   3      -3.94425919        25400.772     1.000
                                                     -0.158     0.000

   3   3p3/2 -3/2  -2  14      -2.02626320        -3602.377    -1.000
   3   3p3/2 -1/2  -2   4      -2.02619214        -1204.305    -0.330
   3   3p1/2 -1/2   1   5      -2.08761586        -6323.903     0.330
   3   3p3/2  1/2  -2   3      -2.02612125         1197.302     0.336
   3   3p1/2  1/2   1   3      -2.08768699         6330.942    -0.336
   3   3p3/2  3/2  -2   3      -2.02605052         3602.340     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.320
                                      (S)             0.322
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000059

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21195229     -2312160.911    -0.990
   4   1s1/2  1/2  -1   1    -430.21195209      2312160.916     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05681612      -209109.648    -0.998
   4   2s1/2  1/2  -1   2     -48.05680460       209109.716     0.998
                                                      0.068    -0.000

   4   2p3/2 -3/2  -2   9     -40.11147776       -35186.675    -0.998
   4   2p3/2 -1/2  -2   3     -40.11147473       -11729.034    -0.333
   4   2p1/2 -1/2   1   5     -40.74506761       -61883.224     0.332
   4   2p3/2  1/2  -2   2     -40.11147170        11728.753     0.333
   4   2p1/2  1/2   1   2     -40.74507057        61883.495    -0.332
   4   2p3/2  3/2  -2   2     -40.11146868        35186.686     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49568208       -29946.268    -1.000
   4   3s1/2  1/2  -1   3      -4.49565983        29946.182     1.000
                                                     -0.085     0.000

   4   3p3/2 -3/2  -2  14      -2.38834557        -4286.123    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833897        -1429.016    -0.333
   4   3p1/2 -1/2   1   5      -2.46507815        -7564.877     0.333
   4   3p3/2  1/2  -2   3      -2.38833237         1428.393     0.333
   4   3p1/2  1/2   1   3      -2.46508486         7565.521    -0.333
   4   3p3/2  3/2  -2   3      -2.38832578         4286.104     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: -0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39748064      -345273.235    -0.997
   5   1s1/2  1/2  -1   2    -109.39748243       345273.233     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.75810032       -23343.663    -1.000
   5   2s1/2  1/2  -1   2      -6.75810234        23343.662     1.000
                                                     -0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.96894039        -3545.445    -1.000
   5   2p3/2 -1/2  -2   4      -3.96894123        -1181.738    -0.333
   5   2p1/2 -1/2   1   5      -4.00127975        -6007.893     0.333
   5   2p3/2  1/2  -2   2      -3.96894206         1181.891     0.333
   5   2p1/2  1/2   1   2      -4.00127891         6007.741    -0.333
   5   2p3/2  3/2  -2   2      -3.96894290         3545.444     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    -355.63643120     -1761354.650    -0.992
   6   1s1/2  1/2  -1   1    -355.63643056      1761354.652     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.14801822      -154129.309    -0.999
   6   2s1/2  1/2  -1   2     -38.14803469       154129.214     0.999
                                                     -0.095     0.000

   6   2p3/2 -3/2  -2  10     -31.28076524       -25846.185    -0.998
   6   2p3/2 -1/2  -2   3     -31.28076948        -8615.175    -0.333
   6   2p1/2 -1/2   1   5     -31.70376871       -45067.794     0.332
   6   2p3/2  1/2  -2   3     -31.28077372         8615.609     0.333
   6   2p1/2  1/2   1   2     -31.70376456        45067.376    -0.332
   6   2p3/2  3/2  -2   2     -31.28077796        25846.169     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38240898       -21238.982    -1.000
   6   3s1/2  1/2  -1   3      -3.38245795        21238.995     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.64951889        -2970.476    -1.000
   6   3p3/2 -1/2  -2   3      -1.64953497         -989.325    -0.334
   6   3p1/2 -1/2   1   5      -1.69773217        -5194.960     0.334
   6   3p3/2  1/2  -2   3      -1.64955106          990.996     0.332
   6   3p1/2  1/2   1   3      -1.69771605         5193.286    -0.332
   6   3p3/2  3/2  -2   3      -1.64956716         2970.480     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.079
                                      (S)            -0.079
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000032

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04381701     -2023733.455    -0.991
   7   1s1/2  1/2  -1   1    -392.04381726      2023733.466     0.991
                                                      0.011    -0.000

   7   2s1/2 -1/2  -1   7     -42.99948548      -180157.720    -0.998
   7   2s1/2  1/2  -1   3     -42.99940155       180158.189     0.998
                                                      0.468    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350503       -30275.997    -0.998
   7   2p3/2 -1/2  -2   3     -35.60348308       -10093.082    -0.333
   7   2p1/2 -1/2   1   5     -36.12375225       -53012.335     0.332
   7   2p3/2  1/2  -2   3     -35.60346114        10090.942     0.333
   7   2p1/2  1/2   1   3     -36.12377373        53014.394    -0.332
   7   2p3/2  3/2  -2   2     -35.60343920        30276.076     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94447688       -25400.930    -1.000
   7   3s1/2  1/2  -1   3      -3.94425920        25400.772     1.000
                                                     -0.158     0.000

   7   3p3/2 -3/2  -2  14      -2.02626321        -3602.377    -1.000
   7   3p3/2 -1/2  -2   4      -2.02619215        -1204.305    -0.330
   7   3p1/2 -1/2   1   5      -2.08761587        -6323.903     0.330
   7   3p3/2  1/2  -2   3      -2.02612126         1197.302     0.336
   7   3p1/2  1/2   1   3      -2.08768700         6330.942    -0.336
   7   3p3/2  3/2  -2   3      -2.02605053         3602.340     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.320
                                      (S)             0.322
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21195223     -2312160.911    -0.990
   8   1s1/2  1/2  -1   1    -430.21195203      2312160.916     0.990
                                                      0.005    -0.000

   8   2s1/2 -1/2  -1   7     -48.05681605      -209109.648    -0.998
   8   2s1/2  1/2  -1   2     -48.05680454       209109.716     0.998
                                                      0.068    -0.000

   8   2p3/2 -3/2  -2   9     -40.11147769       -35186.675    -0.998
   8   2p3/2 -1/2  -2   3     -40.11147467       -11729.034    -0.333
   8   2p1/2 -1/2   1   5     -40.74506755       -61883.224     0.332
   8   2p3/2  1/2  -2   2     -40.11147164        11728.753     0.333
   8   2p1/2  1/2   1   2     -40.74507050        61883.495    -0.332
   8   2p3/2  3/2  -2   2     -40.11146861        35186.686     0.998
                                                     -0.000    -0.000

   8   3s1/2 -1/2  -1  11      -4.49568203       -29946.268    -1.000
   8   3s1/2  1/2  -1   3      -4.49565978        29946.182     1.000
                                                     -0.085     0.000

   8   3p3/2 -3/2  -2  14      -2.38834552        -4286.123    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833892        -1429.016    -0.333
   8   3p1/2 -1/2   1   5      -2.46507810        -7564.877     0.333
   8   3p3/2  1/2  -2   3      -2.38833233         1428.393     0.333
   8   3p1/2  1/2   1   3      -2.46508482         7565.520    -0.333
   8   3p3/2  3/2  -2   3      -2.38832573         4286.104     1.000
                                                      0.000    -0.000

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


          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       -0.0319076810
                  INT       -0.0319076810     RAT   1.0000000000
 IT   1  spin     DNS        0.0000010349
                  INT        0.0000010349     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001364
                  INT       -0.0000001364     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407172582
                  INT       -0.0407172582     RAT   1.0000000000
 IT   2  spin     DNS        0.0000074743
                  INT        0.0000074743     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000004967
                  INT        0.0000004967     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225175225
                  INT       -0.0225175225     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000419054
                  INT       -0.0000419054     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000038028
                  INT        0.0000038028     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011948590
                  INT       -0.0011948590     RAT   1.0000000000
 IT   4  spin     DNS        0.0000180117
                  INT        0.0000180117     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000013574
                  INT        0.0000013574     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319076810
                  INT       -0.0319076810     RAT   1.0000000000
 IT   5  spin     DNS        0.0000010349
                  INT        0.0000010349     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001364
                  INT       -0.0000001364     RAT   0.9999999998
 IT   6  charge   DNS       -0.0407172573
                  INT       -0.0407172573     RAT   1.0000000000
 IT   6  spin     DNS        0.0000074743
                  INT        0.0000074743     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004967
                  INT        0.0000004967     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225175281
                  INT       -0.0225175281     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000419055
                  INT       -0.0000419055     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000038028
                  INT        0.0000038028     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011948964
                  INT       -0.0011948964     RAT   1.0000000000
 IT   8  spin     DNS        0.0000180115
                  INT        0.0000180115     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000013574
                  INT        0.0000013574     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000070472
 <SCF>:     TOTDOSEF    33.7957781158  TOTDOSEFX   33.7957781158

 <CHRDNS>:  TOTNOS       9.0000070472  DQ           0.0000070472
 <CHRDNS>:  TOTDOS      33.7957781158  TOTDOSX     33.7957781158


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000705 els.
 E_F CORRECTION     -0.00000021
 NEW FERMI ENERGY    0.69782408


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.00
  p    1.7483   1.5396    0.0005   0.0000  -0.00001  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00003 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0007   0.0000   0.00003 -0.00000     0.05 v+c    0.05
 E_band         1.28062962 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.09 s     -0.08
  p    2.6960   0.6912    0.0009  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8598   2.5961    0.0037   0.0004   0.00008 -0.00000    -0.00 cor   -0.08
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2027   3.9139    0.0047   0.0004   0.00008 -0.00000     0.09 v+c    0.02
 E_band         2.18727698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0001  -0.0000  -0.00000  0.00000    -0.17 s      0.32
  p    2.5615   0.7541    0.0010  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5877    0.0050  -0.0020  -0.00051  0.00005     0.02 cor    0.32
  f    0.3978   0.0641    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0061  -0.0022  -0.00051  0.00005    -0.15 v+c    0.17
 E_band         2.83503967 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.01
  p    2.5278   0.7902    0.0009  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3105   4.6044    0.0022   0.0001  -0.00002  0.00001     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4523   6.0875    0.0032   0.0001  -0.00002  0.00001     0.08 v+c    0.07
 E_band         3.48108991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.00
  p    1.7483   1.5396    0.0005   0.0000  -0.00001  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00003 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0007   0.0000   0.00003 -0.00000     0.05 v+c    0.05
 E_band         1.28062962 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.09 s     -0.08
  p    2.6960   0.6912    0.0009  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8598   2.5961    0.0037   0.0004   0.00008 -0.00000    -0.00 cor   -0.08
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2027   3.9139    0.0047   0.0004   0.00008 -0.00000     0.09 v+c    0.02
 E_band         2.18727703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0001  -0.0000  -0.00000  0.00000    -0.17 s      0.32
  p    2.5615   0.7541    0.0010  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5877    0.0050  -0.0020  -0.00051  0.00005     0.02 cor    0.32
  f    0.3978   0.0641    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0061  -0.0022  -0.00051  0.00005    -0.15 v+c    0.17
 E_band         2.83503971 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.01
  p    2.5278   0.7902    0.0009  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3105   4.6044    0.0022   0.0001  -0.00002  0.00001     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4523   6.0875    0.0032   0.0001  -0.00002  0.00001     0.08 v+c    0.07
 E_band         3.48108915 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7958   9.0000            -0.0008            0.00003
 E_band         4.89201792 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991637821807311     
 <SCF>:   QEL    21.913899950270562     
 <SCF>:   QEL    23.006915248706786     
 <SCF>:   QEL    24.087547540587341     
 <SCF>:   QEL    12.991637842573484     
 <SCF>:   QEL    21.913900042245217     
 <SCF>:   QEL    23.006915356862617     
 <SCF>:   QEL    24.087546196946697     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692   0.00000    1   0.00000  -0.00000
       4   721  24  24.08755   0.08755  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836   0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08755   0.08755  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29809732

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.1668D-04     B =  4.4976D-05
     rms-error for type  2:  V =  4.5598D-05     B =  9.6018D-05
     rms-error for type  3:  V =  6.4423D-05     B =  2.7257D-04
     rms-error for type  4:  V =  9.3973D-05     B =  1.1468D-04
     rms-error for type  5:  V =  1.1649D-04     B =  4.4976D-05
     rms-error for type  6:  V =  4.5939D-05     B =  9.6018D-05
     rms-error for type  7:  V =  6.1584D-05     B =  2.7257D-04
     rms-error for type  8:  V =  8.3315D-05     B =  1.1468D-04
     iter.  43     average:  V =  1.1668D-04     B =  2.7257D-04

     execution time for last iteration        11.105 sec


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


 *******************************************************************************
  43 ERR 0.117E-03 0.273E-03 EF  0.69782 -0.00000 D  33.796 M  -0.0008   0.0000
     ETOT      -3090.29809732    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397484     2     2    core     -
          Al     1  13   2  s  1/2      -6.758101     2     4    core     -
          Al     1  13   2  p  1/2      -4.001279
          Al     1  13   2  p  3/2      -3.968942     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636434     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148029     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703769
          Ti     2  22   2  p  3/2     -31.280774     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382434     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697725
          Ti     2  22   3  p  3/2      -1.649543     6    18    core     -

          V      3  23   1  s  1/2    -392.043820     2     2    core     -
          V      3  23   2  s  1/2     -42.999446     2     4    core     -
          V      3  23   2  p  1/2     -36.123765
          V      3  23   2  p  3/2     -35.603474     6    10    core     -
          V      3  23   3  s  1/2      -3.944368     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211958     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056815     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745074
          Cr     4  24   2  p  3/2     -40.111478     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465082
          Cr     4  24   3  p  3/2      -2.388336     6    18    core     -

          Al     5  13   1  s  1/2    -109.397484     2     2    core     -
          Al     5  13   2  s  1/2      -6.758101     2     4    core     -
          Al     5  13   2  p  1/2      -4.001279
          Al     5  13   2  p  3/2      -3.968942     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636434     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148029     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703769
          Ti     6  22   2  p  3/2     -31.280774     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382434     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697725
          Ti     6  22   3  p  3/2      -1.649543     6    18    core     -

          V      7  23   1  s  1/2    -392.043820     2     2    core     -
          V      7  23   2  s  1/2     -42.999446     2     4    core     -
          V      7  23   2  p  1/2     -36.123765
          V      7  23   2  p  3/2     -35.603474     6    10    core     -
          V      7  23   3  s  1/2      -3.944368     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211958     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056815     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745074
          Cr     8  24   2  p  3/2     -40.111478     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465082
          Cr     8  24   3  p  3/2      -2.388336     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39748297      -345273.238    -0.997
   1   1s1/2  1/2  -1   2    -109.39748471       345273.236     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75810017       -23343.663    -1.000
   1   2s1/2  1/2  -1   2      -6.75810214        23343.662     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96894032        -3545.445    -1.000
   1   2p3/2 -1/2  -2   4      -3.96894113        -1181.741    -0.333
   1   2p1/2 -1/2   1   5      -4.00127963        -6007.892     0.333
   1   2p3/2  1/2  -2   2      -3.96894194         1181.889     0.333
   1   2p1/2  1/2   1   2      -4.00127882         6007.743    -0.333
   1   2p3/2  3/2  -2   2      -3.96894276         3545.445     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    -355.63643473     -1761354.651    -0.992
   2   1s1/2  1/2  -1   1    -355.63643410      1761354.653     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14802092      -154129.311    -0.999
   2   2s1/2  1/2  -1   2     -38.14803700       154129.219     0.999
                                                     -0.092     0.000

   2   2p3/2 -3/2  -2  10     -31.28076802       -25846.186    -0.998
   2   2p3/2 -1/2  -2   3     -31.28077216        -8615.181    -0.333
   2   2p1/2 -1/2   1   5     -31.70377131       -45067.790     0.332
   2   2p3/2  1/2  -2   3     -31.28077631         8615.605     0.333
   2   2p1/2  1/2   1   2     -31.70376726        45067.382    -0.332
   2   2p3/2  3/2  -2   2     -31.28078045        25846.170     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38241007       -21238.984    -1.000
   2   3s1/2  1/2  -1   3      -3.38245789        21238.998     1.000
                                                      0.013    -0.000

   2   3p3/2 -3/2  -2  14      -1.64951990        -2970.477    -1.000
   2   3p3/2 -1/2  -2   3      -1.64953560         -989.345    -0.334
   2   3p1/2 -1/2   1   5      -1.69773243        -5194.942     0.334
   2   3p3/2  1/2  -2   3      -1.64955131          990.977     0.332
   2   3p1/2  1/2   1   3      -1.69771669         5193.306    -0.332
   2   3p3/2  3/2  -2   3      -1.64956704         2970.481     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.077
                                      (S)            -0.077
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000032

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04381967     -2023733.456    -0.991
   3   1s1/2  1/2  -1   1    -392.04381991      2023733.467     0.991
                                                      0.011    -0.000

   3   2s1/2 -1/2  -1   7     -42.99948695      -180157.727    -0.998
   3   2s1/2  1/2  -1   3     -42.99940448       180158.187     0.998
                                                      0.460    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350674       -30275.998    -0.998
   3   2p3/2 -1/2  -2   3     -35.60348517       -10093.064    -0.333
   3   2p1/2 -1/2   1   5     -36.12375472       -53012.353     0.332
   3   2p3/2  1/2  -2   3     -35.60346361        10090.961     0.333
   3   2p1/2  1/2   1   3     -36.12377583        53014.377    -0.332
   3   2p3/2  3/2  -2   2     -35.60344205        30276.076     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94447538       -25400.931    -1.000
   3   3s1/2  1/2  -1   3      -3.94426147        25400.776     1.000
                                                     -0.155     0.000

   3   3p3/2 -3/2  -2  14      -2.02626170        -3602.377    -1.000
   3   3p3/2 -1/2  -2   4      -2.02619188        -1204.244    -0.330
   3   3p1/2 -1/2   1   5      -2.08761682        -6323.965     0.330
   3   3p3/2  1/2  -2   3      -2.02612221         1197.362     0.336
   3   3p1/2  1/2   1   3      -2.08768671         6330.882    -0.336
   3   3p3/2  3/2  -2   3      -2.02605270         3602.341     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.315
                                      (S)             0.316
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000058

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21195767     -2312160.911    -0.990
   4   1s1/2  1/2  -1   1    -430.21195748      2312160.916     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05682012      -209109.656    -0.998
   4   2s1/2  1/2  -1   2     -48.05680914       209109.721     0.998
                                                      0.065    -0.000

   4   2p3/2 -3/2  -2   9     -40.11148204       -35186.677    -0.998
   4   2p3/2 -1/2  -2   3     -40.11147916       -11729.028    -0.333
   4   2p1/2 -1/2   1   5     -40.74507220       -61883.232     0.332
   4   2p3/2  1/2  -2   2     -40.11147627        11728.760     0.333
   4   2p1/2  1/2   1   2     -40.74507502        61883.490    -0.332
   4   2p3/2  3/2  -2   2     -40.11147339        35186.687     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49568188       -29946.271    -1.000
   4   3s1/2  1/2  -1   3      -4.49566072        29946.189     1.000
                                                     -0.082     0.000

   4   3p3/2 -3/2  -2  14      -2.38834534        -4286.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833908        -1429.001    -0.333
   4   3p1/2 -1/2   1   5      -2.46507861        -7564.895     0.333
   4   3p3/2  1/2  -2   3      -2.38833281         1428.409     0.333
   4   3p1/2  1/2   1   3      -2.46508499         7565.506    -0.333
   4   3p3/2  3/2  -2   3      -2.38832655         4286.105     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: -0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39748297      -345273.238    -0.997
   5   1s1/2  1/2  -1   2    -109.39748471       345273.236     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.75810018       -23343.663    -1.000
   5   2s1/2  1/2  -1   2      -6.75810214        23343.662     1.000
                                                     -0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.96894033        -3545.445    -1.000
   5   2p3/2 -1/2  -2   4      -3.96894114        -1181.741    -0.333
   5   2p1/2 -1/2   1   5      -4.00127963        -6007.892     0.333
   5   2p3/2  1/2  -2   2      -3.96894195         1181.889     0.333
   5   2p1/2  1/2   1   2      -4.00127882         6007.743    -0.333
   5   2p3/2  3/2  -2   2      -3.96894276         3545.445     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    -355.63643473     -1761354.651    -0.992
   6   1s1/2  1/2  -1   1    -355.63643411      1761354.653     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.14802092      -154129.311    -0.999
   6   2s1/2  1/2  -1   2     -38.14803701       154129.219     0.999
                                                     -0.092     0.000

   6   2p3/2 -3/2  -2  10     -31.28076803       -25846.186    -0.998
   6   2p3/2 -1/2  -2   3     -31.28077217        -8615.181    -0.333
   6   2p1/2 -1/2   1   5     -31.70377132       -45067.790     0.332
   6   2p3/2  1/2  -2   3     -31.28077631         8615.605     0.333
   6   2p1/2  1/2   1   2     -31.70376726        45067.382    -0.332
   6   2p3/2  3/2  -2   2     -31.28078045        25846.170     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38241008       -21238.984    -1.000
   6   3s1/2  1/2  -1   3      -3.38245790        21238.998     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  14      -1.64951990        -2970.477    -1.000
   6   3p3/2 -1/2  -2   3      -1.64953561         -989.345    -0.334
   6   3p1/2 -1/2   1   5      -1.69773244        -5194.942     0.334
   6   3p3/2  1/2  -2   3      -1.64955132          990.977     0.332
   6   3p1/2  1/2   1   3      -1.69771670         5193.306    -0.332
   6   3p3/2  3/2  -2   3      -1.64956704         2970.481     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: -0.00000032

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04381967     -2023733.456    -0.991
   7   1s1/2  1/2  -1   1    -392.04381992      2023733.467     0.991
                                                      0.011    -0.000

   7   2s1/2 -1/2  -1   7     -42.99948696      -180157.727    -0.998
   7   2s1/2  1/2  -1   3     -42.99940449       180158.187     0.998
                                                      0.460    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350675       -30275.998    -0.998
   7   2p3/2 -1/2  -2   3     -35.60348518       -10093.064    -0.333
   7   2p1/2 -1/2   1   5     -36.12375473       -53012.353     0.332
   7   2p3/2  1/2  -2   3     -35.60346362        10090.961     0.333
   7   2p1/2  1/2   1   3     -36.12377583        53014.377    -0.332
   7   2p3/2  3/2  -2   2     -35.60344205        30276.076     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94447539       -25400.931    -1.000
   7   3s1/2  1/2  -1   3      -3.94426148        25400.776     1.000
                                                     -0.155     0.000

   7   3p3/2 -3/2  -2  14      -2.02626171        -3602.377    -1.000
   7   3p3/2 -1/2  -2   4      -2.02619188        -1204.244    -0.330
   7   3p1/2 -1/2   1   5      -2.08761683        -6323.965     0.330
   7   3p3/2  1/2  -2   3      -2.02612221         1197.362     0.336
   7   3p1/2  1/2   1   3      -2.08768672         6330.883    -0.336
   7   3p3/2  3/2  -2   3      -2.02605270         3602.341     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.315
                                      (S)             0.316
  *********************************************************


          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    -430.21195763     -2312160.911    -0.990
   8   1s1/2  1/2  -1   1    -430.21195744      2312160.916     0.990
                                                      0.005    -0.000

   8   2s1/2 -1/2  -1   7     -48.05682008      -209109.656    -0.998
   8   2s1/2  1/2  -1   2     -48.05680910       209109.721     0.998
                                                      0.065    -0.000

   8   2p3/2 -3/2  -2   9     -40.11148200       -35186.677    -0.998
   8   2p3/2 -1/2  -2   3     -40.11147912       -11729.028    -0.333
   8   2p1/2 -1/2   1   5     -40.74507216       -61883.232     0.332
   8   2p3/2  1/2  -2   2     -40.11147623        11728.760     0.333
   8   2p1/2  1/2   1   2     -40.74507498        61883.490    -0.332
   8   2p3/2  3/2  -2   2     -40.11147335        35186.687     0.998
                                                     -0.000    -0.000

   8   3s1/2 -1/2  -1  11      -4.49568185       -29946.271    -1.000
   8   3s1/2  1/2  -1   3      -4.49566069        29946.189     1.000
                                                     -0.082     0.000

   8   3p3/2 -3/2  -2  14      -2.38834531        -4286.123    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833905        -1429.001    -0.333
   8   3p1/2 -1/2   1   5      -2.46507858        -7564.895     0.333
   8   3p3/2  1/2  -2   3      -2.38833278         1428.409     0.333
   8   3p1/2  1/2   1   3      -2.46508496         7565.506    -0.333
   8   3p3/2  3/2  -2   3      -2.38832652         4286.105     1.000
                                                      0.000    -0.000

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


          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       -0.0319076697
                  INT       -0.0319076697     RAT   1.0000000000
 IT   1  spin     DNS        0.0000010109
                  INT        0.0000010109     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001341
                  INT       -0.0000001341     RAT   0.9999999999
 IT   2  charge   DNS       -0.0407172878
                  INT       -0.0407172878     RAT   1.0000000000
 IT   2  spin     DNS        0.0000072544
                  INT        0.0000072544     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000004875
                  INT        0.0000004875     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225175197
                  INT       -0.0225175197     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000412406
                  INT       -0.0000412406     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000037339
                  INT        0.0000037339     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011948645
                  INT       -0.0011948645     RAT   1.0000000000
 IT   4  spin     DNS        0.0000177647
                  INT        0.0000177647     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000013284
                  INT        0.0000013284     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319076696
                  INT       -0.0319076696     RAT   1.0000000000
 IT   5  spin     DNS        0.0000010109
                  INT        0.0000010109     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001341
                  INT       -0.0000001341     RAT   0.9999999998
 IT   6  charge   DNS       -0.0407172873
                  INT       -0.0407172873     RAT   1.0000000000
 IT   6  spin     DNS        0.0000072544
                  INT        0.0000072544     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004875
                  INT        0.0000004875     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225175232
                  INT       -0.0225175232     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000412407
                  INT       -0.0000412407     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000037339
                  INT        0.0000037339     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011948881
                  INT       -0.0011948881     RAT   1.0000000000
 IT   8  spin     DNS        0.0000177645
                  INT        0.0000177645     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000013284
                  INT        0.0000013284     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000048512
 <SCF>:     TOTDOSEF    33.7958152463  TOTDOSEFX   33.7958152463

 <CHRDNS>:  TOTNOS       9.0000048512  DQ           0.0000048512
 <CHRDNS>:  TOTDOS      33.7958152463  TOTDOSX     33.7958152463


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000485 els.
 E_F CORRECTION     -0.00000014
 NEW FERMI ENERGY    0.69782394


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.00
  p    1.7483   1.5396    0.0005   0.0000  -0.00001  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00003 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0007   0.0000   0.00002 -0.00000     0.05 v+c    0.05
 E_band         1.28062923 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.09 s     -0.08
  p    2.6960   0.6912    0.0008  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8598   2.5961    0.0037   0.0004   0.00008 -0.00000    -0.00 cor   -0.08
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2028   3.9139    0.0047   0.0004   0.00008 -0.00000     0.09 v+c    0.02
 E_band         2.18727682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0001  -0.0000  -0.00000  0.00000    -0.17 s      0.32
  p    2.5615   0.7541    0.0010  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5877    0.0049  -0.0020  -0.00050  0.00005     0.02 cor    0.31
  f    0.3978   0.0641    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0060  -0.0021  -0.00051  0.00005    -0.14 v+c    0.17
 E_band         2.83503960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.01
  p    2.5278   0.7902    0.0009  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3105   4.6044    0.0022   0.0001  -0.00001  0.00001     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4523   6.0875    0.0031   0.0001  -0.00001  0.00001     0.08 v+c    0.06
 E_band         3.48108867 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.00
  p    1.7483   1.5396    0.0005   0.0000  -0.00001  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00003 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0007   0.0000   0.00002 -0.00000     0.05 v+c    0.05
 E_band         1.28062923 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.09 s     -0.08
  p    2.6960   0.6912    0.0008  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8598   2.5961    0.0037   0.0004   0.00008 -0.00000    -0.00 cor   -0.08
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2028   3.9139    0.0047   0.0004   0.00008 -0.00000     0.09 v+c    0.02
 E_band         2.18727685 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0001  -0.0000  -0.00000  0.00000    -0.17 s      0.32
  p    2.5615   0.7541    0.0010  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5877    0.0049  -0.0020  -0.00050  0.00005     0.02 cor    0.31
  f    0.3978   0.0641    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0060  -0.0021  -0.00051  0.00005    -0.14 v+c    0.17
 E_band         2.83503963 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.01
  p    2.5278   0.7902    0.0009  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3105   4.6044    0.0022   0.0001  -0.00001  0.00001     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4523   6.0875    0.0031   0.0001  -0.00001  0.00001     0.08 v+c    0.06
 E_band         3.48108819 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7958   9.0000            -0.0008            0.00003
 E_band         4.89201705 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991637765452149     
 <SCF>:   QEL    21.913900313061340     
 <SCF>:   QEL    23.006916016258455     
 <SCF>:   QEL    24.087546259113441     
 <SCF>:   QEL    12.991637778571539     
 <SCF>:   QEL    21.913900371047792     
 <SCF>:   QEL    23.006916084200061     
 <SCF>:   QEL    24.087545412295221     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610   0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08755   0.08755   0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08755   0.08755   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809732

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.1161D-04     B =  4.3535D-05
     rms-error for type  2:  V =  4.4650D-05     B =  9.4153D-05
     rms-error for type  3:  V =  5.6782D-05     B =  2.6747D-04
     rms-error for type  4:  V =  8.1535D-05     B =  1.0994D-04
     rms-error for type  5:  V =  1.1147D-04     B =  4.3535D-05
     rms-error for type  6:  V =  4.5107D-05     B =  9.4153D-05
     rms-error for type  7:  V =  5.5257D-05     B =  2.6747D-04
     rms-error for type  8:  V =  7.5298D-05     B =  1.0994D-04
     iter.  44     average:  V =  1.1161D-04     B =  2.6747D-04

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  44 ERR 0.112E-03 0.267E-03 EF  0.69782 -0.00000 D  33.796 M  -0.0008   0.0000
     ETOT      -3090.29809732    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397512     2     2    core     -
          Al     1  13   2  s  1/2      -6.758099     2     4    core     -
          Al     1  13   2  p  1/2      -4.001278
          Al     1  13   2  p  3/2      -3.968940     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636476     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703801
          Ti     2  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382440     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697729
          Ti     2  22   3  p  3/2      -1.649548     6    18    core     -

          V      3  23   1  s  1/2    -392.043851     2     2    core     -
          V      3  23   2  s  1/2     -42.999471     2     4    core     -
          V      3  23   2  p  1/2     -36.123792
          V      3  23   2  p  3/2     -35.603501     6    10    core     -
          V      3  23   3  s  1/2      -3.944372     2    12    core     -
          V      3  23   3  p  1/2      -2.087655
          V      3  23   3  p  3/2      -2.026160     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212022     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056866     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745128
          Cr     4  24   2  p  3/2     -40.111532     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465085
          Cr     4  24   3  p  3/2      -2.388339     6    18    core     -

          Al     5  13   1  s  1/2    -109.397512     2     2    core     -
          Al     5  13   2  s  1/2      -6.758099     2     4    core     -
          Al     5  13   2  p  1/2      -4.001278
          Al     5  13   2  p  3/2      -3.968940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636476     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703801
          Ti     6  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382440     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697729
          Ti     6  22   3  p  3/2      -1.649548     6    18    core     -

          V      7  23   1  s  1/2    -392.043851     2     2    core     -
          V      7  23   2  s  1/2     -42.999471     2     4    core     -
          V      7  23   2  p  1/2     -36.123792
          V      7  23   2  p  3/2     -35.603501     6    10    core     -
          V      7  23   3  s  1/2      -3.944372     2    12    core     -
          V      7  23   3  p  1/2      -2.087655
          V      7  23   3  p  3/2      -2.026160     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212022     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056866     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745128
          Cr     8  24   2  p  3/2     -40.111531     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495675     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465085
          Cr     8  24   3  p  3/2      -2.388339     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39751182      -345273.280    -0.997
   1   1s1/2  1/2  -1   2    -109.39751292       345273.279     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75809842       -23343.666    -1.000
   1   2s1/2  1/2  -1   2      -6.75809966        23343.665     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96893951        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96894003        -1181.769    -0.333
   1   2p1/2 -1/2   1   5      -4.00127825        -6007.868     0.333
   1   2p3/2  1/2  -2   2      -3.96894054         1181.863     0.333
   1   2p1/2  1/2   1   2      -4.00127774         6007.775    -0.333
   1   2p3/2  3/2  -2   2      -3.96894105         3545.447     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    -355.63647654     -1761354.666    -0.992
   2   1s1/2  1/2  -1   1    -355.63647612      1761354.667     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805296      -154129.337    -0.999
   2   2s1/2  1/2  -1   2     -38.14806411       154129.273     0.999
                                                     -0.064     0.000

   2   2p3/2 -3/2  -2  10     -31.28080114       -25846.191    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080401        -8615.248    -0.333
   2   2p1/2 -1/2   1   5     -31.70380204       -45067.741     0.332
   2   2p3/2  1/2  -2   2     -31.28080688         8615.542     0.333
   2   2p1/2  1/2   1   2     -31.70379923        45067.458    -0.332
   2   2p3/2  3/2  -2   2     -31.28080976        25846.180     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38242308       -21239.019    -1.000
   2   3s1/2  1/2  -1   3      -3.38245625        21239.028     1.000
                                                      0.009    -0.000

   2   3p3/2 -3/2  -2  14      -1.64953193        -2970.484    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954283         -989.596    -0.334
   2   3p1/2 -1/2   1   5      -1.69773495        -5194.704     0.334
   2   3p3/2  1/2  -2   3      -1.64955373          990.729     0.333
   2   3p1/2  1/2   1   3      -1.69772403         5193.569    -0.332
   2   3p3/2  3/2  -2   3      -1.64956464         2970.487     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.053
                                      (S)            -0.054
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000022

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04385058     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04385078      2023733.471     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99950330      -180157.810    -0.998
   3   2s1/2  1/2  -1   2     -42.99943950       180158.166     0.998
                                                      0.356    -0.000

   3   2p3/2 -3/2  -2   9     -35.60352602       -30276.012    -0.998
   3   2p3/2 -1/2  -2   4     -35.60350934       -10092.827    -0.333
   3   2p1/2 -1/2   1   5     -36.12378380       -53012.591     0.332
   3   2p3/2  1/2  -2   3     -35.60349266        10091.201     0.333
   3   2p1/2  1/2   1   3     -36.12380013        53014.157    -0.332
   3   2p3/2  3/2  -2   2     -35.60347598        30276.072     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94445508       -25400.944    -1.000
   3   3s1/2  1/2  -1   3      -3.94428952        25400.824     1.000
                                                     -0.120     0.000

   3   3p3/2 -3/2  -2  14      -2.02624135        -3602.379    -1.000
   3   3p3/2 -1/2  -2   4      -2.02618733        -1203.462    -0.331
   3   3p1/2 -1/2   1   5      -2.08762803        -6324.765     0.331
   3   3p3/2  1/2  -2   3      -2.02613341         1198.135     0.336
   3   3p1/2  1/2   1   3      -2.08768213         6330.118    -0.335
   3   3p3/2  3/2  -2   3      -2.02607959         3602.351     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.244
                                      (S)             0.245
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000045

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21202182     -2312160.912    -0.990
   4   1s1/2  1/2  -1   1    -430.21202171      2312160.914     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05686785      -209109.753    -0.998
   4   2s1/2  1/2  -1   2     -48.05686371       209109.777     0.998
                                                      0.025    -0.000

   4   2p3/2 -3/2  -2   9     -40.11153326       -35186.693    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153216       -11728.949    -0.333
   4   2p1/2 -1/2   1   5     -40.74512721       -61883.334     0.332
   4   2p3/2  1/2  -2   7     -40.11153106        11728.847     0.333
   4   2p1/2  1/2   1   2     -40.74512828        61883.432    -0.332
   4   2p3/2  3/2  -2   2     -40.11152997        35186.697     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49567854       -29946.312    -1.000
   4   3s1/2  1/2  -1   3      -4.49567130        29946.274     1.000
                                                     -0.039     0.000

   4   3p3/2 -3/2  -2  14      -2.38834182        -4286.131    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833978        -1428.806    -0.333
   4   3p1/2 -1/2   1   5      -2.46508378        -7565.121     0.333
   4   3p3/2  1/2  -2   2      -2.38833774         1428.612     0.333
   4   3p1/2  1/2   1   2      -2.46508588         7565.323    -0.333
   4   3p3/2  3/2  -2   2      -2.38833569         4286.122     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.011
                                      (S)            -0.011
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39751183      -345273.280    -0.997
   5   1s1/2  1/2  -1   2    -109.39751293       345273.279     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.75809843       -23343.666    -1.000
   5   2s1/2  1/2  -1   2      -6.75809967        23343.665     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.96893952        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96894003        -1181.769    -0.333
   5   2p1/2 -1/2   1   5      -4.00127826        -6007.868     0.333
   5   2p3/2  1/2  -2   2      -3.96894055         1181.863     0.333
   5   2p1/2  1/2   1   2      -4.00127775         6007.775    -0.333
   5   2p3/2  3/2  -2   2      -3.96894106         3545.447     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    -355.63647656     -1761354.666    -0.992
   6   1s1/2  1/2  -1   1    -355.63647613      1761354.667     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805298      -154129.337    -0.999
   6   2s1/2  1/2  -1   2     -38.14806413       154129.273     0.999
                                                     -0.064     0.000

   6   2p3/2 -3/2  -2  10     -31.28080115       -25846.191    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080403        -8615.248    -0.333
   6   2p1/2 -1/2   1   5     -31.70380205       -45067.741     0.332
   6   2p3/2  1/2  -2   2     -31.28080690         8615.542     0.333
   6   2p1/2  1/2   1   2     -31.70379924        45067.458    -0.332
   6   2p3/2  3/2  -2   2     -31.28080977        25846.180     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38242310       -21239.019    -1.000
   6   3s1/2  1/2  -1   3      -3.38245626        21239.028     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.64953194        -2970.484    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954284         -989.596    -0.334
   6   3p1/2 -1/2   1   5      -1.69773496        -5194.704     0.334
   6   3p3/2  1/2  -2   3      -1.64955375          990.729     0.333
   6   3p1/2  1/2   1   3      -1.69772404         5193.569    -0.332
   6   3p3/2  3/2  -2   3      -1.64956466         2970.487     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.053
                                      (S)            -0.054
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000022

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04385059     -2023733.462    -0.991
   7   1s1/2  1/2  -1   1    -392.04385080      2023733.471     0.991
                                                      0.008    -0.000

   7   2s1/2 -1/2  -1   7     -42.99950331      -180157.810    -0.998
   7   2s1/2  1/2  -1   2     -42.99943952       180158.166     0.998
                                                      0.356    -0.000

   7   2p3/2 -3/2  -2   9     -35.60352604       -30276.012    -0.998
   7   2p3/2 -1/2  -2   4     -35.60350935       -10092.827    -0.333
   7   2p1/2 -1/2   1   5     -36.12378382       -53012.591     0.332
   7   2p3/2  1/2  -2   3     -35.60349267        10091.201     0.333
   7   2p1/2  1/2   1   3     -36.12380015        53014.157    -0.332
   7   2p3/2  3/2  -2   2     -35.60347600        30276.072     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94445509       -25400.944    -1.000
   7   3s1/2  1/2  -1   3      -3.94428954        25400.824     1.000
                                                     -0.120     0.000

   7   3p3/2 -3/2  -2  14      -2.02624136        -3602.379    -1.000
   7   3p3/2 -1/2  -2   4      -2.02618735        -1203.462    -0.331
   7   3p1/2 -1/2   1   5      -2.08762805        -6324.765     0.331
   7   3p3/2  1/2  -2   3      -2.02613343         1198.135     0.336
   7   3p1/2  1/2   1   3      -2.08768214         6330.118    -0.335
   7   3p3/2  3/2  -2   3      -2.02607960         3602.351     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.244
                                      (S)             0.245
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000045

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21202170     -2312160.912    -0.990
   8   1s1/2  1/2  -1   1    -430.21202159      2312160.914     0.990
                                                      0.002    -0.000

   8   2s1/2 -1/2  -1   7     -48.05686774      -209109.753    -0.998
   8   2s1/2  1/2  -1   2     -48.05686360       209109.777     0.998
                                                      0.025    -0.000

   8   2p3/2 -3/2  -2   9     -40.11153314       -35186.693    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153204       -11728.949    -0.333
   8   2p1/2 -1/2   1   5     -40.74512710       -61883.334     0.332
   8   2p3/2  1/2  -2   7     -40.11153095        11728.847     0.333
   8   2p1/2  1/2   1   2     -40.74512817        61883.432    -0.332
   8   2p3/2  3/2  -2   2     -40.11152985        35186.697     0.998
                                                     -0.000    -0.000

   8   3s1/2 -1/2  -1  11      -4.49567845       -29946.312    -1.000
   8   3s1/2  1/2  -1   3      -4.49567121        29946.274     1.000
                                                     -0.039     0.000

   8   3p3/2 -3/2  -2  14      -2.38834174        -4286.131    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833969        -1428.806    -0.333
   8   3p1/2 -1/2   1   5      -2.46508370        -7565.121     0.333
   8   3p3/2  1/2  -2   2      -2.38833765         1428.612     0.333
   8   3p1/2  1/2   1   2      -2.46508579         7565.323    -0.333
   8   3p3/2  3/2  -2   2      -2.38833561         4286.122     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.011
                                      (S)            -0.011
  *********************************************************


          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       -0.0319077059
                  INT       -0.0319077059     RAT   1.0000000000
 IT   1  spin     DNS        0.0000007030
                  INT        0.0000007030     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001048
                  INT       -0.0000001048     RAT   1.0000000001
 IT   2  charge   DNS       -0.0407166666
                  INT       -0.0407166666     RAT   1.0000000000
 IT   2  spin     DNS        0.0000044545
                  INT        0.0000044545     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000003689
                  INT        0.0000003689     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225170252
                  INT       -0.0225170252     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000326986
                  INT       -0.0000326986     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000028493
                  INT        0.0000028493     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011950959
                  INT       -0.0011950959     RAT   1.0000000000
 IT   4  spin     DNS        0.0000145837
                  INT        0.0000145837     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000009574
                  INT        0.0000009574     RAT   0.9999999999
 IT   5  charge   DNS       -0.0319077058
                  INT       -0.0319077058     RAT   1.0000000000
 IT   5  spin     DNS        0.0000007030
                  INT        0.0000007030     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001048
                  INT       -0.0000001048     RAT   0.9999999998
 IT   6  charge   DNS       -0.0407166650
                  INT       -0.0407166650     RAT   1.0000000000
 IT   6  spin     DNS        0.0000044545
                  INT        0.0000044545     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003689
                  INT        0.0000003689     RAT   1.0000000001
 IT   7  charge   DNS       -0.0225170353
                  INT       -0.0225170353     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000326986
                  INT       -0.0000326986     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000028493
                  INT        0.0000028493     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011951637
                  INT       -0.0011951637     RAT   1.0000000000
 IT   8  spin     DNS        0.0000145835
                  INT        0.0000145835     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000009574
                  INT        0.0000009574     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000448231
 <SCF>:     TOTDOSEF    33.7956283112  TOTDOSEFX   33.7956283112

 <CHRDNS>:  TOTNOS       9.0000448231  DQ           0.0000448231
 <CHRDNS>:  TOTDOS      33.7956283112  TOTDOSX     33.7956283112


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00004482 els.
 E_F CORRECTION     -0.00000133
 NEW FERMI ENERGY    0.69782261


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.00
  p    1.7483   1.5396    0.0004   0.0000  -0.00000  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00002 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0005   0.0000   0.00002 -0.00000     0.04 v+c    0.03
 E_band         1.28062615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.05
  p    2.6960   0.6912    0.0006  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8598   2.5961    0.0027   0.0003   0.00007 -0.00000    -0.00 cor   -0.05
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2027   3.9139    0.0035   0.0003   0.00007 -0.00000     0.07 v+c    0.01
 E_band         2.18727655 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.13 s      0.24
  p    2.5614   0.7541    0.0008  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5611   3.5878    0.0038  -0.0016  -0.00038  0.00004     0.02 cor    0.24
  f    0.3978   0.0641    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  21.7498   5.0069    0.0047  -0.0016  -0.00038  0.00004    -0.11 v+c    0.13
 E_band         2.83503785 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.01
  p    2.5277   0.7902    0.0007  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3104   4.6044    0.0016   0.0001   0.00003  0.00001     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4522   6.0875    0.0024   0.0001   0.00003  0.00001     0.05 v+c    0.04
 E_band         3.48107797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.00
  p    1.7483   1.5396    0.0004   0.0000  -0.00000  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00002 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0005   0.0000   0.00002 -0.00000     0.04 v+c    0.03
 E_band         1.28062615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.05
  p    2.6960   0.6912    0.0006  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8598   2.5961    0.0027   0.0003   0.00007 -0.00000    -0.00 cor   -0.05
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2027   3.9139    0.0035   0.0003   0.00007 -0.00000     0.07 v+c    0.01
 E_band         2.18727663 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.13 s      0.24
  p    2.5614   0.7541    0.0008  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5611   3.5878    0.0038  -0.0016  -0.00038  0.00004     0.02 cor    0.24
  f    0.3978   0.0641    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  21.7498   5.0069    0.0047  -0.0016  -0.00038  0.00004    -0.11 v+c    0.13
 E_band         2.83503793 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.01
  p    2.5277   0.7902    0.0007  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3104   4.6044    0.0016   0.0001   0.00003  0.00001     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4522   6.0875    0.0024   0.0001   0.00003  0.00001     0.05 v+c    0.04
 E_band         3.48107659 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7956   9.0000            -0.0006            0.00002
 E_band         4.89200895 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991639397091253     
 <SCF>:   QEL    21.913905500968117     
 <SCF>:   QEL    23.006920814240399     
 <SCF>:   QEL    24.087535305515726     
 <SCF>:   QEL    12.991639434421526     
 <SCF>:   QEL    21.913905666987127     
 <SCF>:   QEL    23.006921011805197     
 <SCF>:   QEL    24.087532868970669     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91391  -0.08609  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754   0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91391  -0.08609  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692   0.00000    2  -0.00000   0.00000
       8   721  24  24.08753   0.08753  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29809730

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  4.6305D-05     B =  2.5339D-05
     rms-error for type  2:  V =  7.1150D-05     B =  7.0219D-05
     rms-error for type  3:  V =  4.5294D-05     B =  2.0229D-04
     rms-error for type  4:  V =  8.1621D-05     B =  5.0743D-05
     rms-error for type  5:  V =  4.7366D-05     B =  2.5339D-05
     rms-error for type  6:  V =  7.7904D-05     B =  7.0219D-05
     rms-error for type  7:  V =  5.1303D-05     B =  2.0229D-04
     rms-error for type  8:  V =  1.0384D-04     B =  5.0743D-05
     iter.  45     average:  V =  1.0384D-04     B =  2.0229D-04

     execution time for last iteration        11.110 sec


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


 *******************************************************************************
  45 ERR 0.104E-03 0.202E-03 EF  0.69782 -0.00000 D  33.796 M  -0.0006   0.0000
     ETOT      -3090.29809730    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397517     2     2    core     -
          Al     1  13   2  s  1/2      -6.758099     2     4    core     -
          Al     1  13   2  p  1/2      -4.001278
          Al     1  13   2  p  3/2      -3.968940     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636481     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148062     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703804
          Ti     2  22   2  p  3/2     -31.280809     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382440     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697729
          Ti     2  22   3  p  3/2      -1.649548     6    18    core     -

          V      3  23   1  s  1/2    -392.043854     2     2    core     -
          V      3  23   2  s  1/2     -42.999474     2     4    core     -
          V      3  23   2  p  1/2     -36.123795
          V      3  23   2  p  3/2     -35.603504     6    10    core     -
          V      3  23   3  s  1/2      -3.944372     2    12    core     -
          V      3  23   3  p  1/2      -2.087655
          V      3  23   3  p  3/2      -2.026160     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212029     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745134
          Cr     4  24   2  p  3/2     -40.111538     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465085
          Cr     4  24   3  p  3/2      -2.388338     6    18    core     -

          Al     5  13   1  s  1/2    -109.397517     2     2    core     -
          Al     5  13   2  s  1/2      -6.758099     2     4    core     -
          Al     5  13   2  p  1/2      -4.001278
          Al     5  13   2  p  3/2      -3.968940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636481     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148062     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703804
          Ti     6  22   2  p  3/2     -31.280809     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382440     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697729
          Ti     6  22   3  p  3/2      -1.649548     6    18    core     -

          V      7  23   1  s  1/2    -392.043854     2     2    core     -
          V      7  23   2  s  1/2     -42.999474     2     4    core     -
          V      7  23   2  p  1/2     -36.123795
          V      7  23   2  p  3/2     -35.603504     6    10    core     -
          V      7  23   3  s  1/2      -3.944372     2    12    core     -
          V      7  23   3  p  1/2      -2.087655
          V      7  23   3  p  3/2      -2.026160     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212030     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745135
          Cr     8  24   2  p  3/2     -40.111538     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495675     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465085
          Cr     8  24   3  p  3/2      -2.388339     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39751620      -345273.287    -0.997
   1   1s1/2  1/2  -1   2    -109.39751718       345273.286     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75809801       -23343.666    -1.000
   1   2s1/2  1/2  -1   2      -6.75809912        23343.665     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96893925        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893971        -1181.774    -0.333
   1   2p1/2 -1/2   1   5      -4.00127788        -6007.864     0.333
   1   2p3/2  1/2  -2   2      -3.96894016         1181.858     0.333
   1   2p1/2  1/2   1   2      -4.00127743         6007.781    -0.333
   1   2p3/2  3/2  -2   2      -3.96894062         3545.448     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    -355.63648114     -1761354.668    -0.992
   2   1s1/2  1/2  -1   1    -355.63648076      1761354.669     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805656      -154129.340    -0.999
   2   2s1/2  1/2  -1   2     -38.14806676       154129.281     0.999
                                                     -0.059     0.000

   2   2p3/2 -3/2  -2  10     -31.28080483       -25846.191    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080746        -8615.261    -0.333
   2   2p1/2 -1/2   1   5     -31.70380526       -45067.730     0.332
   2   2p3/2  1/2  -2   7     -31.28081009         8615.530     0.333
   2   2p1/2  1/2   1   2     -31.70380269        45067.471    -0.332
   2   2p3/2  3/2  -2   2     -31.28081272        25846.181     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38242453       -21239.023    -1.000
   2   3s1/2  1/2  -1   3      -3.38245488        21239.031     1.000
                                                      0.008    -0.000

   2   3p3/2 -3/2  -2  14      -1.64953328        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954325         -989.644    -0.334
   2   3p1/2 -1/2   1   5      -1.69773446        -5194.657     0.334
   2   3p3/2  1/2  -2   3      -1.64955323          990.681     0.333
   2   3p1/2  1/2   1   3      -1.69772446         5193.618    -0.333
   2   3p3/2  3/2  -2   3      -1.64956322         2970.487     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000020

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04385385     -2023733.463    -0.991
   3   1s1/2  1/2  -1   1    -392.04385404      2023733.471     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99950425      -180157.824    -0.998
   3   2s1/2  1/2  -1   2     -42.99944417       180158.159     0.998
                                                      0.335    -0.000

   3   2p3/2 -3/2  -2   9     -35.60352747       -30276.014    -0.998
   3   2p3/2 -1/2  -2   4     -35.60351176       -10092.780    -0.333
   3   2p1/2 -1/2   1   5     -36.12378720       -53012.638     0.332
   3   2p3/2  1/2  -2   3     -35.60349606        10091.248     0.333
   3   2p1/2  1/2   1   3     -36.12380258        53014.112    -0.332
   3   2p3/2  3/2  -2   2     -35.60348035        30276.071     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94445024       -25400.944    -1.000
   3   3s1/2  1/2  -1   3      -3.94429431        25400.831     1.000
                                                     -0.112     0.000

   3   3p3/2 -3/2  -2  14      -2.02623657        -3602.379    -1.000
   3   3p3/2 -1/2  -2   4      -2.02618570        -1203.306    -0.331
   3   3p1/2 -1/2   1   5      -2.08762953        -6324.923     0.331
   3   3p3/2  1/2  -2   3      -2.02613491         1198.289     0.335
   3   3p1/2  1/2   1   3      -2.08768047         6329.965    -0.335
   3   3p3/2  3/2  -2   3      -2.02608421         3602.353     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.230
                                      (S)             0.231
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000042

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21202926     -2312160.911    -0.990
   4   1s1/2  1/2  -1   1    -430.21202917      2312160.913     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05687337      -209109.766    -0.998
   4   2s1/2  1/2  -1   2     -48.05687050       209109.784     0.998
                                                      0.017    -0.000

   4   2p3/2 -3/2  -2   9     -40.11153925       -35186.695    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153848       -11728.934    -0.333
   4   2p1/2 -1/2   1   5     -40.74513389       -61883.352     0.332
   4   2p3/2  1/2  -2   2     -40.11153772        11728.863     0.333
   4   2p1/2  1/2   1   2     -40.74513464        61883.420    -0.332
   4   2p3/2  3/2  -2   2     -40.11153695        35186.698     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49567699       -29946.316    -1.000
   4   3s1/2  1/2  -1   2      -4.49567235        29946.285     1.000
                                                     -0.031     0.000

   4   3p3/2 -3/2  -2  14      -2.38834032        -4286.131    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833907        -1428.769    -0.333
   4   3p1/2 -1/2   1   5      -2.46508389        -7565.162     0.333
   4   3p3/2  1/2  -2   2      -2.38833781         1428.650     0.333
   4   3p1/2  1/2   1   2      -2.46508518         7565.287    -0.333
   4   3p3/2  3/2  -2   2      -2.38833656         4286.124     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.011
                                      (S)            -0.011
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39751618      -345273.287    -0.997
   5   1s1/2  1/2  -1   2    -109.39751716       345273.286     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.75809798       -23343.666    -1.000
   5   2s1/2  1/2  -1   2      -6.75809909        23343.665     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.96893923        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893968        -1181.774    -0.333
   5   2p1/2 -1/2   1   5      -4.00127786        -6007.864     0.333
   5   2p3/2  1/2  -2   2      -3.96894014         1181.858     0.333
   5   2p1/2  1/2   1   2      -4.00127741         6007.781    -0.333
   5   2p3/2  3/2  -2   2      -3.96894060         3545.448     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    -355.63648110     -1761354.668    -0.992
   6   1s1/2  1/2  -1   1    -355.63648072      1761354.669     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805652      -154129.340    -0.999
   6   2s1/2  1/2  -1   2     -38.14806673       154129.281     0.999
                                                     -0.059     0.000

   6   2p3/2 -3/2  -2  10     -31.28080479       -25846.191    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080742        -8615.261    -0.333
   6   2p1/2 -1/2   1   5     -31.70380522       -45067.730     0.332
   6   2p3/2  1/2  -2   7     -31.28081005         8615.530     0.333
   6   2p1/2  1/2   1   2     -31.70380265        45067.471    -0.332
   6   2p3/2  3/2  -2   2     -31.28081268        25846.181     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38242450       -21239.023    -1.000
   6   3s1/2  1/2  -1   3      -3.38245485        21239.031     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  14      -1.64953324        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954322         -989.644    -0.334
   6   3p1/2 -1/2   1   5      -1.69773443        -5194.657     0.334
   6   3p3/2  1/2  -2   3      -1.64955320          990.681     0.333
   6   3p1/2  1/2   1   3      -1.69772443         5193.618    -0.333
   6   3p3/2  3/2  -2   3      -1.64956319         2970.487     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000020

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04385380     -2023733.463    -0.991
   7   1s1/2  1/2  -1   1    -392.04385400      2023733.471     0.991
                                                      0.008    -0.000

   7   2s1/2 -1/2  -1   7     -42.99950421      -180157.824    -0.998
   7   2s1/2  1/2  -1   2     -42.99944413       180158.159     0.998
                                                      0.335    -0.000

   7   2p3/2 -3/2  -2   9     -35.60352743       -30276.014    -0.998
   7   2p3/2 -1/2  -2   4     -35.60351172       -10092.780    -0.333
   7   2p1/2 -1/2   1   5     -36.12378716       -53012.638     0.332
   7   2p3/2  1/2  -2   3     -35.60349601        10091.248     0.333
   7   2p1/2  1/2   1   3     -36.12380254        53014.112    -0.332
   7   2p3/2  3/2  -2   2     -35.60348031        30276.071     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94445020       -25400.944    -1.000
   7   3s1/2  1/2  -1   3      -3.94429427        25400.831     1.000
                                                     -0.112     0.000

   7   3p3/2 -3/2  -2  14      -2.02623653        -3602.379    -1.000
   7   3p3/2 -1/2  -2   4      -2.02618566        -1203.306    -0.331
   7   3p1/2 -1/2   1   5      -2.08762949        -6324.923     0.331
   7   3p3/2  1/2  -2   3      -2.02613487         1198.289     0.335
   7   3p1/2  1/2   1   3      -2.08768044         6329.965    -0.335
   7   3p3/2  3/2  -2   3      -2.02608417         3602.353     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.230
                                      (S)             0.231
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000042

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21202955     -2312160.911    -0.990
   8   1s1/2  1/2  -1   1    -430.21202946      2312160.913     0.990
                                                      0.002    -0.000

   8   2s1/2 -1/2  -1   7     -48.05687365      -209109.766    -0.998
   8   2s1/2  1/2  -1   2     -48.05687078       209109.784     0.998
                                                      0.017    -0.000

   8   2p3/2 -3/2  -2   9     -40.11153953       -35186.695    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153876       -11728.934    -0.333
   8   2p1/2 -1/2   1   5     -40.74513418       -61883.352     0.332
   8   2p3/2  1/2  -2   2     -40.11153800        11728.863     0.333
   8   2p1/2  1/2   1   2     -40.74513492        61883.420    -0.332
   8   2p3/2  3/2  -2   2     -40.11153723        35186.698     0.998
                                                     -0.000    -0.000

   8   3s1/2 -1/2  -1  11      -4.49567721       -29946.316    -1.000
   8   3s1/2  1/2  -1   2      -4.49567256        29946.285     1.000
                                                     -0.031     0.000

   8   3p3/2 -3/2  -2  14      -2.38834053        -4286.131    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833928        -1428.769    -0.333
   8   3p1/2 -1/2   1   5      -2.46508410        -7565.162     0.333
   8   3p3/2  1/2  -2   2      -2.38833802         1428.650     0.333
   8   3p1/2  1/2   1   2      -2.46508540         7565.288    -0.333
   8   3p3/2  3/2  -2   2      -2.38833677         4286.124     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.011
                                      (S)            -0.011
  *********************************************************


          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       -0.0319076006
                  INT       -0.0319076006     RAT   1.0000000000
 IT   1  spin     DNS        0.0000006421
                  INT        0.0000006421     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000989
                  INT       -0.0000000989     RAT   1.0000000002
 IT   2  charge   DNS       -0.0407174565
                  INT       -0.0407174565     RAT   1.0000000000
 IT   2  spin     DNS        0.0000039208
                  INT        0.0000039208     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000003448
                  INT        0.0000003448     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225174609
                  INT       -0.0225174609     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000309924
                  INT       -0.0000309924     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000026740
                  INT        0.0000026740     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011950240
                  INT       -0.0011950240     RAT   1.0000000000
 IT   4  spin     DNS        0.0000139361
                  INT        0.0000139361     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000008855
                  INT        0.0000008855     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319076008
                  INT       -0.0319076008     RAT   1.0000000000
 IT   5  spin     DNS        0.0000006421
                  INT        0.0000006421     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000989
                  INT       -0.0000000989     RAT   1.0000000005
 IT   6  charge   DNS       -0.0407174605
                  INT       -0.0407174605     RAT   1.0000000000
 IT   6  spin     DNS        0.0000039209
                  INT        0.0000039209     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003448
                  INT        0.0000003448     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225174360
                  INT       -0.0225174360     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000309926
                  INT       -0.0000309926     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000026740
                  INT        0.0000026740     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011948584
                  INT       -0.0011948584     RAT   1.0000000000
 IT   8  spin     DNS        0.0000139359
                  INT        0.0000139359     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000008855
                  INT        0.0000008855     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999937698
 <SCF>:     TOTDOSEF    33.7960950189  TOTDOSEFX   33.7960950189

 <CHRDNS>:  TOTNOS       8.9999937698  DQ          -0.0000062302
 <CHRDNS>:  TOTDOS      33.7960950189  TOTDOSX     33.7960950189


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000623 els.
 E_F CORRECTION      0.00000018
 NEW FERMI ENERGY    0.69782279


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.00
  p    1.7483   1.5396    0.0003   0.0000  -0.00000  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00002 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0005   0.0000   0.00002 -0.00000     0.03 v+c    0.03
 E_band         1.28062712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.05
  p    2.6961   0.6912    0.0006  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0026   0.0002   0.00006 -0.00000    -0.00 cor   -0.05
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0033   0.0002   0.00007 -0.00000     0.06 v+c    0.01
 E_band         2.18727626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.23
  p    2.5615   0.7541    0.0007  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5878    0.0036  -0.0015  -0.00036  0.00003     0.01 cor    0.23
  f    0.3978   0.0641    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.7501   5.0069    0.0044  -0.0016  -0.00036  0.00003    -0.11 v+c    0.12
 E_band         2.83503888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.01
  p    2.5278   0.7902    0.0006  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3108   4.6044    0.0015   0.0001   0.00004  0.00000     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4526   6.0875    0.0022   0.0001   0.00004  0.00000     0.05 v+c    0.04
 E_band         3.48107630 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.00
  p    1.7483   1.5396    0.0003   0.0000  -0.00000  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00002 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0005   0.0000   0.00002 -0.00000     0.03 v+c    0.03
 E_band         1.28062711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.05
  p    2.6961   0.6912    0.0006  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8600   2.5961    0.0026   0.0002   0.00006 -0.00000    -0.00 cor   -0.05
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0033   0.0002   0.00007 -0.00000     0.06 v+c    0.01
 E_band         2.18727607 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.23
  p    2.5615   0.7541    0.0007  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5878    0.0036  -0.0015  -0.00036  0.00003     0.01 cor    0.23
  f    0.3978   0.0641    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.7501   5.0069    0.0044  -0.0016  -0.00036  0.00003    -0.11 v+c    0.12
 E_band         2.83503868 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.01
  p    2.5278   0.7902    0.0006  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3107   4.6044    0.0015   0.0001   0.00004  0.00000     0.00 cor   -0.01
  f    0.3822   0.0612    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.4526   6.0875    0.0022   0.0001   0.00004  0.00000     0.05 v+c    0.04
 E_band         3.48107967 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7961   9.0000            -0.0006            0.00002
 E_band         4.89201002 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991641452148631     
 <SCF>:   QEL    21.913903963669242     
 <SCF>:   QEL    23.006921403461963     
 <SCF>:   QEL    24.087530695544782     
 <SCF>:   QEL    12.991641360611652     
 <SCF>:   QEL    21.913903557044534     
 <SCF>:   QEL    23.006920923261919     
 <SCF>:   QEL    24.087536644257273     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08753   0.08753   0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610   0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29809728

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  5.0870D-05     B =  2.2054D-05
     rms-error for type  2:  V =  5.8118D-05     B =  6.5370D-05
     rms-error for type  3:  V =  5.6463D-05     B =  1.8955D-04
     rms-error for type  4:  V =  1.2283D-04     B =  4.0631D-05
     rms-error for type  5:  V =  4.1357D-05     B =  2.2054D-05
     rms-error for type  6:  V =  4.2532D-05     B =  6.5370D-05
     rms-error for type  7:  V =  4.0625D-05     B =  1.8955D-04
     rms-error for type  8:  V =  6.7253D-05     B =  4.0631D-05
     iter.  46     average:  V =  1.2283D-04     B =  1.8955D-04

     execution time for last iteration        11.109 sec


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


 *******************************************************************************
  46 ERR 0.123E-03 0.190E-03 EF  0.69782  0.00000 D  33.796 M  -0.0006   0.0000
     ETOT      -3090.29809728    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397520     2     2    core     -
          Al     1  13   2  s  1/2      -6.758098     2     4    core     -
          Al     1  13   2  p  1/2      -4.001277
          Al     1  13   2  p  3/2      -3.968939     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636484     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148063     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703806
          Ti     2  22   2  p  3/2     -31.280811     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382439     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697729
          Ti     2  22   3  p  3/2      -1.649548     6    18    core     -

          V      3  23   1  s  1/2    -392.043855     2     2    core     -
          V      3  23   2  s  1/2     -42.999476     2     4    core     -
          V      3  23   2  p  1/2     -36.123796
          V      3  23   2  p  3/2     -35.603505     6    10    core     -
          V      3  23   3  s  1/2      -3.944372     2    12    core     -
          V      3  23   3  p  1/2      -2.087654
          V      3  23   3  p  3/2      -2.026160     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212035     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056877     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745139
          Cr     4  24   2  p  3/2     -40.111543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465084
          Cr     4  24   3  p  3/2      -2.388338     6    18    core     -

          Al     5  13   1  s  1/2    -109.397520     2     2    core     -
          Al     5  13   2  s  1/2      -6.758098     2     4    core     -
          Al     5  13   2  p  1/2      -4.001277
          Al     5  13   2  p  3/2      -3.968939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636484     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148063     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703806
          Ti     6  22   2  p  3/2     -31.280811     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382439     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697729
          Ti     6  22   3  p  3/2      -1.649548     6    18    core     -

          V      7  23   1  s  1/2    -392.043856     2     2    core     -
          V      7  23   2  s  1/2     -42.999476     2     4    core     -
          V      7  23   2  p  1/2     -36.123796
          V      7  23   2  p  3/2     -35.603505     6    10    core     -
          V      7  23   3  s  1/2      -3.944372     2    12    core     -
          V      7  23   3  p  1/2      -2.087654
          V      7  23   3  p  3/2      -2.026160     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212034     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745139
          Cr     8  24   2  p  3/2     -40.111543     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495674     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465084
          Cr     8  24   3  p  3/2      -2.388338     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39751982      -345273.293    -0.997
   1   1s1/2  1/2  -1   2    -109.39752067       345273.292     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75809726       -23343.666    -1.000
   1   2s1/2  1/2  -1   2      -6.75809823        23343.665     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96893863        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893903        -1181.779    -0.333
   1   2p1/2 -1/2   1   6      -4.00127715        -6007.859     0.333
   1   2p3/2  1/2  -2   2      -3.96893943         1181.852     0.333
   1   2p1/2  1/2   1   2      -4.00127676         6007.786    -0.333
   1   2p3/2  3/2  -2   2      -3.96893983         3545.448     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    -355.63648385     -1761354.669    -0.992
   2   1s1/2  1/2  -1   1    -355.63648351      1761354.670     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805885      -154129.341    -0.999
   2   2s1/2  1/2  -1   2     -38.14806801       154129.288     0.999
                                                     -0.052     0.000

   2   2p3/2 -3/2  -2  10     -31.28080714       -25846.192    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080950        -8615.275    -0.333
   2   2p1/2 -1/2   1   5     -31.70380704       -45067.718     0.332
   2   2p3/2  1/2  -2   7     -31.28081186         8615.516     0.333
   2   2p1/2  1/2   1   2     -31.70380474        45067.486    -0.332
   2   2p3/2  3/2  -2   2     -31.28081421        25846.183     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38242556       -21239.025    -1.000
   2   3s1/2  1/2  -1   3      -3.38245280        21239.032     1.000
                                                      0.007    -0.000

   2   3p3/2 -3/2  -2  14      -1.64953426        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954321         -989.697    -0.334
   2   3p1/2 -1/2   1   5      -1.69773340        -5194.604     0.334
   2   3p3/2  1/2  -2   3      -1.64955217          990.628     0.333
   2   3p1/2  1/2   1   3      -1.69772442         5193.672    -0.333
   2   3p3/2  3/2  -2   3      -1.64956113         2970.487     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000018

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04385536     -2023733.463    -0.991
   3   1s1/2  1/2  -1   1    -392.04385554      2023733.470     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.99950357      -180157.839    -0.998
   3   2s1/2  1/2  -1   2     -42.99944772       180158.150     0.998
                                                      0.312    -0.000

   3   2p3/2 -3/2  -2   9     -35.60352730       -30276.017    -0.998
   3   2p3/2 -1/2  -2   4     -35.60351269       -10092.726    -0.333
   3   2p1/2 -1/2   1   5     -36.12378923       -53012.690     0.332
   3   2p3/2  1/2  -2   3     -35.60349809        10091.302     0.333
   3   2p1/2  1/2   1   3     -36.12380353        53014.061    -0.332
   3   2p3/2  3/2  -2   2     -35.60348349        30276.069     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94444409       -25400.941    -1.000
   3   3s1/2  1/2  -1   3      -3.94429913        25400.837     1.000
                                                     -0.104     0.000

   3   3p3/2 -3/2  -2  14      -2.02623054        -3602.378    -1.000
   3   3p3/2 -1/2  -2   4      -2.02618325        -1203.128    -0.331
   3   3p1/2 -1/2   1   5      -2.08763064        -6325.102     0.331
   3   3p3/2  1/2  -2   3      -2.02613604         1198.465     0.335
   3   3p1/2  1/2   1   3      -2.08767800         6329.789    -0.335
   3   3p3/2  3/2  -2   3      -2.02608889         3602.354     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.214
                                      (S)             0.215
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000039

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21203459     -2312160.909    -0.990
   4   1s1/2  1/2  -1   1    -430.21203452      2312160.911     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05687752      -209109.778    -0.998
   4   2s1/2  1/2  -1   2     -48.05687601       209109.788     0.998
                                                      0.010    -0.000

   4   2p3/2 -3/2  -2   9     -40.11154377       -35186.697    -0.998
   4   2p3/2 -1/2  -2   3     -40.11154336       -11728.918    -0.333
   4   2p1/2 -1/2   1   5     -40.74513914       -61883.370     0.332
   4   2p3/2  1/2  -2   2     -40.11154295        11728.880     0.333
   4   2p1/2  1/2   1   2     -40.74513954        61883.406    -0.332
   4   2p3/2  3/2  -2   2     -40.11154254        35186.698     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49567528       -29946.316    -1.000
   4   3s1/2  1/2  -1   2      -4.49567344        29946.293     1.000
                                                     -0.023     0.000

   4   3p3/2 -3/2  -2  14      -2.38833870        -4286.131    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833831        -1428.728    -0.333
   4   3p1/2 -1/2   1   5      -2.46508401        -7565.205     0.333
   4   3p3/2  1/2  -2   2      -2.38833791         1428.691     0.333
   4   3p1/2  1/2   1   2      -2.46508443         7565.248    -0.333
   4   3p3/2  3/2  -2   2      -2.38833751         4286.126     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    -109.39751986      -345273.293    -0.997
   5   1s1/2  1/2  -1   2    -109.39752072       345273.292     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.75809730       -23343.666    -1.000
   5   2s1/2  1/2  -1   2      -6.75809828        23343.665     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.96893868        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893908        -1181.779    -0.333
   5   2p1/2 -1/2   1   6      -4.00127720        -6007.859     0.333
   5   2p3/2  1/2  -2   2      -3.96893948         1181.852     0.333
   5   2p1/2  1/2   1   2      -4.00127680         6007.786    -0.333
   5   2p3/2  3/2  -2   2      -3.96893987         3545.448     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    -355.63648392     -1761354.669    -0.992
   6   1s1/2  1/2  -1   1    -355.63648358      1761354.670     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805892      -154129.341    -0.999
   6   2s1/2  1/2  -1   2     -38.14806808       154129.288     0.999
                                                     -0.052     0.000

   6   2p3/2 -3/2  -2  10     -31.28080721       -25846.192    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080957        -8615.275    -0.333
   6   2p1/2 -1/2   1   5     -31.70380712       -45067.718     0.332
   6   2p3/2  1/2  -2   7     -31.28081193         8615.516     0.333
   6   2p1/2  1/2   1   2     -31.70380481        45067.486    -0.332
   6   2p3/2  3/2  -2   2     -31.28081429        25846.183     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38242563       -21239.025    -1.000
   6   3s1/2  1/2  -1   3      -3.38245287        21239.032     1.000
                                                      0.007    -0.000

   6   3p3/2 -3/2  -2  14      -1.64953432        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954328         -989.697    -0.334
   6   3p1/2 -1/2   1   5      -1.69773346        -5194.604     0.334
   6   3p3/2  1/2  -2   3      -1.64955223          990.628     0.333
   6   3p1/2  1/2   1   3      -1.69772449         5193.672    -0.333
   6   3p3/2  3/2  -2   3      -1.64956119         2970.487     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04385545     -2023733.463    -0.991
   7   1s1/2  1/2  -1   1    -392.04385563      2023733.470     0.991
                                                      0.007    -0.000

   7   2s1/2 -1/2  -1   7     -42.99950366      -180157.839    -0.998
   7   2s1/2  1/2  -1   2     -42.99944781       180158.150     0.998
                                                      0.312    -0.000

   7   2p3/2 -3/2  -2   9     -35.60352738       -30276.017    -0.998
   7   2p3/2 -1/2  -2   4     -35.60351278       -10092.726    -0.333
   7   2p1/2 -1/2   1   5     -36.12378932       -53012.690     0.332
   7   2p3/2  1/2  -2   3     -35.60349818        10091.302     0.333
   7   2p1/2  1/2   1   3     -36.12380361        53014.061    -0.332
   7   2p3/2  3/2  -2   2     -35.60348357        30276.069     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94444416       -25400.941    -1.000
   7   3s1/2  1/2  -1   3      -3.94429921        25400.837     1.000
                                                     -0.104     0.000

   7   3p3/2 -3/2  -2  14      -2.02623061        -3602.378    -1.000
   7   3p3/2 -1/2  -2   4      -2.02618332        -1203.128    -0.331
   7   3p1/2 -1/2   1   5      -2.08763071        -6325.102     0.331
   7   3p3/2  1/2  -2   3      -2.02613611         1198.465     0.335
   7   3p1/2  1/2   1   3      -2.08767808         6329.789    -0.335
   7   3p3/2  3/2  -2   3      -2.02608897         3602.354     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.214
                                      (S)             0.215
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000039

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21203403     -2312160.909    -0.990
   8   1s1/2  1/2  -1   1    -430.21203395      2312160.911     0.990
                                                      0.002    -0.000

   8   2s1/2 -1/2  -1   7     -48.05687697      -209109.778    -0.998
   8   2s1/2  1/2  -1   2     -48.05687546       209109.788     0.998
                                                      0.010    -0.000

   8   2p3/2 -3/2  -2   9     -40.11154321       -35186.697    -0.998
   8   2p3/2 -1/2  -2   3     -40.11154281       -11728.918    -0.333
   8   2p1/2 -1/2   1   5     -40.74513859       -61883.370     0.332
   8   2p3/2  1/2  -2   2     -40.11154240        11728.880     0.333
   8   2p1/2  1/2   1   2     -40.74513899        61883.406    -0.332
   8   2p3/2  3/2  -2   2     -40.11154199        35186.698     0.998
                                                     -0.000    -0.000

   8   3s1/2 -1/2  -1  11      -4.49567485       -29946.316    -1.000
   8   3s1/2  1/2  -1   2      -4.49567301        29946.293     1.000
                                                     -0.023     0.000

   8   3p3/2 -3/2  -2  14      -2.38833829        -4286.131    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833789        -1428.728    -0.333
   8   3p1/2 -1/2   1   5      -2.46508359        -7565.204     0.333
   8   3p3/2  1/2  -2   2      -2.38833750         1428.691     0.333
   8   3p1/2  1/2   1   2      -2.46508402         7565.247    -0.333
   8   3p3/2  3/2  -2   2      -2.38833710         4286.126     1.000
                                                      0.000    -0.000

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


          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       -0.0319075999
                  INT       -0.0319075999     RAT   1.0000000000
 IT   1  spin     DNS        0.0000005731
                  INT        0.0000005731     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000922
                  INT       -0.0000000922     RAT   1.0000000003
 IT   2  charge   DNS       -0.0407176085
                  INT       -0.0407176085     RAT   1.0000000000
 IT   2  spin     DNS        0.0000033354
                  INT        0.0000033354     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000003169
                  INT        0.0000003169     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225175241
                  INT       -0.0225175241     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000290390
                  INT       -0.0000290390     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000024747
                  INT        0.0000024747     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011947716
                  INT       -0.0011947716     RAT   1.0000000000
 IT   4  spin     DNS        0.0000131863
                  INT        0.0000131863     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000008055
                  INT        0.0000008055     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319075997
                  INT       -0.0319075997     RAT   1.0000000000
 IT   5  spin     DNS        0.0000005731
                  INT        0.0000005731     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000922
                  INT       -0.0000000922     RAT   0.9999999989
 IT   6  charge   DNS       -0.0407176007
                  INT       -0.0407176007     RAT   1.0000000000
 IT   6  spin     DNS        0.0000033354
                  INT        0.0000033354     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003169
                  INT        0.0000003169     RAT   0.9999999999
 IT   7  charge   DNS       -0.0225175729
                  INT       -0.0225175729     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000290390
                  INT       -0.0000290390     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000024747
                  INT        0.0000024747     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011950970
                  INT       -0.0011950970     RAT   1.0000000000
 IT   8  spin     DNS        0.0000131861
                  INT        0.0000131861     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000008055
                  INT        0.0000008055     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999851344
 <SCF>:     TOTDOSEF    33.7961510618  TOTDOSEFX   33.7961510618

 <CHRDNS>:  TOTNOS       8.9999851344  DQ          -0.0000148656
 <CHRDNS>:  TOTDOS      33.7961510618  TOTDOSX     33.7961510618


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001487 els.
 E_F CORRECTION      0.00000044
 NEW FERMI ENERGY    0.69782323


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.00
  p    1.7483   1.5396    0.0003   0.0000  -0.00000  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00002 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0005   0.0000   0.00001 -0.00000     0.03 v+c    0.03
 E_band         1.28062885 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.04
  p    2.6961   0.6912    0.0006  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8600   2.5961    0.0024   0.0002   0.00006 -0.00000    -0.00 cor   -0.04
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0030   0.0002   0.00006 -0.00000     0.06 v+c    0.01
 E_band         2.18727694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.21
  p    2.5615   0.7541    0.0007  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5878    0.0033  -0.0014  -0.00033  0.00003     0.01 cor    0.21
  f    0.3978   0.0641    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.7502   5.0069    0.0041  -0.0014  -0.00033  0.00003    -0.10 v+c    0.11
 E_band         2.83503959 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.01
  p    2.5278   0.7902    0.0006  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3108   4.6044    0.0014   0.0002   0.00005  0.00000     0.00 cor   -0.01
  f    0.3822   0.0612    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.4526   6.0875    0.0020   0.0001   0.00005  0.00000     0.05 v+c    0.03
 E_band         3.48108304 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.00
  p    1.7483   1.5396    0.0003   0.0000  -0.00000  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00002 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0005   0.0000   0.00001 -0.00000     0.03 v+c    0.03
 E_band         1.28062888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.04
  p    2.6961   0.6912    0.0006  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8600   2.5961    0.0024   0.0002   0.00006 -0.00000    -0.00 cor   -0.04
  f    0.4144   0.0673    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0030   0.0002   0.00006 -0.00000     0.06 v+c    0.01
 E_band         2.18727732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.21
  p    2.5615   0.7541    0.0007  -0.0001  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5878    0.0033  -0.0014  -0.00033  0.00003     0.01 cor    0.21
  f    0.3978   0.0641    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.7502   5.0069    0.0041  -0.0014  -0.00033  0.00003    -0.10 v+c    0.11
 E_band         2.83503999 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.01
  p    2.5278   0.7902    0.0006  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3108   4.6044    0.0014   0.0002   0.00005  0.00000     0.00 cor   -0.01
  f    0.3822   0.0612    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.4526   6.0875    0.0020   0.0001   0.00005  0.00000     0.05 v+c    0.03
 E_band         3.48107642 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7962   9.0000            -0.0005            0.00002
 E_band         4.89201276 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991643797507077     
 <SCF>:   QEL    21.913902602099768     
 <SCF>:   QEL    23.006919414088333     
 <SCF>:   QEL    24.087539069569665     
 <SCF>:   QEL    12.991643977028543     
 <SCF>:   QEL    21.913903400800404     
 <SCF>:   QEL    23.006920357656867     
 <SCF>:   QEL    24.087527381249334     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692   0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754   0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836   0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610   0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692   0.00000    2  -0.00000   0.00000
       8   721  24  24.08753   0.08753   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809728

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  4.8135D-05     B =  1.8607D-05
     rms-error for type  2:  V =  2.3591D-05     B =  5.9762D-05
     rms-error for type  3:  V =  2.0211D-05     B =  1.7523D-04
     rms-error for type  4:  V =  4.2285D-05     B =  3.0536D-05
     rms-error for type  5:  V =  7.4229D-05     B =  1.8607D-05
     rms-error for type  6:  V =  5.2368D-05     B =  5.9762D-05
     rms-error for type  7:  V =  4.7043D-05     B =  1.7523D-04
     rms-error for type  8:  V =  1.5301D-04     B =  3.0536D-05
     iter.  47     average:  V =  1.5301D-04     B =  1.7523D-04

     execution time for last iteration        11.109 sec


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


 *******************************************************************************
  47 ERR 0.153E-03 0.175E-03 EF  0.69782  0.00000 D  33.796 M  -0.0005   0.0000
     ETOT      -3090.29809728    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397525     2     2    core     -
          Al     1  13   2  s  1/2      -6.758097     2     4    core     -
          Al     1  13   2  p  1/2      -4.001276
          Al     1  13   2  p  3/2      -3.968938     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636488     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148066     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703809
          Ti     2  22   2  p  3/2     -31.280814     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382439     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697729
          Ti     2  22   3  p  3/2      -1.649547     6    18    core     -

          V      3  23   1  s  1/2    -392.043858     2     2    core     -
          V      3  23   2  s  1/2     -42.999478     2     4    core     -
          V      3  23   2  p  1/2     -36.123799
          V      3  23   2  p  3/2     -35.603508     6    10    core     -
          V      3  23   3  s  1/2      -3.944371     2    12    core     -
          V      3  23   3  p  1/2      -2.087654
          V      3  23   3  p  3/2      -2.026159     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212041     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056883     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745146
          Cr     4  24   2  p  3/2     -40.111549     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465084
          Cr     4  24   3  p  3/2      -2.388337     6    18    core     -

          Al     5  13   1  s  1/2    -109.397525     2     2    core     -
          Al     5  13   2  s  1/2      -6.758097     2     4    core     -
          Al     5  13   2  p  1/2      -4.001276
          Al     5  13   2  p  3/2      -3.968938     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636488     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148066     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703809
          Ti     6  22   2  p  3/2     -31.280814     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382439     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697729
          Ti     6  22   3  p  3/2      -1.649547     6    18    core     -

          V      7  23   1  s  1/2    -392.043858     2     2    core     -
          V      7  23   2  s  1/2     -42.999478     2     4    core     -
          V      7  23   2  p  1/2     -36.123799
          V      7  23   2  p  3/2     -35.603508     6    10    core     -
          V      7  23   3  s  1/2      -3.944371     2    12    core     -
          V      7  23   3  p  1/2      -2.087654
          V      7  23   3  p  3/2      -2.026159     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212041     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056883     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745146
          Cr     8  24   2  p  3/2     -40.111549     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495674     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465083
          Cr     8  24   3  p  3/2      -2.388337     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752440      -345273.301    -0.997
   1   1s1/2  1/2  -1   2    -109.39752511       345273.300     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75809634       -23343.666    -1.000
   1   2s1/2  1/2  -1   2      -6.75809714        23343.666     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96893788        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893821        -1181.786    -0.333
   1   2p1/2 -1/2   1   6      -4.00127627        -6007.853     0.333
   1   2p3/2  1/2  -2   6      -3.96893854         1181.846     0.333
   1   2p1/2  1/2   1   2      -4.00127594         6007.794    -0.333
   1   2p3/2  3/2  -2   2      -3.96893886         3545.448     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    -355.63648796     -1761354.671    -0.992
   2   1s1/2  1/2  -1   1    -355.63648766      1761354.672     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14806228      -154129.342    -0.999
   2   2s1/2  1/2  -1   2     -38.14807015       154129.297     0.999
                                                     -0.045     0.000

   2   2p3/2 -3/2  -2  10     -31.28081061       -25846.192    -0.998
   2   2p3/2 -1/2  -2   3     -31.28081264        -8615.292    -0.333
   2   2p1/2 -1/2   1   5     -31.70380988       -45067.703     0.332
   2   2p3/2  1/2  -2   7     -31.28081467         8615.500     0.333
   2   2p1/2  1/2   1   2     -31.70380789        45067.504    -0.332
   2   2p3/2  3/2  -2   2     -31.28081670        25846.184     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38242717       -21239.029    -1.000
   2   3s1/2  1/2  -1   3      -3.38245059        21239.035     1.000
                                                      0.006    -0.000

   2   3p3/2 -3/2  -2  14      -1.64953578        -2970.486    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954348         -989.763    -0.334
   2   3p1/2 -1/2   1   5      -1.69773241        -5194.540     0.334
   2   3p3/2  1/2  -2   3      -1.64955118          990.563     0.333
   2   3p1/2  1/2   1   3      -1.69772470         5193.739    -0.333
   2   3p3/2  3/2  -2   3      -1.64955888         2970.488     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: -0.00000016

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04385797     -2023733.463    -0.991
   3   1s1/2  1/2  -1   1    -392.04385814      2023733.470     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.99950339      -180157.857    -0.998
   3   2s1/2  1/2  -1   2     -42.99945272       180158.140     0.998
                                                      0.283    -0.000

   3   2p3/2 -3/2  -2   9     -35.60352774       -30276.020    -0.998
   3   2p3/2 -1/2  -2   4     -35.60351449       -10092.660    -0.333
   3   2p1/2 -1/2   1   5     -36.12379238       -53012.755     0.332
   3   2p3/2  1/2  -2   3     -35.60350125        10091.369     0.333
   3   2p1/2  1/2   1   3     -36.12380535        53013.998    -0.332
   3   2p3/2  3/2  -2   2     -35.60348800        30276.067     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94443692       -25400.939    -1.000
   3   3s1/2  1/2  -1   3      -3.94430539        25400.844     1.000
                                                     -0.095     0.000

   3   3p3/2 -3/2  -2  14      -2.02622349        -3602.377    -1.000
   3   3p3/2 -1/2  -2   4      -2.02618059        -1202.911    -0.331
   3   3p1/2 -1/2   1   5      -2.08763234        -6325.321     0.331
   3   3p3/2  1/2  -2   3      -2.02613775         1198.679     0.335
   3   3p1/2  1/2   1   3      -2.08767532         6329.574    -0.335
   3   3p3/2  3/2  -2   3      -2.02609497         3602.356     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.194
                                      (S)             0.195
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000035

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21204140     -2312160.907    -0.990
   4   1s1/2  1/2  -1   1    -430.21204135      2312160.908     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05688267      -209109.793    -0.998
   4   2s1/2  1/2  -1   1     -48.05688283       209109.793     0.998
                                                     -0.000     0.000

   4   2p3/2 -3/2  -2   9     -40.11154941       -35186.699    -0.998
   4   2p3/2 -1/2  -2   3     -40.11154944       -11728.898    -0.333
   4   2p1/2 -1/2   1   5     -40.74514568       -61883.392     0.332
   4   2p3/2  1/2  -2   2     -40.11154947        11728.901     0.333
   4   2p1/2  1/2   1   2     -40.74514565        61883.389    -0.332
   4   2p3/2  3/2  -2   1     -40.11154950        35186.699     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49567290       -29946.317    -1.000
   4   3s1/2  1/2  -1   2      -4.49567450        29946.305     1.000
                                                     -0.013     0.000

   4   3p3/2 -3/2  -2  14      -2.38833643        -4286.131    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833709        -1428.679    -0.333
   4   3p1/2 -1/2   1   5      -2.46508387        -7565.257     0.333
   4   3p3/2  1/2  -2   2      -2.38833774         1428.741     0.333
   4   3p1/2  1/2   1   2      -2.46508323         7565.199    -0.333
   4   3p3/2  3/2  -2   2      -2.38833840         4286.128     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    -109.39752441      -345273.301    -0.997
   5   1s1/2  1/2  -1   2    -109.39752512       345273.300     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.75809635       -23343.666    -1.000
   5   2s1/2  1/2  -1   2      -6.75809715        23343.666     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.96893789        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893822        -1181.786    -0.333
   5   2p1/2 -1/2   1   6      -4.00127628        -6007.853     0.333
   5   2p3/2  1/2  -2   6      -3.96893855         1181.846     0.333
   5   2p1/2  1/2   1   2      -4.00127595         6007.794    -0.333
   5   2p3/2  3/2  -2   2      -3.96893887         3545.448     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    -355.63648797     -1761354.671    -0.992
   6   1s1/2  1/2  -1   1    -355.63648768      1761354.672     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.14806230      -154129.342    -0.999
   6   2s1/2  1/2  -1   2     -38.14807017       154129.297     0.999
                                                     -0.045     0.000

   6   2p3/2 -3/2  -2  10     -31.28081063       -25846.192    -0.998
   6   2p3/2 -1/2  -2   3     -31.28081266        -8615.292    -0.333
   6   2p1/2 -1/2   1   5     -31.70380989       -45067.703     0.332
   6   2p3/2  1/2  -2   7     -31.28081468         8615.500     0.333
   6   2p1/2  1/2   1   2     -31.70380791        45067.504    -0.332
   6   2p3/2  3/2  -2   2     -31.28081671        25846.184     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38242719       -21239.029    -1.000
   6   3s1/2  1/2  -1   3      -3.38245060        21239.035     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.64953579        -2970.486    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954349         -989.763    -0.334
   6   3p1/2 -1/2   1   5      -1.69773243        -5194.540     0.334
   6   3p3/2  1/2  -2   3      -1.64955119          990.563     0.333
   6   3p1/2  1/2   1   3      -1.69772471         5193.739    -0.333
   6   3p3/2  3/2  -2   3      -1.64955890         2970.488     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000016

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04385799     -2023733.463    -0.991
   7   1s1/2  1/2  -1   1    -392.04385816      2023733.470     0.991
                                                      0.007    -0.000

   7   2s1/2 -1/2  -1   7     -42.99950341      -180157.857    -0.998
   7   2s1/2  1/2  -1   2     -42.99945274       180158.140     0.998
                                                      0.283    -0.000

   7   2p3/2 -3/2  -2   9     -35.60352776       -30276.020    -0.998
   7   2p3/2 -1/2  -2   4     -35.60351451       -10092.660    -0.333
   7   2p1/2 -1/2   1   5     -36.12379240       -53012.755     0.332
   7   2p3/2  1/2  -2   3     -35.60350127        10091.369     0.333
   7   2p1/2  1/2   1   3     -36.12380537        53013.998    -0.332
   7   2p3/2  3/2  -2   2     -35.60348802        30276.067     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94443693       -25400.939    -1.000
   7   3s1/2  1/2  -1   3      -3.94430541        25400.844     1.000
                                                     -0.095     0.000

   7   3p3/2 -3/2  -2  14      -2.02622350        -3602.377    -1.000
   7   3p3/2 -1/2  -2   4      -2.02618061        -1202.911    -0.331
   7   3p1/2 -1/2   1   5      -2.08763236        -6325.321     0.331
   7   3p3/2  1/2  -2   3      -2.02613777         1198.679     0.335
   7   3p1/2  1/2   1   3      -2.08767533         6329.574    -0.335
   7   3p3/2  3/2  -2   3      -2.02609499         3602.356     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.194
                                      (S)             0.195
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000035

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21204126     -2312160.907    -0.990
   8   1s1/2  1/2  -1   1    -430.21204121      2312160.908     0.990
                                                      0.001    -0.000

   8   2s1/2 -1/2  -1   7     -48.05688254      -209109.793    -0.998
   8   2s1/2  1/2  -1   1     -48.05688270       209109.793     0.998
                                                     -0.000     0.000

   8   2p3/2 -3/2  -2   9     -40.11154927       -35186.699    -0.998
   8   2p3/2 -1/2  -2   3     -40.11154930       -11728.898    -0.333
   8   2p1/2 -1/2   1   5     -40.74514555       -61883.392     0.332
   8   2p3/2  1/2  -2   2     -40.11154933        11728.901     0.333
   8   2p1/2  1/2   1   2     -40.74514552        61883.389    -0.332
   8   2p3/2  3/2  -2   1     -40.11154936        35186.699     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49567280       -29946.317    -1.000
   8   3s1/2  1/2  -1   2      -4.49567440        29946.304     1.000
                                                     -0.013     0.000

   8   3p3/2 -3/2  -2  14      -2.38833633        -4286.131    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833699        -1428.679    -0.333
   8   3p1/2 -1/2   1   5      -2.46508377        -7565.257     0.333
   8   3p3/2  1/2  -2   2      -2.38833765         1428.741     0.333
   8   3p1/2  1/2   1   2      -2.46508313         7565.199    -0.333
   8   3p3/2  3/2  -2   2      -2.38833830         4286.128     1.000
                                                      0.000    -0.000

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


          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       -0.0319076193
                  INT       -0.0319076193     RAT   1.0000000000
 IT   1  spin     DNS        0.0000004887
                  INT        0.0000004887     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000840
                  INT       -0.0000000840     RAT   1.0000000003
 IT   2  charge   DNS       -0.0407176170
                  INT       -0.0407176170     RAT   1.0000000000
 IT   2  spin     DNS        0.0000026168
                  INT        0.0000026168     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000002828
                  INT        0.0000002828     RAT   1.0000000001
 IT   3  charge   DNS       -0.0225175602
                  INT       -0.0225175602     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000266460
                  INT       -0.0000266460     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022305
                  INT        0.0000022305     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011949253
                  INT       -0.0011949253     RAT   1.0000000000
 IT   4  spin     DNS        0.0000122691
                  INT        0.0000122691     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000007073
                  INT        0.0000007073     RAT   1.0000000000
 IT   5  charge   DNS       -0.0319076193
                  INT       -0.0319076193     RAT   1.0000000000
 IT   5  spin     DNS        0.0000004887
                  INT        0.0000004887     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000840
                  INT       -0.0000000840     RAT   1.0000000008
 IT   6  charge   DNS       -0.0407176151
                  INT       -0.0407176151     RAT   1.0000000000
 IT   6  spin     DNS        0.0000026168
                  INT        0.0000026168     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002828
                  INT        0.0000002828     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225175719
                  INT       -0.0225175719     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000266461
                  INT       -0.0000266461     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000022305
                  INT        0.0000022305     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011950034
                  INT       -0.0011950034     RAT   1.0000000000
 IT   8  spin     DNS        0.0000122689
                  INT        0.0000122689     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000007073
                  INT        0.0000007073     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999866724
 <SCF>:     TOTDOSEF    33.7961168120  TOTDOSEFX   33.7961168120

 <CHRDNS>:  TOTNOS       8.9999866724  DQ          -0.0000133276
 <CHRDNS>:  TOTDOS      33.7961168120  TOTDOSX     33.7961168120


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001333 els.
 E_F CORRECTION      0.00000039
 NEW FERMI ENERGY    0.69782363


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.00
  p    1.7483   1.5396    0.0003   0.0000  -0.00000  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00001 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0004   0.0000   0.00001 -0.00000     0.03 v+c    0.03
 E_band         1.28063042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.04
  p    2.6961   0.6912    0.0005  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8600   2.5961    0.0021   0.0002   0.00006  0.00000    -0.00 cor   -0.04
  f    0.4144   0.0673    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0027   0.0002   0.00006 -0.00000     0.05 v+c    0.01
 E_band         2.18727776 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.19
  p    2.5615   0.7541    0.0006  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5878    0.0030  -0.0012  -0.00029  0.00003     0.01 cor    0.19
  f    0.3978   0.0641    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.7502   5.0069    0.0037  -0.0013  -0.00030  0.00003    -0.09 v+c    0.10
 E_band         2.83504068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.01
  p    2.5278   0.7902    0.0005  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3108   4.6044    0.0012   0.0002   0.00006  0.00000     0.00 cor   -0.01
  f    0.3822   0.0612    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.4526   6.0875    0.0018   0.0002   0.00006  0.00000     0.04 v+c    0.03
 E_band         3.48108234 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.00
  p    1.7483   1.5396    0.0003   0.0000  -0.00000  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0001  -0.0000   0.00001 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0004   0.0000   0.00001 -0.00000     0.03 v+c    0.03
 E_band         1.28063043 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.04
  p    2.6961   0.6912    0.0005  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8600   2.5961    0.0021   0.0002   0.00006  0.00000    -0.00 cor   -0.04
  f    0.4144   0.0673    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0027   0.0002   0.00006 -0.00000     0.05 v+c    0.01
 E_band         2.18727785 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.19
  p    2.5615   0.7541    0.0006  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5878    0.0030  -0.0012  -0.00029  0.00003     0.01 cor    0.19
  f    0.3978   0.0641    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.7502   5.0069    0.0037  -0.0013  -0.00030  0.00003    -0.09 v+c    0.10
 E_band         2.83504078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.01
  p    2.5278   0.7902    0.0005  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3108   4.6044    0.0012   0.0002   0.00006  0.00000     0.00 cor   -0.01
  f    0.3822   0.0612    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.4526   6.0875    0.0018   0.0002   0.00006  0.00000     0.04 v+c    0.03
 E_band         3.48108075 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7961   9.0000            -0.0005            0.00002
 E_band         4.89201525 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991646032186285     
 <SCF>:   QEL    21.913901832885518     
 <SCF>:   QEL    23.006918653392763     
 <SCF>:   QEL    24.087534652501432     
 <SCF>:   QEL    12.991646075151019     
 <SCF>:   QEL    21.913902024247982     
 <SCF>:   QEL    23.006918880454844     
 <SCF>:   QEL    24.087531849180145     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99165  -0.00835  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610   0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08753   0.08753   0.00000    1   0.00000  -0.00000
       5   721  13  12.99165  -0.00835  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08753   0.08753   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  7.5022D-05     B =  1.4360D-05
     rms-error for type  2:  V =  1.6950D-05     B =  5.2926D-05
     rms-error for type  3:  V =  1.3320D-05     B =  1.5768D-04
     rms-error for type  4:  V =  7.7081D-05     B =  1.8261D-05
     rms-error for type  5:  V =  8.1727D-05     B =  1.4360D-05
     rms-error for type  6:  V =  2.3064D-05     B =  5.2925D-05
     rms-error for type  7:  V =  1.9055D-05     B =  1.5768D-04
     rms-error for type  8:  V =  1.0476D-04     B =  1.8262D-05
     iter.  48     average:  V =  1.0476D-04     B =  1.5768D-04

     execution time for last iteration        11.104 sec


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


 *******************************************************************************
  48 ERR 0.105E-03 0.158E-03 EF  0.69782  0.00000 D  33.796 M  -0.0005   0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397529     2     2    core     -
          Al     1  13   2  s  1/2      -6.758095     2     4    core     -
          Al     1  13   2  p  1/2      -4.001275
          Al     1  13   2  p  3/2      -3.968937     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636492     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148069     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703812
          Ti     2  22   2  p  3/2     -31.280816     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382438     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697728
          Ti     2  22   3  p  3/2      -1.649547     6    18    core     -

          V      3  23   1  s  1/2    -392.043860     2     2    core     -
          V      3  23   2  s  1/2     -42.999480     2     4    core     -
          V      3  23   2  p  1/2     -36.123801
          V      3  23   2  p  3/2     -35.603510     6    10    core     -
          V      3  23   3  s  1/2      -3.944370     2    12    core     -
          V      3  23   3  p  1/2      -2.087653
          V      3  23   3  p  3/2      -2.026159     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212048     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056889     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745152
          Cr     4  24   2  p  3/2     -40.111556     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495673     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465083
          Cr     4  24   3  p  3/2      -2.388337     6    18    core     -

          Al     5  13   1  s  1/2    -109.397529     2     2    core     -
          Al     5  13   2  s  1/2      -6.758095     2     4    core     -
          Al     5  13   2  p  1/2      -4.001275
          Al     5  13   2  p  3/2      -3.968937     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636492     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148069     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703812
          Ti     6  22   2  p  3/2     -31.280816     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382438     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697728
          Ti     6  22   3  p  3/2      -1.649547     6    18    core     -

          V      7  23   1  s  1/2    -392.043860     2     2    core     -
          V      7  23   2  s  1/2     -42.999480     2     4    core     -
          V      7  23   2  p  1/2     -36.123801
          V      7  23   2  p  3/2     -35.603510     6    10    core     -
          V      7  23   3  s  1/2      -3.944370     2    12    core     -
          V      7  23   3  p  1/2      -2.087653
          V      7  23   3  p  3/2      -2.026159     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212048     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056889     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745152
          Cr     8  24   2  p  3/2     -40.111556     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495673     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465083
          Cr     8  24   3  p  3/2      -2.388337     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752913      -345273.310    -0.997
   1   1s1/2  1/2  -1   2    -109.39752963       345273.309     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75809470       -23343.666    -1.000
   1   2s1/2  1/2  -1   2      -6.75809528        23343.665     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96893643        -3545.449    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893667        -1181.795    -0.333
   1   2p1/2 -1/2   1   6      -4.00127463        -6007.846     0.333
   1   2p3/2  1/2  -2   6      -3.96893690         1181.838     0.333
   1   2p1/2  1/2   1   2      -4.00127440         6007.803    -0.333
   1   2p3/2  3/2  -2   2      -3.96893713         3545.449     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    -355.63649165     -1761354.673    -0.992
   2   1s1/2  1/2  -1   1    -355.63649142      1761354.673     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14806569      -154129.343    -0.999
   2   2s1/2  1/2  -1   2     -38.14807185       154129.308     0.999
                                                     -0.035     0.000

   2   2p3/2 -3/2  -2  10     -31.28081400       -25846.192    -0.998
   2   2p3/2 -1/2  -2   3     -31.28081559        -8615.315    -0.333
   2   2p1/2 -1/2   1   5     -31.70381240       -45067.683     0.332
   2   2p3/2  1/2  -2   7     -31.28081717         8615.477     0.333
   2   2p1/2  1/2   1   2     -31.70381085        45067.527    -0.332
   2   2p3/2  3/2  -2   2     -31.28081875        25846.186     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38242909       -21239.032    -1.000
   2   3s1/2  1/2  -1   3      -3.38244739        21239.036     1.000
                                                      0.005    -0.000

   2   3p3/2 -3/2  -2  14      -1.64953761        -2970.487    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954363         -989.850    -0.334
   2   3p1/2 -1/2   1   5      -1.69773090        -5194.454     0.333
   2   3p3/2  1/2  -2   3      -1.64954966          990.475     0.333
   2   3p1/2  1/2   1   3      -1.69772486         5193.827    -0.333
   2   3p3/2  3/2  -2   3      -1.64955568         2970.488     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04386027     -2023733.464    -0.991
   3   1s1/2  1/2  -1   1    -392.04386041      2023733.469     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.99950220      -180157.880    -0.998
   3   2s1/2  1/2  -1   2     -42.99945862       180158.124     0.998
                                                      0.243    -0.000

   3   2p3/2 -3/2  -2   9     -35.60352737       -30276.023    -0.998
   3   2p3/2 -1/2  -2   4     -35.60351597       -10092.570    -0.333
   3   2p1/2 -1/2   1   5     -36.12379570       -53012.842     0.332
   3   2p3/2  1/2  -2   3     -35.60350458        10091.459     0.333
   3   2p1/2  1/2   1   3     -36.12380685        53013.912    -0.332
   3   2p3/2  3/2  -2   2     -35.60349318        30276.064     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94442707       -25400.934    -1.000
   3   3s1/2  1/2  -1   3      -3.94431390        25400.853     1.000
                                                     -0.081     0.000

   3   3p3/2 -3/2  -2  14      -2.02621383        -3602.376    -1.000
   3   3p3/2 -1/2  -2   4      -2.02617692        -1202.614    -0.332
   3   3p1/2 -1/2   1   5      -2.08763464        -6325.620     0.331
   3   3p3/2  1/2  -2   3      -2.02614006         1198.973     0.335
   3   3p1/2  1/2   1   3      -2.08767162         6329.280    -0.335
   3   3p3/2  3/2  -2   3      -2.02610324         3602.357     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000031

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21204798     -2312160.904    -0.990
   4   1s1/2  1/2  -1   1    -430.21204796      2312160.905     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05688786      -209109.810    -0.998
   4   2s1/2  1/2  -1   2     -48.05689021       209109.797     0.998
                                                     -0.013     0.000

   4   2p3/2 -3/2  -2   9     -40.11155510       -35186.702    -0.998
   4   2p3/2 -1/2  -2   3     -40.11155571       -11728.872    -0.333
   4   2p1/2 -1/2   1   5     -40.74515255       -61883.420     0.332
   4   2p3/2  1/2  -2   7     -40.11155631        11728.928     0.333
   4   2p1/2  1/2   1   2     -40.74515196        61883.366    -0.332
   4   2p3/2  3/2  -2   2     -40.11155691        35186.700     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566978       -29946.317    -1.000
   4   3s1/2  1/2  -1   3      -4.49567590        29946.317     1.000
                                                     -0.000     0.000

   4   3p3/2 -3/2  -2  14      -2.38833348        -4286.131    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833553        -1428.614    -0.333
   4   3p1/2 -1/2   1   5      -2.46508372        -7565.326     0.333
   4   3p3/2  1/2  -2   2      -2.38833757         1428.806     0.333
   4   3p1/2  1/2   1   2      -2.46508168         7565.134    -0.333
   4   3p3/2  3/2  -2   2      -2.38833961         4286.131     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    -109.39752912      -345273.310    -0.997
   5   1s1/2  1/2  -1   2    -109.39752963       345273.309     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.75809469       -23343.666    -1.000
   5   2s1/2  1/2  -1   2      -6.75809527        23343.665     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.96893643        -3545.449    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893666        -1181.795    -0.333
   5   2p1/2 -1/2   1   6      -4.00127463        -6007.846     0.333
   5   2p3/2  1/2  -2   6      -3.96893689         1181.838     0.333
   5   2p1/2  1/2   1   2      -4.00127439         6007.803    -0.333
   5   2p3/2  3/2  -2   2      -3.96893713         3545.449     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    -355.63649164     -1761354.673    -0.992
   6   1s1/2  1/2  -1   1    -355.63649141      1761354.673     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.14806568      -154129.343    -0.999
   6   2s1/2  1/2  -1   2     -38.14807184       154129.308     0.999
                                                     -0.035     0.000

   6   2p3/2 -3/2  -2  10     -31.28081399       -25846.192    -0.998
   6   2p3/2 -1/2  -2   3     -31.28081558        -8615.315    -0.333
   6   2p1/2 -1/2   1   5     -31.70381239       -45067.683     0.332
   6   2p3/2  1/2  -2   7     -31.28081716         8615.477     0.333
   6   2p1/2  1/2   1   2     -31.70381084        45067.527    -0.332
   6   2p3/2  3/2  -2   2     -31.28081874        25846.186     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38242908       -21239.032    -1.000
   6   3s1/2  1/2  -1   3      -3.38244739        21239.036     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -1.64953760        -2970.487    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954362         -989.850    -0.334
   6   3p1/2 -1/2   1   5      -1.69773089        -5194.454     0.333
   6   3p3/2  1/2  -2   3      -1.64954965          990.475     0.333
   6   3p1/2  1/2   1   3      -1.69772485         5193.827    -0.333
   6   3p3/2  3/2  -2   3      -1.64955567         2970.488     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000012

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04386026     -2023733.464    -0.991
   7   1s1/2  1/2  -1   1    -392.04386040      2023733.469     0.991
                                                      0.006    -0.000

   7   2s1/2 -1/2  -1   7     -42.99950219      -180157.880    -0.998
   7   2s1/2  1/2  -1   2     -42.99945861       180158.124     0.998
                                                      0.243    -0.000

   7   2p3/2 -3/2  -2   9     -35.60352735       -30276.023    -0.998
   7   2p3/2 -1/2  -2   4     -35.60351596       -10092.570    -0.333
   7   2p1/2 -1/2   1   5     -36.12379569       -53012.842     0.332
   7   2p3/2  1/2  -2   3     -35.60350457        10091.459     0.333
   7   2p1/2  1/2   1   3     -36.12380684        53013.912    -0.332
   7   2p3/2  3/2  -2   2     -35.60349317        30276.064     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94442706       -25400.934    -1.000
   7   3s1/2  1/2  -1   3      -3.94431389        25400.853     1.000
                                                     -0.081     0.000

   7   3p3/2 -3/2  -2  14      -2.02621382        -3602.376    -1.000
   7   3p3/2 -1/2  -2   4      -2.02617691        -1202.614    -0.332
   7   3p1/2 -1/2   1   5      -2.08763463        -6325.620     0.331
   7   3p3/2  1/2  -2   3      -2.02614005         1198.973     0.335
   7   3p1/2  1/2   1   3      -2.08767161         6329.280    -0.335
   7   3p3/2  3/2  -2   3      -2.02610323         3602.357     1.000
                                                     -0.000     0.000

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


          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    -430.21204806     -2312160.904    -0.990
   8   1s1/2  1/2  -1   1    -430.21204803      2312160.905     0.990
                                                      0.000    -0.000

   8   2s1/2 -1/2  -1   7     -48.05688794      -209109.810    -0.998
   8   2s1/2  1/2  -1   2     -48.05689028       209109.797     0.998
                                                     -0.013     0.000

   8   2p3/2 -3/2  -2   9     -40.11155518       -35186.702    -0.998
   8   2p3/2 -1/2  -2   3     -40.11155578       -11728.872    -0.333
   8   2p1/2 -1/2   1   5     -40.74515262       -61883.420     0.332
   8   2p3/2  1/2  -2   7     -40.11155639        11728.928     0.333
   8   2p1/2  1/2   1   2     -40.74515203        61883.366    -0.332
   8   2p3/2  3/2  -2   2     -40.11155699        35186.700     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566984       -29946.317    -1.000
   8   3s1/2  1/2  -1   3      -4.49567596        29946.317     1.000
                                                     -0.000     0.000

   8   3p3/2 -3/2  -2  14      -2.38833354        -4286.131    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833558        -1428.614    -0.333
   8   3p1/2 -1/2   1   5      -2.46508377        -7565.326     0.333
   8   3p3/2  1/2  -2   2      -2.38833762         1428.806     0.333
   8   3p1/2  1/2   1   2      -2.46508173         7565.134    -0.333
   8   3p3/2  3/2  -2   2      -2.38833966         4286.131     1.000
                                                      0.000    -0.000

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


          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       -0.0319076239
                  INT       -0.0319076239     RAT   1.0000000000
 IT   1  spin     DNS        0.0000003741
                  INT        0.0000003741     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000727
                  INT       -0.0000000727     RAT   0.9999999997
 IT   2  charge   DNS       -0.0407177331
                  INT       -0.0407177331     RAT   1.0000000000
 IT   2  spin     DNS        0.0000016630
                  INT        0.0000016630     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000002358
                  INT        0.0000002358     RAT   0.9999999999
 IT   3  charge   DNS       -0.0225176231
                  INT       -0.0225176231     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000233671
                  INT       -0.0000233671     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000018977
                  INT        0.0000018977     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011949979
                  INT       -0.0011949979     RAT   1.0000000000
 IT   4  spin     DNS        0.0000110004
                  INT        0.0000110004     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000005752
                  INT        0.0000005752     RAT   1.0000000001
 IT   5  charge   DNS       -0.0319076240
                  INT       -0.0319076240     RAT   1.0000000000
 IT   5  spin     DNS        0.0000003741
                  INT        0.0000003741     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000727
                  INT       -0.0000000727     RAT   1.0000000001
 IT   6  charge   DNS       -0.0407177342
                  INT       -0.0407177342     RAT   1.0000000000
 IT   6  spin     DNS        0.0000016630
                  INT        0.0000016630     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002358
                  INT        0.0000002358     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225176163
                  INT       -0.0225176163     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000233672
                  INT       -0.0000233672     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000018977
                  INT        0.0000018977     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011949524
                  INT       -0.0011949524     RAT   1.0000000000
 IT   8  spin     DNS        0.0000110002
                  INT        0.0000110002     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000005752
                  INT        0.0000005752     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999820151
 <SCF>:     TOTDOSEF    33.7961226462  TOTDOSEFX   33.7961226462

 <CHRDNS>:  TOTNOS       8.9999820151  DQ          -0.0000179849
 <CHRDNS>:  TOTDOS      33.7961226462  TOTDOSX     33.7961226462


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001798 els.
 E_F CORRECTION      0.00000053
 NEW FERMI ENERGY    0.69782416


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.00
  p    1.7483   1.5396    0.0003   0.0000  -0.00000  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00001 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0004   0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.28063224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.03
  p    2.6961   0.6912    0.0004  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8600   2.5961    0.0017   0.0001   0.00005  0.00000    -0.00 cor   -0.03
  f    0.4144   0.0673    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0022   0.0001   0.00005  0.00000     0.04 v+c    0.01
 E_band         2.18727839 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.17
  p    2.5615   0.7541    0.0005  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5877    0.0026  -0.0011  -0.00025  0.00002     0.01 cor    0.17
  f    0.3978   0.0641    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.7502   5.0069    0.0032  -0.0011  -0.00025  0.00002    -0.08 v+c    0.09
 E_band         2.83504268 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.01
  p    2.5278   0.7902    0.0004  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3108   4.6044    0.0010   0.0002   0.00008  0.00000     0.00 cor   -0.01
  f    0.3822   0.0612    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.4526   6.0875    0.0015   0.0002   0.00008  0.00000     0.03 v+c    0.02
 E_band         3.48108387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.00
  p    1.7483   1.5396    0.0003   0.0000  -0.00000  0.00000    -0.00 ns    -0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00001 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0004   0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.28063224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.03
  p    2.6961   0.6912    0.0004  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8600   2.5961    0.0017   0.0001   0.00005  0.00000    -0.00 cor   -0.03
  f    0.4144   0.0673    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0022   0.0001   0.00005  0.00000     0.04 v+c    0.01
 E_band         2.18727834 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.17
  p    2.5615   0.7541    0.0005  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5877    0.0026  -0.0011  -0.00025  0.00002     0.01 cor    0.17
  f    0.3978   0.0641    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.7502   5.0069    0.0032  -0.0011  -0.00025  0.00002    -0.08 v+c    0.09
 E_band         2.83504263 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.01
  p    2.5278   0.7902    0.0004  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3108   4.6044    0.0010   0.0002   0.00008  0.00000     0.00 cor   -0.01
  f    0.3822   0.0612    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.4526   6.0875    0.0015   0.0002   0.00008  0.00000     0.03 v+c    0.02
 E_band         3.48108479 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7961   9.0000            -0.0004            0.00001
 E_band         4.89201880 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991647577571440     
 <SCF>:   QEL    21.913899968707312     
 <SCF>:   QEL    23.006918508676179     
 <SCF>:   QEL    24.087533261753343     
 <SCF>:   QEL    12.991647552363137     
 <SCF>:   QEL    21.913899857009220     
 <SCF>:   QEL    23.006918376106917     
 <SCF>:   QEL    24.087534897812464     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99165  -0.00835   0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610   0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692   0.00000    1  -0.00000   0.00000
       4   721  24  24.08753   0.08753   0.00000    1  -0.00000   0.00000
       5   721  13  12.99165  -0.00835   0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610   0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08753   0.08753   0.00000    2   0.00000  -0.00000

     total energy       -3090.29809728

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  8.9064D-05     B =  8.9326D-06
     rms-error for type  2:  V =  1.2746D-05     B =  4.3530D-05
     rms-error for type  3:  V =  1.0472D-05     B =  1.3392D-04
     rms-error for type  4:  V =  8.3170D-05     B =  6.1007D-06
     rms-error for type  5:  V =  8.5146D-05     B =  8.9327D-06
     rms-error for type  6:  V =  1.7233D-05     B =  4.3530D-05
     rms-error for type  7:  V =  6.2574D-06     B =  1.3392D-04
     rms-error for type  8:  V =  6.6755D-05     B =  6.1008D-06
     iter.  49     average:  V =  8.9064D-05     B =  1.3392D-04

     execution time for last iteration        11.110 sec


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


 *******************************************************************************
  49 ERR 0.891E-04 0.134E-03 EF  0.69782  0.00000 D  33.796 M  -0.0004   0.0000
     ETOT      -3090.29809728    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397531     2     2    core     -
          Al     1  13   2  s  1/2      -6.758093     2     4    core     -
          Al     1  13   2  p  1/2      -4.001273
          Al     1  13   2  p  3/2      -3.968935     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636492     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148069     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703812
          Ti     2  22   2  p  3/2     -31.280817     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382438     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697727
          Ti     2  22   3  p  3/2      -1.649546     6    18    core     -

          V      3  23   1  s  1/2    -392.043860     2     2    core     -
          V      3  23   2  s  1/2     -42.999481     2     4    core     -
          V      3  23   2  p  1/2     -36.123802
          V      3  23   2  p  3/2     -35.603511     6    10    core     -
          V      3  23   3  s  1/2      -3.944370     2    12    core     -
          V      3  23   3  p  1/2      -2.087653
          V      3  23   3  p  3/2      -2.026158     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212049     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056891     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745154
          Cr     4  24   2  p  3/2     -40.111558     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495672     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465082
          Cr     4  24   3  p  3/2      -2.388336     6    18    core     -

          Al     5  13   1  s  1/2    -109.397531     2     2    core     -
          Al     5  13   2  s  1/2      -6.758093     2     4    core     -
          Al     5  13   2  p  1/2      -4.001273
          Al     5  13   2  p  3/2      -3.968935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636492     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148069     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703812
          Ti     6  22   2  p  3/2     -31.280817     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382438     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697727
          Ti     6  22   3  p  3/2      -1.649546     6    18    core     -

          V      7  23   1  s  1/2    -392.043860     2     2    core     -
          V      7  23   2  s  1/2     -42.999481     2     4    core     -
          V      7  23   2  p  1/2     -36.123802
          V      7  23   2  p  3/2     -35.603511     6    10    core     -
          V      7  23   3  s  1/2      -3.944370     2    12    core     -
          V      7  23   3  p  1/2      -2.087653
          V      7  23   3  p  3/2      -2.026158     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212049     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056891     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745154
          Cr     8  24   2  p  3/2     -40.111558     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495672     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465082
          Cr     8  24   3  p  3/2      -2.388336     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39753053      -345273.314    -0.997
   1   1s1/2  1/2  -1   2    -109.39753091       345273.314     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75809306       -23343.665    -1.000
   1   2s1/2  1/2  -1   2      -6.75809349        23343.665     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96893489        -3545.449    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893506        -1181.800    -0.333
   1   2p1/2 -1/2   1   6      -4.00127297        -6007.840     0.333
   1   2p3/2  1/2  -2   2      -3.96893523         1181.832     0.333
   1   2p1/2  1/2   1   2      -4.00127280         6007.809    -0.333
   1   2p3/2  3/2  -2   2      -3.96893541         3545.449     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -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    -355.63649220     -1761354.673    -0.992
   2   1s1/2  1/2  -1   1    -355.63649201      1761354.673     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14806686      -154129.341    -0.999
   2   2s1/2  1/2  -1   2     -38.14807180       154129.312     0.999
                                                     -0.028     0.000

   2   2p3/2 -3/2  -2  10     -31.28081504       -25846.192    -0.998
   2   2p3/2 -1/2  -2   3     -31.28081632        -8615.331    -0.333
   2   2p1/2 -1/2   1   5     -31.70381282       -45067.668     0.332
   2   2p3/2  1/2  -2   2     -31.28081759         8615.461     0.333
   2   2p1/2  1/2   1   2     -31.70381158        45067.543    -0.332
   2   2p3/2  3/2  -2   2     -31.28081886        25846.187     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38243042       -21239.032    -1.000
   2   3s1/2  1/2  -1   3      -3.38244514        21239.036     1.000
                                                      0.004    -0.000

   2   3p3/2 -3/2  -2  14      -1.64953892        -2970.487    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954377         -989.911    -0.334
   2   3p1/2 -1/2   1   5      -1.69772985        -5194.392     0.333
   2   3p3/2  1/2  -2   3      -1.64954861          990.414     0.333
   2   3p1/2  1/2   1   3      -1.69772500         5193.888    -0.333
   2   3p3/2  3/2  -2   3      -1.64955345         2970.488     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04386034     -2023733.463    -0.991
   3   1s1/2  1/2  -1   1    -392.04386046      2023733.469     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99950013      -180157.896    -0.998
   3   2s1/2  1/2  -1   2     -42.99946178       180158.110     0.998
                                                      0.214    -0.000

   3   2p3/2 -3/2  -2   9     -35.60352583       -30276.026    -0.998
   3   2p3/2 -1/2  -2   4     -35.60351580       -10092.504    -0.333
   3   2p1/2 -1/2   1   5     -36.12379688       -53012.907     0.332
   3   2p3/2  1/2  -2   3     -35.60350577        10091.526     0.333
   3   2p1/2  1/2   1   3     -36.12380670        53013.848    -0.332
   3   2p3/2  3/2  -2   2     -35.60349574        30276.062     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94441977       -25400.930    -1.000
   3   3s1/2  1/2  -1   3      -3.94432015        25400.858     1.000
                                                     -0.071     0.000

   3   3p3/2 -3/2  -2  14      -2.02620670        -3602.375    -1.000
   3   3p3/2 -1/2  -2   3      -2.02617421        -1202.395    -0.332
   3   3p1/2 -1/2   1   5      -2.08763633        -6325.840     0.332
   3   3p3/2  1/2  -2   3      -2.02614176         1199.190     0.335
   3   3p1/2  1/2   1   3      -2.08766888         6329.062    -0.334
   3   3p3/2  3/2  -2   3      -2.02610935         3602.359     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:  0.00000027

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21204914     -2312160.901    -0.990
   4   1s1/2  1/2  -1   1    -430.21204914      2312160.901     0.990
                                                      0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05688914      -209109.817    -0.998
   4   2s1/2  1/2  -1   2     -48.05689294       209109.796     0.998
                                                     -0.021     0.000

   4   2p3/2 -3/2  -2   9     -40.11155655       -35186.703    -0.998
   4   2p3/2 -1/2  -2   3     -40.11155754       -11728.855    -0.333
   4   2p1/2 -1/2   1   5     -40.74515476       -61883.438     0.332
   4   2p3/2  1/2  -2   7     -40.11155852        11728.946     0.333
   4   2p1/2  1/2   1   2     -40.74515380        61883.350    -0.332
   4   2p3/2  3/2  -2   2     -40.11155951        35186.699     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566766       -29946.314    -1.000
   4   3s1/2  1/2  -1   3      -4.49567681        29946.322     1.000
                                                      0.008    -0.000

   4   3p3/2 -3/2  -2  14      -2.38833151        -4286.130    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833448        -1428.570    -0.333
   4   3p1/2 -1/2   1   5      -2.46508361        -7565.371     0.333
   4   3p3/2  1/2  -2   3      -2.38833745         1428.850     0.333
   4   3p1/2  1/2   1   3      -2.46508062         7565.089    -0.333
   4   3p3/2  3/2  -2   3      -2.38834042         4286.132     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    -109.39753052      -345273.314    -0.997
   5   1s1/2  1/2  -1   2    -109.39753090       345273.314     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75809305       -23343.665    -1.000
   5   2s1/2  1/2  -1   2      -6.75809348        23343.665     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.96893487        -3545.449    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893505        -1181.800    -0.333
   5   2p1/2 -1/2   1   6      -4.00127296        -6007.840     0.333
   5   2p3/2  1/2  -2   2      -3.96893522         1181.832     0.333
   5   2p1/2  1/2   1   2      -4.00127278         6007.809    -0.333
   5   2p3/2  3/2  -2   2      -3.96893539         3545.449     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    -355.63649218     -1761354.673    -0.992
   6   1s1/2  1/2  -1   1    -355.63649199      1761354.673     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.14806683      -154129.341    -0.999
   6   2s1/2  1/2  -1   2     -38.14807178       154129.312     0.999
                                                     -0.028     0.000

   6   2p3/2 -3/2  -2  10     -31.28081502       -25846.192    -0.998
   6   2p3/2 -1/2  -2   3     -31.28081629        -8615.331    -0.333
   6   2p1/2 -1/2   1   5     -31.70381280       -45067.668     0.332
   6   2p3/2  1/2  -2   2     -31.28081757         8615.461     0.333
   6   2p1/2  1/2   1   2     -31.70381156        45067.543    -0.332
   6   2p3/2  3/2  -2   2     -31.28081884        25846.187     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38243040       -21239.032    -1.000
   6   3s1/2  1/2  -1   3      -3.38244512        21239.036     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.64953890        -2970.487    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954375         -989.911    -0.334
   6   3p1/2 -1/2   1   5      -1.69772983        -5194.392     0.333
   6   3p3/2  1/2  -2   3      -1.64954859          990.414     0.333
   6   3p1/2  1/2   1   3      -1.69772498         5193.888    -0.333
   6   3p3/2  3/2  -2   3      -1.64955343         2970.488     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000010

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04386031     -2023733.463    -0.991
   7   1s1/2  1/2  -1   1    -392.04386044      2023733.469     0.991
                                                      0.005    -0.000

   7   2s1/2 -1/2  -1   7     -42.99950011      -180157.896    -0.998
   7   2s1/2  1/2  -1   2     -42.99946175       180158.110     0.998
                                                      0.214    -0.000

   7   2p3/2 -3/2  -2   9     -35.60352580       -30276.026    -0.998
   7   2p3/2 -1/2  -2   4     -35.60351578       -10092.504    -0.333
   7   2p1/2 -1/2   1   5     -36.12379686       -53012.907     0.332
   7   2p3/2  1/2  -2   3     -35.60350575        10091.526     0.333
   7   2p1/2  1/2   1   3     -36.12380667        53013.848    -0.332
   7   2p3/2  3/2  -2   2     -35.60349572        30276.062     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94441975       -25400.930    -1.000
   7   3s1/2  1/2  -1   3      -3.94432013        25400.858     1.000
                                                     -0.071     0.000

   7   3p3/2 -3/2  -2  14      -2.02620668        -3602.375    -1.000
   7   3p3/2 -1/2  -2   3      -2.02617419        -1202.395    -0.332
   7   3p1/2 -1/2   1   5      -2.08763631        -6325.840     0.332
   7   3p3/2  1/2  -2   3      -2.02614174         1199.190     0.335
   7   3p1/2  1/2   1   3      -2.08766886         6329.062    -0.334
   7   3p3/2  3/2  -2   3      -2.02610933         3602.359     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000027

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21204930     -2312160.901    -0.990
   8   1s1/2  1/2  -1   1    -430.21204930      2312160.901     0.990
                                                      0.000     0.000

   8   2s1/2 -1/2  -1   7     -48.05688930      -209109.817    -0.998
   8   2s1/2  1/2  -1   2     -48.05689309       209109.796     0.998
                                                     -0.021     0.000

   8   2p3/2 -3/2  -2   9     -40.11155671       -35186.703    -0.998
   8   2p3/2 -1/2  -2   3     -40.11155770       -11728.855    -0.333
   8   2p1/2 -1/2   1   5     -40.74515492       -61883.438     0.332
   8   2p3/2  1/2  -2   7     -40.11155868        11728.946     0.333
   8   2p1/2  1/2   1   2     -40.74515395        61883.350    -0.332
   8   2p3/2  3/2  -2   2     -40.11155966        35186.699     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566778       -29946.314    -1.000
   8   3s1/2  1/2  -1   3      -4.49567693        29946.322     1.000
                                                      0.008    -0.000

   8   3p3/2 -3/2  -2  14      -2.38833162        -4286.130    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833460        -1428.570    -0.333
   8   3p1/2 -1/2   1   5      -2.46508373        -7565.371     0.333
   8   3p3/2  1/2  -2   3      -2.38833757         1428.850     0.333
   8   3p1/2  1/2   1   3      -2.46508074         7565.089    -0.333
   8   3p3/2  3/2  -2   3      -2.38834054         4286.132     1.000
                                                      0.000    -0.000

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


          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       -0.0319076384
                  INT       -0.0319076384     RAT   1.0000000000
 IT   1  spin     DNS        0.0000002907
                  INT        0.0000002907     RAT   0.9999999999
 IT   1  orbital  DNS       -0.0000000643
                  INT       -0.0000000643     RAT   1.0000000014
 IT   2  charge   DNS       -0.0407176057
                  INT       -0.0407176057     RAT   1.0000000000
 IT   2  spin     DNS        0.0000010038
                  INT        0.0000010038     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000002004
                  INT        0.0000002004     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225175768
                  INT       -0.0225175768     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000209295
                  INT       -0.0000209295     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000016533
                  INT        0.0000016533     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011950552
                  INT       -0.0011950552     RAT   1.0000000000
 IT   4  spin     DNS        0.0000100388
                  INT        0.0000100388     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004811
                  INT        0.0000004811     RAT   0.9999999999
 IT   5  charge   DNS       -0.0319076384
                  INT       -0.0319076384     RAT   1.0000000000
 IT   5  spin     DNS        0.0000002907
                  INT        0.0000002907     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000643
                  INT       -0.0000000643     RAT   1.0000000004
 IT   6  charge   DNS       -0.0407176079
                  INT       -0.0407176079     RAT   1.0000000000
 IT   6  spin     DNS        0.0000010038
                  INT        0.0000010038     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002004
                  INT        0.0000002004     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225175628
                  INT       -0.0225175628     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000209296
                  INT       -0.0000209296     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000016533
                  INT        0.0000016533     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011949623
                  INT       -0.0011949623     RAT   1.0000000000
 IT   8  spin     DNS        0.0000100386
                  INT        0.0000100386     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000004811
                  INT        0.0000004811     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999895189
 <SCF>:     TOTDOSEF    33.7960223192  TOTDOSEFX   33.7960223192

 <CHRDNS>:  TOTNOS       8.9999895189  DQ          -0.0000104811
 <CHRDNS>:  TOTDOS      33.7960223192  TOTDOSX     33.7960223192


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001048 els.
 E_F CORRECTION      0.00000031
 NEW FERMI ENERGY    0.69782447


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.00
  p    1.7483   1.5396    0.0002   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00001 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0003   0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.28063291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.02
  p    2.6960   0.6912    0.0004  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0015   0.0001   0.00005  0.00000    -0.00 cor   -0.02
  f    0.4144   0.0673    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0019   0.0001   0.00005  0.00000     0.03 v+c    0.01
 E_band         2.18727956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.15
  p    2.5615   0.7541    0.0004  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5877    0.0023  -0.0009  -0.00021  0.00002     0.01 cor    0.15
  f    0.3978   0.0641    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.7501   5.0069    0.0028  -0.0010  -0.00022  0.00002    -0.07 v+c    0.08
 E_band         2.83504355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.01
  p    2.5278   0.7902    0.0004  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3107   4.6044    0.0008   0.0002   0.00009  0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.4525   6.0875    0.0013   0.0002   0.00009  0.00000     0.03 v+c    0.01
 E_band         3.48108546 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.00
  p    1.7483   1.5396    0.0002   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00001 -0.00000     0.00 cor   -0.00
  f    0.3858   0.0607    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0003   0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.28063290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.02
  p    2.6960   0.6912    0.0004  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0015   0.0001   0.00005  0.00000    -0.00 cor   -0.02
  f    0.4144   0.0673    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0019   0.0001   0.00005  0.00000     0.03 v+c    0.01
 E_band         2.18727945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.15
  p    2.5615   0.7541    0.0004  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5877    0.0023  -0.0009  -0.00021  0.00002     0.01 cor    0.15
  f    0.3978   0.0641    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.7501   5.0069    0.0028  -0.0010  -0.00022  0.00002    -0.07 v+c    0.08
 E_band         2.83504344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.01
  p    2.5278   0.7902    0.0004  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.3107   4.6044    0.0008   0.0002   0.00009  0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.4525   6.0875    0.0013   0.0002   0.00009  0.00000     0.03 v+c    0.01
 E_band         3.48108735 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7960   9.0000            -0.0003            0.00001
 E_band         4.89202116 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991646523076472     
 <SCF>:   QEL    21.913900265811527     
 <SCF>:   QEL    23.006917886786766     
 <SCF>:   QEL    24.087533930031412     
 <SCF>:   QEL    12.991646471723671     
 <SCF>:   QEL    21.913900037388174     
 <SCF>:   QEL    23.006917618751526     
 <SCF>:   QEL    24.087537266430463     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99165  -0.00835  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08753   0.08753   0.00000    1  -0.00000   0.00000
       5   721  13  12.99165  -0.00835   0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610   0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754   0.00000    2   0.00000  -0.00000

     total energy       -3090.29809728

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  6.9501D-05     B =  5.5311D-06
     rms-error for type  2:  V =  8.2640D-06     B =  3.6506D-05
     rms-error for type  3:  V =  6.6866D-06     B =  1.1671D-04
     rms-error for type  4:  V =  6.8646D-05     B =  9.4620D-06
     rms-error for type  5:  V =  6.1707D-05     B =  5.5311D-06
     rms-error for type  6:  V =  1.7070D-05     B =  3.6506D-05
     rms-error for type  7:  V =  7.7433D-06     B =  1.1671D-04
     rms-error for type  8:  V =  3.5146D-05     B =  9.4620D-06
     iter.  50     average:  V =  6.9501D-05     B =  1.1671D-04

     execution time for last iteration        11.126 sec


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


 *******************************************************************************
  50 ERR 0.695E-04 0.117E-03 EF  0.69782  0.00000 D  33.796 M  -0.0003   0.0000
     ETOT      -3090.29809728    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397534     2     2    core     -
          Al     1  13   2  s  1/2      -6.758089     2     4    core     -
          Al     1  13   2  p  1/2      -4.001269
          Al     1  13   2  p  3/2      -3.968931     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636494     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148071     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703814
          Ti     2  22   2  p  3/2     -31.280819     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382437     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043861     2     2    core     -
          V      3  23   2  s  1/2     -42.999483     2     4    core     -
          V      3  23   2  p  1/2     -36.123804
          V      3  23   2  p  3/2     -35.603513     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212053     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056897     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745160
          Cr     4  24   2  p  3/2     -40.111564     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397534     2     2    core     -
          Al     5  13   2  s  1/2      -6.758089     2     4    core     -
          Al     5  13   2  p  1/2      -4.001269
          Al     5  13   2  p  3/2      -3.968931     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636494     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148071     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703814
          Ti     6  22   2  p  3/2     -31.280819     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382437     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043861     2     2    core     -
          V      7  23   2  s  1/2     -42.999483     2     4    core     -
          V      7  23   2  p  1/2     -36.123804
          V      7  23   2  p  3/2     -35.603513     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212053     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056897     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745160
          Cr     8  24   2  p  3/2     -40.111564     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39753436      -345273.326    -0.997
   1   1s1/2  1/2  -1   1    -109.39753439       345273.326     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75808892       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75808896        23343.664     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893099        -3545.449    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893100        -1181.816    -0.333
   1   2p1/2 -1/2   1   6      -4.00126875        -6007.826     0.333
   1   2p3/2  1/2  -2   2      -3.96893101         1181.817     0.333
   1   2p1/2  1/2   1   2      -4.00126874         6007.824    -0.333
   1   2p3/2  3/2  -2   1      -3.96893102         3545.449     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63649380     -1761354.673    -0.992
   2   1s1/2  1/2  -1   1    -355.63649372      1761354.673     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14807018      -154129.335    -0.999
   2   2s1/2  1/2  -1   2     -38.14807182       154129.326     0.999
                                                     -0.009     0.000

   2   2p3/2 -3/2  -2  10     -31.28081804       -25846.190    -0.998
   2   2p3/2 -1/2  -2   3     -31.28081846        -8615.375    -0.333
   2   2p1/2 -1/2   1   5     -31.70381413       -45067.627     0.332
   2   2p3/2  1/2  -2  62     -31.28081887         8615.418     0.333
   2   2p1/2  1/2   1   2     -31.70381372        45067.586    -0.332
   2   2p3/2  3/2  -2   2     -31.28081929        25846.189     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38243427       -21239.034    -1.000
   2   3s1/2  1/2  -1   3      -3.38243915        21239.035     1.000
                                                      0.001    -0.000

   2   3p3/2 -3/2  -2  14      -1.64954271        -2970.487    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954432         -990.079    -0.333
   2   3p1/2 -1/2   1   5      -1.69772716        -5194.224     0.333
   2   3p3/2  1/2  -2   2      -1.64954593          990.246     0.333
   2   3p1/2  1/2   1   2      -1.69772555         5194.057    -0.333
   2   3p3/2  3/2  -2   2      -1.64954753         2970.488     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04386101     -2023733.463    -0.991
   3   1s1/2  1/2  -1   1    -392.04386109      2023733.466     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99949483      -180157.939    -0.998
   3   2s1/2  1/2  -1   2     -42.99947093       180158.072     0.998
                                                      0.133    -0.000

   3   2p3/2 -3/2  -2   9     -35.60352200       -30276.033    -0.998
   3   2p3/2 -1/2  -2   3     -35.60351575       -10092.319    -0.333
   3   2p1/2 -1/2   1   5     -36.12380057       -53013.084     0.332
   3   2p3/2  1/2  -2   2     -35.60350950        10091.710     0.333
   3   2p1/2  1/2   1   2     -36.12380668        53013.670    -0.332
   3   2p3/2  3/2  -2   2     -35.60350325        30276.055     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94440000       -25400.917    -1.000
   3   3s1/2  1/2  -1   3      -3.94433787        25400.873     1.000
                                                     -0.044     0.000

   3   3p3/2 -3/2  -2  14      -2.02618736        -3602.372    -1.000
   3   3p3/2 -1/2  -2   3      -2.02616711        -1201.790    -0.332
   3   3p1/2 -1/2   1   5      -2.08764141        -6326.449     0.332
   3   3p3/2  1/2  -2   3      -2.02614687         1199.791     0.334
   3   3p1/2  1/2   1   3      -2.08766172         6328.458    -0.334
   3   3p3/2  3/2  -2   3      -2.02612664         3602.362     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000017

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21205267     -2312160.894    -0.990
   4   1s1/2  1/2  -1   1    -430.21205272      2312160.892     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05689297      -209109.836    -0.998
   4   2s1/2  1/2  -1   2     -48.05690069       209109.792     0.998
                                                     -0.044     0.000

   4   2p3/2 -3/2  -2   9     -40.11156084       -35186.705    -0.998
   4   2p3/2 -1/2  -2   3     -40.11156286       -11728.807    -0.333
   4   2p1/2 -1/2   1   5     -40.74516110       -61883.485     0.332
   4   2p3/2  1/2  -2   2     -40.11156487        11728.994     0.333
   4   2p1/2  1/2   1   2     -40.74515913        61883.305    -0.332
   4   2p3/2  3/2  -2   2     -40.11156688        35186.698     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566233       -29946.307    -1.000
   4   3s1/2  1/2  -1   3      -4.49567966        29946.336     1.000
                                                      0.029    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832652        -4286.128    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833202        -1428.451    -0.333
   4   3p1/2 -1/2   1   5      -2.46508370        -7565.494     0.333
   4   3p3/2  1/2  -2   3      -2.38833752         1428.970     0.333
   4   3p1/2  1/2   1   3      -2.46507816         7564.968    -0.333
   4   3p3/2  3/2  -2   3      -2.38834302         4286.135     1.000
                                                     -0.000    -0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39753437      -345273.326    -0.997
   5   1s1/2  1/2  -1   1    -109.39753440       345273.326     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75808893       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75808897        23343.664     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893100        -3545.449    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893101        -1181.816    -0.333
   5   2p1/2 -1/2   1   6      -4.00126876        -6007.826     0.333
   5   2p3/2  1/2  -2   2      -3.96893101         1181.817     0.333
   5   2p1/2  1/2   1   2      -4.00126875         6007.824    -0.333
   5   2p3/2  3/2  -2   1      -3.96893102         3545.449     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    -355.63649381     -1761354.673    -0.992
   6   1s1/2  1/2  -1   1    -355.63649373      1761354.673     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14807019      -154129.335    -0.999
   6   2s1/2  1/2  -1   2     -38.14807183       154129.326     0.999
                                                     -0.009     0.000

   6   2p3/2 -3/2  -2  10     -31.28081805       -25846.190    -0.998
   6   2p3/2 -1/2  -2   3     -31.28081847        -8615.375    -0.333
   6   2p1/2 -1/2   1   5     -31.70381414       -45067.627     0.332
   6   2p3/2  1/2  -2  65     -31.28081888         8615.418     0.333
   6   2p1/2  1/2   1   2     -31.70381373        45067.586    -0.332
   6   2p3/2  3/2  -2   2     -31.28081930        25846.189     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38243428       -21239.034    -1.000
   6   3s1/2  1/2  -1   3      -3.38243916        21239.035     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.64954272        -2970.487    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954433         -990.079    -0.333
   6   3p1/2 -1/2   1   5      -1.69772717        -5194.224     0.333
   6   3p3/2  1/2  -2   2      -1.64954593          990.246     0.333
   6   3p1/2  1/2   1   2      -1.69772556         5194.057    -0.333
   6   3p3/2  3/2  -2   2      -1.64954754         2970.488     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    -392.04386102     -2023733.463    -0.991
   7   1s1/2  1/2  -1   1    -392.04386110      2023733.466     0.991
                                                      0.003    -0.000

   7   2s1/2 -1/2  -1   7     -42.99949484      -180157.939    -0.998
   7   2s1/2  1/2  -1   2     -42.99947094       180158.072     0.998
                                                      0.133    -0.000

   7   2p3/2 -3/2  -2   9     -35.60352201       -30276.033    -0.998
   7   2p3/2 -1/2  -2   3     -35.60351576       -10092.319    -0.333
   7   2p1/2 -1/2   1   5     -36.12380058       -53013.084     0.332
   7   2p3/2  1/2  -2   2     -35.60350951        10091.710     0.333
   7   2p1/2  1/2   1   2     -36.12380669        53013.670    -0.332
   7   2p3/2  3/2  -2   2     -35.60350326        30276.055     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94440001       -25400.917    -1.000
   7   3s1/2  1/2  -1   3      -3.94433788        25400.873     1.000
                                                     -0.044     0.000

   7   3p3/2 -3/2  -2  14      -2.02618737        -3602.372    -1.000
   7   3p3/2 -1/2  -2   3      -2.02616712        -1201.790    -0.332
   7   3p1/2 -1/2   1   5      -2.08764142        -6326.449     0.332
   7   3p3/2  1/2  -2   3      -2.02614688         1199.791     0.334
   7   3p1/2  1/2   1   3      -2.08766173         6328.458    -0.334
   7   3p3/2  3/2  -2   3      -2.02612665         3602.362     1.000
                                                     -0.000     0.000

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


          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    -430.21205260     -2312160.894    -0.990
   8   1s1/2  1/2  -1   1    -430.21205266      2312160.892     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05689290      -209109.836    -0.998
   8   2s1/2  1/2  -1   2     -48.05690062       209109.792     0.998
                                                     -0.044     0.000

   8   2p3/2 -3/2  -2   9     -40.11156078       -35186.705    -0.998
   8   2p3/2 -1/2  -2   3     -40.11156279       -11728.807    -0.333
   8   2p1/2 -1/2   1   5     -40.74516104       -61883.485     0.332
   8   2p3/2  1/2  -2   2     -40.11156480        11728.994     0.333
   8   2p1/2  1/2   1   2     -40.74515907        61883.305    -0.332
   8   2p3/2  3/2  -2   2     -40.11156682        35186.698     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566227       -29946.307    -1.000
   8   3s1/2  1/2  -1   3      -4.49567961        29946.336     1.000
                                                      0.029    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832647        -4286.128    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833197        -1428.451    -0.333
   8   3p1/2 -1/2   1   5      -2.46508365        -7565.494     0.333
   8   3p3/2  1/2  -2   3      -2.38833747         1428.970     0.333
   8   3p1/2  1/2   1   3      -2.46507811         7564.968    -0.333
   8   3p3/2  3/2  -2   3      -2.38834296         4286.134     1.000
                                                     -0.000    -0.000

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


          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       -0.0319075980
                  INT       -0.0319075980     RAT   1.0000000000
 IT   1  spin     DNS        0.0000000611
                  INT        0.0000000611     RAT   1.0000000004
 IT   1  orbital  DNS       -0.0000000410
                  INT       -0.0000000410     RAT   1.0000000012
 IT   2  charge   DNS       -0.0407177616
                  INT       -0.0407177616     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000007927
                  INT       -0.0000007927     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000001020
                  INT        0.0000001020     RAT   1.0000000002
 IT   3  charge   DNS       -0.0225176344
                  INT       -0.0225176344     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000141713
                  INT       -0.0000141713     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009778
                  INT        0.0000009778     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011949676
                  INT       -0.0011949676     RAT   1.0000000000
 IT   4  spin     DNS        0.0000073614
                  INT        0.0000073614     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002225
                  INT        0.0000002225     RAT   0.9999999995
 IT   5  charge   DNS       -0.0319075979
                  INT       -0.0319075979     RAT   1.0000000000
 IT   5  spin     DNS        0.0000000611
                  INT        0.0000000611     RAT   1.0000000006
 IT   5  orbital  DNS       -0.0000000410
                  INT       -0.0000000410     RAT   1.0000000024
 IT   6  charge   DNS       -0.0407177606
                  INT       -0.0407177606     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007927
                  INT       -0.0000007927     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001020
                  INT        0.0000001020     RAT   0.9999999999
 IT   7  charge   DNS       -0.0225176404
                  INT       -0.0225176404     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000141713
                  INT       -0.0000141713     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000009778
                  INT        0.0000009778     RAT   0.9999999999
 IT   8  charge   DNS       -0.0011950073
                  INT       -0.0011950073     RAT   1.0000000000
 IT   8  spin     DNS        0.0000073613
                  INT        0.0000073613     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000002225
                  INT        0.0000002225     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999769519
 <SCF>:     TOTDOSEF    33.7960653890  TOTDOSEFX   33.7960653890

 <CHRDNS>:  TOTNOS       8.9999769519  DQ          -0.0000230481
 <CHRDNS>:  TOTDOS      33.7960653890  TOTDOSX     33.7960653890


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002305 els.
 E_F CORRECTION      0.00000068
 NEW FERMI ENERGY    0.69782515


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7483   1.5396    0.0002   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0002  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.28063424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.6961   0.6912    0.0002  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0008   0.0000   0.00004  0.00000     0.00 cor   -0.01
  f    0.4144   0.0673    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0010   0.0000   0.00004  0.00000     0.01 v+c    0.01
 E_band         2.18728149 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.09
  p    2.5615   0.7541    0.0002  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5877    0.0014  -0.0006  -0.00012  0.00001     0.01 cor    0.09
  f    0.3978   0.0641    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7501   5.0069    0.0017  -0.0006  -0.00012  0.00001    -0.04 v+c    0.05
 E_band         2.83504679 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.5278   0.7902    0.0002  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3107   4.6044    0.0004   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4525   6.0875    0.0006   0.0002   0.00012 -0.00000     0.01 v+c   -0.00
 E_band         3.48109087 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7483   1.5396    0.0002   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1866   2.9916    0.0002  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.28063425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.6961   0.6912    0.0002  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0008   0.0000   0.00004  0.00000     0.00 cor   -0.01
  f    0.4144   0.0673    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2029   3.9139    0.0010   0.0000   0.00004  0.00000     0.01 v+c    0.01
 E_band         2.18728154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.09
  p    2.5615   0.7541    0.0002  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5614   3.5877    0.0014  -0.0006  -0.00012  0.00001     0.01 cor    0.09
  f    0.3978   0.0641    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7501   5.0069    0.0017  -0.0006  -0.00012  0.00001    -0.04 v+c    0.05
 E_band         2.83504683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.5278   0.7902    0.0002  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3107   4.6044    0.0004   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4525   6.0875    0.0006   0.0002   0.00012 -0.00000     0.01 v+c   -0.00
 E_band         3.48109006 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7961   9.0000            -0.0002            0.00001
 E_band         4.89202652 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991643374619660     
 <SCF>:   QEL    21.913899729147541     
 <SCF>:   QEL    23.006918746137075     
 <SCF>:   QEL    24.087538747609731     
 <SCF>:   QEL    12.991643396618342     
 <SCF>:   QEL    21.913899827542412     
 <SCF>:   QEL    23.006918858062448     
 <SCF>:   QEL    24.087537320262818     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610   0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692   0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610   0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692   0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809725

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  3.5141D-05     B =  4.6413D-06
     rms-error for type  2:  V =  2.2852D-05     B =  1.7228D-05
     rms-error for type  3:  V =  2.0025D-05     B =  6.9224D-05
     rms-error for type  4:  V =  2.0752D-05     B =  3.2179D-05
     rms-error for type  5:  V =  3.5178D-05     B =  4.6413D-06
     rms-error for type  6:  V =  1.9654D-05     B =  1.7228D-05
     rms-error for type  7:  V =  2.3203D-05     B =  6.9224D-05
     rms-error for type  8:  V =  2.7435D-05     B =  3.2179D-05
     iter.  51     average:  V =  3.5178D-05     B =  6.9224D-05

     execution time for last iteration        11.120 sec


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


 *******************************************************************************
  51 ERR 0.352E-04 0.692E-04 EF  0.69783  0.00000 D  33.796 M  -0.0002   0.0000
     ETOT      -3090.29809725    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397533     2     2    core     -
          Al     1  13   2  s  1/2      -6.758088     2     4    core     -
          Al     1  13   2  p  1/2      -4.001267
          Al     1  13   2  p  3/2      -3.968930     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636490     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148069     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703812
          Ti     2  22   2  p  3/2     -31.280816     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649544     6    18    core     -

          V      3  23   1  s  1/2    -392.043858     2     2    core     -
          V      3  23   2  s  1/2     -42.999481     2     4    core     -
          V      3  23   2  p  1/2     -36.123802
          V      3  23   2  p  3/2     -35.603511     6    10    core     -
          V      3  23   3  s  1/2      -3.944368     2    12    core     -
          V      3  23   3  p  1/2      -2.087651
          V      3  23   3  p  3/2      -2.026156     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212048     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056894     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745157
          Cr     4  24   2  p  3/2     -40.111561     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495670     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465080
          Cr     4  24   3  p  3/2      -2.388334     6    18    core     -

          Al     5  13   1  s  1/2    -109.397533     2     2    core     -
          Al     5  13   2  s  1/2      -6.758088     2     4    core     -
          Al     5  13   2  p  1/2      -4.001267
          Al     5  13   2  p  3/2      -3.968930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636490     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148069     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703812
          Ti     6  22   2  p  3/2     -31.280816     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649544     6    18    core     -

          V      7  23   1  s  1/2    -392.043858     2     2    core     -
          V      7  23   2  s  1/2     -42.999481     2     4    core     -
          V      7  23   2  p  1/2     -36.123802
          V      7  23   2  p  3/2     -35.603511     6    10    core     -
          V      7  23   3  s  1/2      -3.944368     2    12    core     -
          V      7  23   3  p  1/2      -2.087651
          V      7  23   3  p  3/2      -2.026156     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212048     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056894     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745157
          Cr     8  24   2  p  3/2     -40.111561     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495670     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465080
          Cr     8  24   3  p  3/2      -2.388334     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39753314      -345273.326    -0.997
   1   1s1/2  1/2  -1   1    -109.39753308       345273.326     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75808765       -23343.663    -1.000
   1   2s1/2  1/2  -1   1      -6.75808760        23343.664     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96892973        -3545.449    -1.000
   1   2p3/2 -1/2  -2   3      -3.96892970        -1181.819    -0.333
   1   2p1/2 -1/2   1   6      -4.00126740        -6007.822     0.333
   1   2p3/2  1/2  -2   6      -3.96892966         1181.814     0.333
   1   2p1/2  1/2   1   2      -4.00126743         6007.828    -0.333
   1   2p3/2  3/2  -2   1      -3.96892963         3545.449     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63649038     -1761354.671    -0.992
   2   1s1/2  1/2  -1   1    -355.63649033      1761354.672     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14806857      -154129.330    -0.999
   2   2s1/2  1/2  -1   2     -38.14806924       154129.326     0.999
                                                     -0.004     0.000

   2   2p3/2 -3/2  -2  10     -31.28081617       -25846.189    -0.998
   2   2p3/2 -1/2  -2   3     -31.28081633        -8615.388    -0.333
   2   2p1/2 -1/2   1   5     -31.70381175       -45067.613     0.332
   2   2p3/2  1/2  -2   2     -31.28081650         8615.405     0.333
   2   2p1/2  1/2   1   2     -31.70381158        45067.597    -0.332
   2   2p3/2  3/2  -2   1     -31.28081667        25846.189     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38243492       -21239.032    -1.000
   2   3s1/2  1/2  -1   2      -3.38243691        21239.032     1.000
                                                      0.000    -0.000

   2   3p3/2 -3/2  -2  14      -1.64954342        -2970.487    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954408         -990.128    -0.333
   2   3p1/2 -1/2   1   5      -1.69772596        -5194.174     0.333
   2   3p3/2  1/2  -2   2      -1.64954474          990.196     0.333
   2   3p1/2  1/2   1   2      -1.69772530         5194.105    -0.333
   2   3p3/2  3/2  -2   2      -1.64954540         2970.487     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04385828     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04385833      2023733.464     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99949080      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99947159       180158.057     0.998
                                                      0.107    -0.000

   3   2p3/2 -3/2  -2   9     -35.60351835       -30276.034    -0.998
   3   2p3/2 -1/2  -2   3     -35.60351332       -10092.259    -0.333
   3   2p1/2 -1/2   1   5     -36.12379934       -53013.141     0.332
   3   2p3/2  1/2  -2   2     -35.60350830        10091.770     0.333
   3   2p1/2  1/2   1   2     -36.12380426        53013.612    -0.332
   3   2p3/2  3/2  -2   2     -35.60350328        30276.052     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94439323       -25400.911    -1.000
   3   3s1/2  1/2  -1   3      -3.94434326        25400.876     1.000
                                                     -0.035     0.000

   3   3p3/2 -3/2  -2  14      -2.02618079        -3602.371    -1.000
   3   3p3/2 -1/2  -2   3      -2.02616450        -1201.594    -0.333
   3   3p1/2 -1/2   1   5      -2.08764275        -6326.645     0.332
   3   3p3/2  1/2  -2   3      -2.02614822         1199.986     0.334
   3   3p1/2  1/2   1   3      -2.08765908         6328.262    -0.334
   3   3p3/2  3/2  -2   3      -2.02613194         3602.363     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000014

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21204758     -2312160.891    -0.990
   4   1s1/2  1/2  -1   1    -430.21204764      2312160.889     0.990
                                                     -0.002     0.000

   4   2s1/2 -1/2  -1   7     -48.05688970      -209109.834    -0.998
   4   2s1/2  1/2  -1   2     -48.05689842       209109.785     0.998
                                                     -0.050     0.000

   4   2p3/2 -3/2  -2   9     -40.11155740       -35186.705    -0.998
   4   2p3/2 -1/2  -2   3     -40.11155968       -11728.794    -0.333
   4   2p1/2 -1/2   1   5     -40.74515816       -61883.494     0.332
   4   2p3/2  1/2  -2   2     -40.11156195        11729.006     0.333
   4   2p1/2  1/2   1   2     -40.74515593        61883.291    -0.332
   4   2p3/2  3/2  -2   2     -40.11156423        35186.696     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566049       -29946.300    -1.000
   4   3s1/2  1/2  -1   3      -4.49567995        29946.334     1.000
                                                      0.034    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832484        -4286.126    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833100        -1428.419    -0.333
   4   3p1/2 -1/2   1   5      -2.46508333        -7565.524     0.333
   4   3p3/2  1/2  -2   3      -2.38833716         1429.001     0.333
   4   3p1/2  1/2   1   3      -2.46507712         7564.935    -0.333
   4   3p3/2  3/2  -2   3      -2.38834333         4286.134     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          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    -109.39753313      -345273.326    -0.997
   5   1s1/2  1/2  -1   1    -109.39753308       345273.326     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75808765       -23343.663    -1.000
   5   2s1/2  1/2  -1   1      -6.75808759        23343.664     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96892972        -3545.449    -1.000
   5   2p3/2 -1/2  -2   3      -3.96892969        -1181.819    -0.333
   5   2p1/2 -1/2   1   6      -4.00126740        -6007.822     0.333
   5   2p3/2  1/2  -2   6      -3.96892966         1181.814     0.333
   5   2p1/2  1/2   1   2      -4.00126743         6007.828    -0.333
   5   2p3/2  3/2  -2   1      -3.96892963         3545.449     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    -355.63649037     -1761354.671    -0.992
   6   1s1/2  1/2  -1   1    -355.63649032      1761354.672     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14806857      -154129.330    -0.999
   6   2s1/2  1/2  -1   2     -38.14806924       154129.326     0.999
                                                     -0.004     0.000

   6   2p3/2 -3/2  -2  10     -31.28081616       -25846.189    -0.998
   6   2p3/2 -1/2  -2   3     -31.28081633        -8615.388    -0.333
   6   2p1/2 -1/2   1   5     -31.70381174       -45067.613     0.332
   6   2p3/2  1/2  -2   2     -31.28081650         8615.405     0.333
   6   2p1/2  1/2   1   2     -31.70381158        45067.597    -0.332
   6   2p3/2  3/2  -2   1     -31.28081666        25846.189     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38243492       -21239.032    -1.000
   6   3s1/2  1/2  -1   2      -3.38243691        21239.032     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.64954341        -2970.487    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954407         -990.128    -0.333
   6   3p1/2 -1/2   1   5      -1.69772595        -5194.174     0.333
   6   3p3/2  1/2  -2   2      -1.64954473          990.196     0.333
   6   3p1/2  1/2   1   2      -1.69772529         5194.105    -0.333
   6   3p3/2  3/2  -2   2      -1.64954539         2970.487     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04385827     -2023733.462    -0.991
   7   1s1/2  1/2  -1   1    -392.04385832      2023733.464     0.991
                                                      0.003    -0.000

   7   2s1/2 -1/2  -1   7     -42.99949080      -180157.949    -0.998
   7   2s1/2  1/2  -1   2     -42.99947158       180158.057     0.998
                                                      0.107    -0.000

   7   2p3/2 -3/2  -2   9     -35.60351834       -30276.034    -0.998
   7   2p3/2 -1/2  -2   3     -35.60351332       -10092.259    -0.333
   7   2p1/2 -1/2   1   5     -36.12379934       -53013.141     0.332
   7   2p3/2  1/2  -2   2     -35.60350829        10091.770     0.333
   7   2p1/2  1/2   1   2     -36.12380426        53013.612    -0.332
   7   2p3/2  3/2  -2   2     -35.60350327        30276.052     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94439323       -25400.911    -1.000
   7   3s1/2  1/2  -1   3      -3.94434326        25400.876     1.000
                                                     -0.035     0.000

   7   3p3/2 -3/2  -2  14      -2.02618078        -3602.371    -1.000
   7   3p3/2 -1/2  -2   3      -2.02616449        -1201.594    -0.333
   7   3p1/2 -1/2   1   5      -2.08764274        -6326.645     0.332
   7   3p3/2  1/2  -2   3      -2.02614821         1199.986     0.334
   7   3p1/2  1/2   1   3      -2.08765908         6328.262    -0.334
   7   3p3/2  3/2  -2   3      -2.02613194         3602.363     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000014

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21204762     -2312160.891    -0.990
   8   1s1/2  1/2  -1   1    -430.21204769      2312160.889     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05688974      -209109.834    -0.998
   8   2s1/2  1/2  -1   2     -48.05689846       209109.785     0.998
                                                     -0.050     0.000

   8   2p3/2 -3/2  -2   9     -40.11155745       -35186.705    -0.998
   8   2p3/2 -1/2  -2   3     -40.11155972       -11728.794    -0.333
   8   2p1/2 -1/2   1   5     -40.74515821       -61883.494     0.332
   8   2p3/2  1/2  -2   2     -40.11156200        11729.006     0.333
   8   2p1/2  1/2   1   2     -40.74515598        61883.291    -0.332
   8   2p3/2  3/2  -2   2     -40.11156427        35186.696     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566052       -29946.300    -1.000
   8   3s1/2  1/2  -1   3      -4.49567999        29946.334     1.000
                                                      0.034    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832487        -4286.126    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833103        -1428.419    -0.333
   8   3p1/2 -1/2   1   5      -2.46508337        -7565.524     0.333
   8   3p3/2  1/2  -2   3      -2.38833720         1429.001     0.333
   8   3p1/2  1/2   1   3      -2.46507716         7564.935    -0.333
   8   3p3/2  3/2  -2   3      -2.38834336         4286.134     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          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       -0.0319076242
                  INT       -0.0319076242     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000109
                  INT       -0.0000000109     RAT   0.9999999980
 IT   1  orbital  DNS       -0.0000000334
                  INT       -0.0000000334     RAT   1.0000000001
 IT   2  charge   DNS       -0.0407175595
                  INT       -0.0407175595     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000012970
                  INT       -0.0000012970     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000000690
                  INT        0.0000000690     RAT   0.9999999996
 IT   3  charge   DNS       -0.0225175600
                  INT       -0.0225175600     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000119476
                  INT       -0.0000119476     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000007608
                  INT        0.0000007608     RAT   0.9999999999
 IT   4  charge   DNS       -0.0011950433
                  INT       -0.0011950433     RAT   1.0000000000
 IT   4  spin     DNS        0.0000064487
                  INT        0.0000064487     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001442
                  INT        0.0000001442     RAT   1.0000000002
 IT   5  charge   DNS       -0.0319076242
                  INT       -0.0319076242     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000109
                  INT       -0.0000000109     RAT   0.9999999974
 IT   5  orbital  DNS       -0.0000000334
                  INT       -0.0000000334     RAT   0.9999999993
 IT   6  charge   DNS       -0.0407175602
                  INT       -0.0407175602     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012970
                  INT       -0.0000012970     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000690
                  INT        0.0000000690     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225175559
                  INT       -0.0225175559     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000119476
                  INT       -0.0000119476     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000007608
                  INT        0.0000007608     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011950162
                  INT       -0.0011950162     RAT   1.0000000000
 IT   8  spin     DNS        0.0000064486
                  INT        0.0000064486     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000001442
                  INT        0.0000001442     RAT   1.0000000004

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999890595
 <SCF>:     TOTDOSEF    33.7959153878  TOTDOSEFX   33.7959153878

 <CHRDNS>:  TOTNOS       8.9999890595  DQ          -0.0000109405
 <CHRDNS>:  TOTDOS      33.7959153878  TOTDOSX     33.7959153878


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001094 els.
 E_F CORRECTION      0.00000032
 NEW FERMI ENERGY    0.69782548


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7483   1.5396    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0001  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.28063486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.00
  p    2.6960   0.6912    0.0001  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0006   0.0000   0.00003  0.00000     0.00 cor   -0.00
  f    0.4144   0.0673    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139    0.0007   0.0000   0.00004  0.00000     0.01 v+c    0.01
 E_band         2.18728265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.07
  p    2.5615   0.7541    0.0002  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0011  -0.0005  -0.00009  0.00001     0.00 cor    0.07
  f    0.3978   0.0641    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0013  -0.0005  -0.00009  0.00001    -0.04 v+c    0.04
 E_band         2.83504751 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902    0.0002  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3106   4.6044    0.0002   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4524   6.0875    0.0004   0.0002   0.00012 -0.00000     0.01 v+c   -0.01
 E_band         3.48109259 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7483   1.5396    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0001  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.28063486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.00
  p    2.6960   0.6912    0.0001  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0006   0.0000   0.00003  0.00000     0.00 cor   -0.00
  f    0.4144   0.0673    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139    0.0007   0.0000   0.00004  0.00000     0.01 v+c    0.01
 E_band         2.18728261 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.07
  p    2.5615   0.7541    0.0002  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0011  -0.0005  -0.00009  0.00001     0.00 cor    0.07
  f    0.3978   0.0641    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0013  -0.0005  -0.00009  0.00001    -0.04 v+c    0.04
 E_band         2.83504748 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902    0.0002  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3106   4.6044    0.0002   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4524   6.0875    0.0004   0.0002   0.00012 -0.00000     0.01 v+c   -0.01
 E_band         3.48109314 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000            -0.0001            0.00000
 E_band         4.89202893 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991641982036736     
 <SCF>:   QEL    21.913900067587026     
 <SCF>:   QEL    23.006917866122997     
 <SCF>:   QEL    24.087539677251648     
 <SCF>:   QEL    12.991641967064496     
 <SCF>:   QEL    21.913900000599249     
 <SCF>:   QEL    23.006917789504310     
 <SCF>:   QEL    24.087540649833517     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610   0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754   0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610   0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692   0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29809725

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  4.3694D-05     B =  6.7502D-06
     rms-error for type  2:  V =  1.9257D-05     B =  1.0888D-05
     rms-error for type  3:  V =  1.9388D-05     B =  5.4346D-05
     rms-error for type  4:  V =  2.8652D-05     B =  3.5856D-05
     rms-error for type  5:  V =  4.5040D-05     B =  6.7502D-06
     rms-error for type  6:  V =  2.0978D-05     B =  1.0888D-05
     rms-error for type  7:  V =  1.8817D-05     B =  5.4346D-05
     rms-error for type  8:  V =  3.4359D-05     B =  3.5856D-05
     iter.  52     average:  V =  4.5040D-05     B =  5.4346D-05

     execution time for last iteration        11.123 sec


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


 *******************************************************************************
  52 ERR 0.450E-04 0.543E-04 EF  0.69783  0.00000 D  33.796 M  -0.0001   0.0000
     ETOT      -3090.29809725    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397533     2     2    core     -
          Al     1  13   2  s  1/2      -6.758088     2     4    core     -
          Al     1  13   2  p  1/2      -4.001268
          Al     1  13   2  p  3/2      -3.968930     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636490     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148069     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703811
          Ti     2  22   2  p  3/2     -31.280816     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043858     2     2    core     -
          V      3  23   2  s  1/2     -42.999481     2     4    core     -
          V      3  23   2  p  1/2     -36.123802
          V      3  23   2  p  3/2     -35.603511     6    10    core     -
          V      3  23   3  s  1/2      -3.944368     2    12    core     -
          V      3  23   3  p  1/2      -2.087651
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212047     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056893     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745156
          Cr     4  24   2  p  3/2     -40.111560     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495670     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465080
          Cr     4  24   3  p  3/2      -2.388334     6    18    core     -

          Al     5  13   1  s  1/2    -109.397533     2     2    core     -
          Al     5  13   2  s  1/2      -6.758088     2     4    core     -
          Al     5  13   2  p  1/2      -4.001268
          Al     5  13   2  p  3/2      -3.968930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636490     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148069     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703811
          Ti     6  22   2  p  3/2     -31.280816     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043858     2     2    core     -
          V      7  23   2  s  1/2     -42.999481     2     4    core     -
          V      7  23   2  p  1/2     -36.123802
          V      7  23   2  p  3/2     -35.603511     6    10    core     -
          V      7  23   3  s  1/2      -3.944368     2    12    core     -
          V      7  23   3  p  1/2      -2.087651
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212047     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056893     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745156
          Cr     8  24   2  p  3/2     -40.111560     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495670     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465080
          Cr     8  24   3  p  3/2      -2.388334     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39753283      -345273.325    -0.997
   1   1s1/2  1/2  -1   1    -109.39753279       345273.325     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75808816       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75808812        23343.664     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893021        -3545.449    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893019        -1181.819    -0.333
   1   2p1/2 -1/2   1   6      -4.00126790        -6007.823     0.333
   1   2p3/2  1/2  -2   6      -3.96893016         1181.814     0.333
   1   2p1/2  1/2   1   2      -4.00126793         6007.827    -0.333
   1   2p3/2  3/2  -2   1      -3.96893014         3545.449     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63648991     -1761354.671    -0.992
   2   1s1/2  1/2  -1   1    -355.63648986      1761354.672     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14806824      -154129.329    -0.999
   2   2s1/2  1/2  -1   2     -38.14806901       154129.325     0.999
                                                     -0.004     0.000

   2   2p3/2 -3/2  -2  10     -31.28081582       -25846.189    -0.998
   2   2p3/2 -1/2  -2   3     -31.28081601        -8615.387    -0.333
   2   2p1/2 -1/2   1   5     -31.70381144       -45067.614     0.332
   2   2p3/2  1/2  -2   2     -31.28081620         8615.406     0.333
   2   2p1/2  1/2   1   2     -31.70381126        45067.596    -0.332
   2   2p3/2  3/2  -2   1     -31.28081639        25846.188     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38243490       -21239.032    -1.000
   2   3s1/2  1/2  -1   2      -3.38243716        21239.032     1.000
                                                      0.000    -0.000

   2   3p3/2 -3/2  -2  14      -1.64954340        -2970.487    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954415         -990.123    -0.333
   2   3p1/2 -1/2   1   5      -1.69772612        -5194.178     0.333
   2   3p3/2  1/2  -2   2      -1.64954490          990.201     0.333
   2   3p1/2  1/2   1   2      -1.69772537         5194.101    -0.333
   2   3p3/2  3/2  -2   2      -1.64954564         2970.487     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.004
                                      (S)            -0.004
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04385806     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04385812      2023733.464     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99949070      -180157.948    -0.998
   3   2s1/2  1/2  -1   2     -42.99947128       180158.057     0.998
                                                      0.108    -0.000

   3   2p3/2 -3/2  -2   9     -35.60351822       -30276.034    -0.998
   3   2p3/2 -1/2  -2   3     -35.60351314       -10092.262    -0.333
   3   2p1/2 -1/2   1   5     -36.12379910       -53013.138     0.332
   3   2p3/2  1/2  -2   2     -35.60350806        10091.767     0.333
   3   2p1/2  1/2   1   2     -36.12380407        53013.615    -0.332
   3   2p3/2  3/2  -2   2     -35.60350298        30276.052     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94439365       -25400.911    -1.000
   3   3s1/2  1/2  -1   3      -3.94434314        25400.875     1.000
                                                     -0.036     0.000

   3   3p3/2 -3/2  -2  14      -2.02618120        -3602.371    -1.000
   3   3p3/2 -1/2  -2   3      -2.02616473        -1201.603    -0.333
   3   3p1/2 -1/2   1   5      -2.08764281        -6326.636     0.332
   3   3p3/2  1/2  -2   3      -2.02614827         1199.977     0.334
   3   3p1/2  1/2   1   3      -2.08765931         6328.270    -0.334
   3   3p3/2  3/2  -2   3      -2.02613183         3602.362     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000014

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21204678     -2312160.891    -0.990
   4   1s1/2  1/2  -1   1    -430.21204684      2312160.889     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05688908      -209109.832    -0.998
   4   2s1/2  1/2  -1   2     -48.05689762       209109.784     0.998
                                                     -0.049     0.000

   4   2p3/2 -3/2  -2   9     -40.11155672       -35186.704    -0.998
   4   2p3/2 -1/2  -2   3     -40.11155895       -11728.796    -0.333
   4   2p1/2 -1/2   1   5     -40.74515739       -61883.492     0.332
   4   2p3/2  1/2  -2   2     -40.11156118        11729.004     0.333
   4   2p1/2  1/2   1   2     -40.74515521        61883.293    -0.332
   4   2p3/2  3/2  -2   2     -40.11156341        35186.696     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566084       -29946.300    -1.000
   4   3s1/2  1/2  -1   3      -4.49567995        29946.333     1.000
                                                      0.033    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832517        -4286.126    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833122        -1428.425    -0.333
   4   3p1/2 -1/2   1   5      -2.46508344        -7565.519     0.333
   4   3p3/2  1/2  -2   3      -2.38833728         1428.996     0.333
   4   3p1/2  1/2   1   3      -2.46507734         7564.940    -0.333
   4   3p3/2  3/2  -2   3      -2.38834333         4286.134     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          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    -109.39753283      -345273.325    -0.997
   5   1s1/2  1/2  -1   1    -109.39753279       345273.325     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75808816       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75808812        23343.664     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893021        -3545.449    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893019        -1181.819    -0.333
   5   2p1/2 -1/2   1   6      -4.00126790        -6007.823     0.333
   5   2p3/2  1/2  -2   6      -3.96893016         1181.814     0.333
   5   2p1/2  1/2   1   2      -4.00126793         6007.827    -0.333
   5   2p3/2  3/2  -2   1      -3.96893014         3545.449     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    -355.63648991     -1761354.671    -0.992
   6   1s1/2  1/2  -1   1    -355.63648986      1761354.672     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14806824      -154129.329    -0.999
   6   2s1/2  1/2  -1   2     -38.14806900       154129.325     0.999
                                                     -0.004     0.000

   6   2p3/2 -3/2  -2  10     -31.28081582       -25846.189    -0.998
   6   2p3/2 -1/2  -2   3     -31.28081601        -8615.387    -0.333
   6   2p1/2 -1/2   1   5     -31.70381144       -45067.614     0.332
   6   2p3/2  1/2  -2   2     -31.28081620         8615.406     0.333
   6   2p1/2  1/2   1   2     -31.70381126        45067.596    -0.332
   6   2p3/2  3/2  -2   1     -31.28081639        25846.188     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38243490       -21239.032    -1.000
   6   3s1/2  1/2  -1   2      -3.38243716        21239.032     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.64954340        -2970.487    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954415         -990.123    -0.333
   6   3p1/2 -1/2   1   5      -1.69772612        -5194.178     0.333
   6   3p3/2  1/2  -2   2      -1.64954489          990.201     0.333
   6   3p1/2  1/2   1   2      -1.69772537         5194.101    -0.333
   6   3p3/2  3/2  -2   2      -1.64954564         2970.487     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    -392.04385806     -2023733.462    -0.991
   7   1s1/2  1/2  -1   1    -392.04385812      2023733.464     0.991
                                                      0.003    -0.000

   7   2s1/2 -1/2  -1   7     -42.99949070      -180157.948    -0.998
   7   2s1/2  1/2  -1   2     -42.99947128       180158.057     0.998
                                                      0.108    -0.000

   7   2p3/2 -3/2  -2   9     -35.60351822       -30276.034    -0.998
   7   2p3/2 -1/2  -2   3     -35.60351314       -10092.262    -0.333
   7   2p1/2 -1/2   1   5     -36.12379910       -53013.138     0.332
   7   2p3/2  1/2  -2   2     -35.60350806        10091.767     0.333
   7   2p1/2  1/2   1   2     -36.12380407        53013.615    -0.332
   7   2p3/2  3/2  -2   2     -35.60350298        30276.052     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94439365       -25400.911    -1.000
   7   3s1/2  1/2  -1   3      -3.94434314        25400.875     1.000
                                                     -0.036     0.000

   7   3p3/2 -3/2  -2  14      -2.02618119        -3602.371    -1.000
   7   3p3/2 -1/2  -2   3      -2.02616473        -1201.603    -0.333
   7   3p1/2 -1/2   1   5      -2.08764281        -6326.636     0.332
   7   3p3/2  1/2  -2   3      -2.02614827         1199.977     0.334
   7   3p1/2  1/2   1   3      -2.08765931         6328.270    -0.334
   7   3p3/2  3/2  -2   3      -2.02613182         3602.362     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000014

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21204679     -2312160.891    -0.990
   8   1s1/2  1/2  -1   1    -430.21204685      2312160.889     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05688909      -209109.832    -0.998
   8   2s1/2  1/2  -1   2     -48.05689763       209109.784     0.998
                                                     -0.049     0.000

   8   2p3/2 -3/2  -2   9     -40.11155673       -35186.704    -0.998
   8   2p3/2 -1/2  -2   3     -40.11155896       -11728.796    -0.333
   8   2p1/2 -1/2   1   5     -40.74515739       -61883.492     0.332
   8   2p3/2  1/2  -2   2     -40.11156119        11729.004     0.333
   8   2p1/2  1/2   1   2     -40.74515521        61883.293    -0.332
   8   2p3/2  3/2  -2   2     -40.11156342        35186.696     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566085       -29946.300    -1.000
   8   3s1/2  1/2  -1   3      -4.49567996        29946.333     1.000
                                                      0.033    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832517        -4286.126    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833123        -1428.425    -0.333
   8   3p1/2 -1/2   1   5      -2.46508345        -7565.519     0.333
   8   3p3/2  1/2  -2   3      -2.38833728         1428.996     0.333
   8   3p1/2  1/2   1   3      -2.46507735         7564.940    -0.333
   8   3p3/2  3/2  -2   3      -2.38834334         4286.134     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          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       -0.0319076573
                  INT       -0.0319076573     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000062
                  INT       -0.0000000062     RAT   0.9999999948
 IT   1  orbital  DNS       -0.0000000337
                  INT       -0.0000000337     RAT   0.9999999987
 IT   2  charge   DNS       -0.0407173622
                  INT       -0.0407173622     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000012348
                  INT       -0.0000012348     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000000700
                  INT        0.0000000700     RAT   0.9999999999
 IT   3  charge   DNS       -0.0225174411
                  INT       -0.0225174411     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000120269
                  INT       -0.0000120269     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000007715
                  INT        0.0000007715     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011950890
                  INT       -0.0011950890     RAT   1.0000000000
 IT   4  spin     DNS        0.0000064658
                  INT        0.0000064658     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001503
                  INT        0.0000001503     RAT   0.9999999996
 IT   5  charge   DNS       -0.0319076573
                  INT       -0.0319076573     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000062
                  INT       -0.0000000062     RAT   0.9999999983
 IT   5  orbital  DNS       -0.0000000337
                  INT       -0.0000000337     RAT   0.9999999991
 IT   6  charge   DNS       -0.0407173623
                  INT       -0.0407173623     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012347
                  INT       -0.0000012347     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000700
                  INT        0.0000000700     RAT   0.9999999999
 IT   7  charge   DNS       -0.0225174406
                  INT       -0.0225174406     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000120270
                  INT       -0.0000120270     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000007715
                  INT        0.0000007715     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011950851
                  INT       -0.0011950851     RAT   1.0000000000
 IT   8  spin     DNS        0.0000064656
                  INT        0.0000064656     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000001503
                  INT        0.0000001503     RAT   1.0000000004

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000030456
 <SCF>:     TOTDOSEF    33.7957960578  TOTDOSEFX   33.7957960578

 <CHRDNS>:  TOTNOS       9.0000030456  DQ           0.0000030456
 <CHRDNS>:  TOTDOS      33.7957960578  TOTDOSX     33.7957960578


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000305 els.
 E_F CORRECTION     -0.00000009
 NEW FERMI ENERGY    0.69782539


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7483   1.5396    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0002  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.28063467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.00
  p    2.6960   0.6912    0.0001  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0006   0.0000   0.00003  0.00000     0.00 cor   -0.00
  f    0.4144   0.0673    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139    0.0007   0.0000   0.00004  0.00000     0.01 v+c    0.01
 E_band         2.18728233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.08
  p    2.5614   0.7541    0.0002  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5877    0.0011  -0.0005  -0.00009  0.00001     0.00 cor    0.07
  f    0.3978   0.0641    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0013  -0.0005  -0.00009  0.00001    -0.04 v+c    0.04
 E_band         2.83504725 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902    0.0002  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3105   4.6044    0.0002   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4523   6.0875    0.0004   0.0002   0.00012 -0.00000     0.01 v+c   -0.01
 E_band         3.48109218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7483   1.5396    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0002  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.28063467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.00
  p    2.6960   0.6912    0.0001  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0006   0.0000   0.00003  0.00000     0.00 cor   -0.00
  f    0.4144   0.0673    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139    0.0007   0.0000   0.00004  0.00000     0.01 v+c    0.01
 E_band         2.18728232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.08
  p    2.5614   0.7541    0.0002  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5877    0.0011  -0.0005  -0.00009  0.00001     0.00 cor    0.07
  f    0.3978   0.0641    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0013  -0.0005  -0.00009  0.00001    -0.04 v+c    0.04
 E_band         2.83504725 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902    0.0002  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3105   4.6044    0.0002   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4523   6.0875    0.0004   0.0002   0.00012 -0.00000     0.01 v+c   -0.01
 E_band         3.48109226 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7958   9.0000            -0.0001            0.00000
 E_band         4.89202823 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642360700212     
 <SCF>:   QEL    21.913900015753722     
 <SCF>:   QEL    23.006918002214459     
 <SCF>:   QEL    24.087539563729187     
 <SCF>:   QEL    12.991642358594627     
 <SCF>:   QEL    21.913900006543905     
 <SCF>:   QEL    23.006917990043647     
 <SCF>:   QEL    24.087539702420269     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836   0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610   0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754   0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836   0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610   0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29809726

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  3.8970D-05     B =  6.2889D-06
     rms-error for type  2:  V =  1.9122D-05     B =  1.1154D-05
     rms-error for type  3:  V =  1.8097D-05     B =  5.5199D-05
     rms-error for type  4:  V =  2.5097D-05     B =  3.3966D-05
     rms-error for type  5:  V =  3.9122D-05     B =  6.2889D-06
     rms-error for type  6:  V =  1.9374D-05     B =  1.1154D-05
     rms-error for type  7:  V =  1.7966D-05     B =  5.5199D-05
     rms-error for type  8:  V =  2.5678D-05     B =  3.3966D-05
     iter.  53     average:  V =  3.9122D-05     B =  5.5199D-05

     execution time for last iteration        11.115 sec


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


 *******************************************************************************
  53 ERR 0.391E-04 0.552E-04 EF  0.69783 -0.00000 D  33.796 M  -0.0001   0.0000
     ETOT      -3090.29809726    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397531     2     2    core     -
          Al     1  13   2  s  1/2      -6.758089     2     4    core     -
          Al     1  13   2  p  1/2      -4.001268
          Al     1  13   2  p  3/2      -3.968931     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636486     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148067     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703809
          Ti     2  22   2  p  3/2     -31.280814     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649544     6    18    core     -

          V      3  23   1  s  1/2    -392.043856     2     2    core     -
          V      3  23   2  s  1/2     -42.999479     2     4    core     -
          V      3  23   2  p  1/2     -36.123800
          V      3  23   2  p  3/2     -35.603509     6    10    core     -
          V      3  23   3  s  1/2      -3.944368     2    12    core     -
          V      3  23   3  p  1/2      -2.087651
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212041     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056890     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745152
          Cr     4  24   2  p  3/2     -40.111556     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495670     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465080
          Cr     4  24   3  p  3/2      -2.388334     6    18    core     -

          Al     5  13   1  s  1/2    -109.397531     2     2    core     -
          Al     5  13   2  s  1/2      -6.758089     2     4    core     -
          Al     5  13   2  p  1/2      -4.001268
          Al     5  13   2  p  3/2      -3.968931     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636486     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148067     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703809
          Ti     6  22   2  p  3/2     -31.280814     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649544     6    18    core     -

          V      7  23   1  s  1/2    -392.043856     2     2    core     -
          V      7  23   2  s  1/2     -42.999479     2     4    core     -
          V      7  23   2  p  1/2     -36.123800
          V      7  23   2  p  3/2     -35.603509     6    10    core     -
          V      7  23   3  s  1/2      -3.944368     2    12    core     -
          V      7  23   3  p  1/2      -2.087651
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212041     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056890     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745152
          Cr     8  24   2  p  3/2     -40.111556     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495670     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465080
          Cr     8  24   3  p  3/2      -2.388334     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39753111      -345273.321    -0.997
   1   1s1/2  1/2  -1   1    -109.39753106       345273.321     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75808876       -23343.663    -1.000
   1   2s1/2  1/2  -1   1      -6.75808871        23343.664     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893075        -3545.449    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893072        -1181.819    -0.333
   1   2p1/2 -1/2   1   6      -4.00126843        -6007.822     0.333
   1   2p3/2  1/2  -2   6      -3.96893069         1181.814     0.333
   1   2p1/2  1/2   1   2      -4.00126846         6007.827    -0.333
   1   2p3/2  3/2  -2   1      -3.96893066         3545.449     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63648650     -1761354.670    -0.992
   2   1s1/2  1/2  -1   1    -355.63648645      1761354.670     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14806632      -154129.325    -0.999
   2   2s1/2  1/2  -1   2     -38.14806675       154129.322     0.999
                                                     -0.003     0.000

   2   2p3/2 -3/2  -2  10     -31.28081369       -25846.188    -0.998
   2   2p3/2 -1/2  -2   3     -31.28081380        -8615.391    -0.333
   2   2p1/2 -1/2   1   6     -31.70380913       -45067.609     0.332
   2   2p3/2  1/2  -2   2     -31.28081390         8615.401     0.333
   2   2p1/2  1/2   1   2     -31.70380903        45067.599    -0.332
   2   2p3/2  3/2  -2   1     -31.28081401        25846.188     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38243524       -21239.030    -1.000
   2   3s1/2  1/2  -1   2      -3.38243652        21239.030     1.000
                                                      0.000    -0.000

   2   3p3/2 -3/2  -2  14      -1.64954379        -2970.486    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954421         -990.140    -0.333
   2   3p1/2 -1/2   1   5      -1.69772585        -5194.161     0.333
   2   3p3/2  1/2  -2   2      -1.64954463          990.184     0.333
   2   3p1/2  1/2   1   2      -1.69772542         5194.117    -0.333
   2   3p3/2  3/2  -2   2      -1.64954505         2970.486     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04385579     -2023733.461    -0.991
   3   1s1/2  1/2  -1   1    -392.04385583      2023733.463     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99948793      -180157.952    -0.998
   3   2s1/2  1/2  -1   2     -42.99947082       180158.047     0.998
                                                      0.095    -0.000

   3   2p3/2 -3/2  -2   9     -35.60351559       -30276.035    -0.998
   3   2p3/2 -1/2  -2   3     -35.60351112       -10092.232    -0.333
   3   2p1/2 -1/2   1   5     -36.12379767       -53013.165     0.332
   3   2p3/2  1/2  -2   2     -35.60350665        10091.796     0.333
   3   2p1/2  1/2   1   2     -36.12380205        53013.585    -0.332
   3   2p3/2  3/2  -2   2     -35.60350217        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94439066       -25400.907    -1.000
   3   3s1/2  1/2  -1   3      -3.94434617        25400.876     1.000
                                                     -0.031     0.000

   3   3p3/2 -3/2  -2  14      -2.02617830        -3602.370    -1.000
   3   3p3/2 -1/2  -2   3      -2.02616379        -1201.506    -0.333
   3   3p1/2 -1/2   1   5      -2.08764382        -6326.733     0.332
   3   3p3/2  1/2  -2   3      -2.02614929         1200.074     0.334
   3   3p1/2  1/2   1   3      -2.08765836         6328.173    -0.334
   3   3p3/2  3/2  -2   3      -2.02613480         3602.363     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.066
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000012

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21204137     -2312160.890    -0.990
   4   1s1/2  1/2  -1   1    -430.21204143      2312160.889     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05688529      -209109.825    -0.998
   4   2s1/2  1/2  -1   2     -48.05689393       209109.776     0.998
                                                     -0.049     0.000

   4   2p3/2 -3/2  -2   9     -40.11155266       -35186.703    -0.998
   4   2p3/2 -1/2  -2   3     -40.11155491       -11728.795    -0.333
   4   2p1/2 -1/2   1   5     -40.74515334       -61883.491     0.332
   4   2p3/2  1/2  -2   2     -40.11155716        11729.005     0.333
   4   2p1/2  1/2   1   2     -40.74515114        61883.289    -0.332
   4   2p3/2  3/2  -2   2     -40.11155942        35186.695     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566074       -29946.297    -1.000
   4   3s1/2  1/2  -1   3      -4.49568011        29946.329     1.000
                                                      0.032    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832508        -4286.126    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833123        -1428.420    -0.333
   4   3p1/2 -1/2   1   5      -2.46508354        -7565.522     0.333
   4   3p3/2  1/2  -2   3      -2.38833738         1429.000     0.333
   4   3p1/2  1/2   1   3      -2.46507734         7564.934    -0.333
   4   3p3/2  3/2  -2   3      -2.38834353         4286.133     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39753111      -345273.321    -0.997
   5   1s1/2  1/2  -1   1    -109.39753106       345273.321     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75808876       -23343.663    -1.000
   5   2s1/2  1/2  -1   1      -6.75808871        23343.664     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893075        -3545.449    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893072        -1181.819    -0.333
   5   2p1/2 -1/2   1   6      -4.00126843        -6007.822     0.333
   5   2p3/2  1/2  -2   6      -3.96893069         1181.814     0.333
   5   2p1/2  1/2   1   2      -4.00126846         6007.827    -0.333
   5   2p3/2  3/2  -2   1      -3.96893066         3545.449     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    -355.63648650     -1761354.670    -0.992
   6   1s1/2  1/2  -1   1    -355.63648645      1761354.670     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14806632      -154129.325    -0.999
   6   2s1/2  1/2  -1   2     -38.14806675       154129.322     0.999
                                                     -0.003     0.000

   6   2p3/2 -3/2  -2  10     -31.28081369       -25846.188    -0.998
   6   2p3/2 -1/2  -2   3     -31.28081380        -8615.391    -0.333
   6   2p1/2 -1/2   1   6     -31.70380913       -45067.609     0.332
   6   2p3/2  1/2  -2   2     -31.28081390         8615.401     0.333
   6   2p1/2  1/2   1   2     -31.70380903        45067.599    -0.332
   6   2p3/2  3/2  -2   1     -31.28081401        25846.188     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38243524       -21239.030    -1.000
   6   3s1/2  1/2  -1   2      -3.38243652        21239.030     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.64954379        -2970.486    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954421         -990.140    -0.333
   6   3p1/2 -1/2   1   5      -1.69772585        -5194.161     0.333
   6   3p3/2  1/2  -2   2      -1.64954463          990.184     0.333
   6   3p1/2  1/2   1   2      -1.69772542         5194.117    -0.333
   6   3p3/2  3/2  -2   2      -1.64954505         2970.486     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04385579     -2023733.461    -0.991
   7   1s1/2  1/2  -1   1    -392.04385583      2023733.463     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -42.99948793      -180157.952    -0.998
   7   2s1/2  1/2  -1   2     -42.99947082       180158.047     0.998
                                                      0.095    -0.000

   7   2p3/2 -3/2  -2   9     -35.60351559       -30276.035    -0.998
   7   2p3/2 -1/2  -2   3     -35.60351112       -10092.232    -0.333
   7   2p1/2 -1/2   1   5     -36.12379767       -53013.165     0.332
   7   2p3/2  1/2  -2   2     -35.60350664        10091.796     0.333
   7   2p1/2  1/2   1   2     -36.12380205        53013.585    -0.332
   7   2p3/2  3/2  -2   2     -35.60350217        30276.051     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94439066       -25400.907    -1.000
   7   3s1/2  1/2  -1   3      -3.94434617        25400.876     1.000
                                                     -0.031     0.000

   7   3p3/2 -3/2  -2  14      -2.02617830        -3602.370    -1.000
   7   3p3/2 -1/2  -2   3      -2.02616379        -1201.506    -0.333
   7   3p1/2 -1/2   1   5      -2.08764382        -6326.733     0.332
   7   3p3/2  1/2  -2   3      -2.02614929         1200.074     0.334
   7   3p1/2  1/2   1   3      -2.08765836         6328.173    -0.334
   7   3p3/2  3/2  -2   3      -2.02613480         3602.363     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.066
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000012

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21204137     -2312160.890    -0.990
   8   1s1/2  1/2  -1   1    -430.21204143      2312160.889     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05688529      -209109.825    -0.998
   8   2s1/2  1/2  -1   2     -48.05689393       209109.776     0.998
                                                     -0.049     0.000

   8   2p3/2 -3/2  -2   9     -40.11155266       -35186.703    -0.998
   8   2p3/2 -1/2  -2   3     -40.11155491       -11728.795    -0.333
   8   2p1/2 -1/2   1   5     -40.74515334       -61883.491     0.332
   8   2p3/2  1/2  -2   2     -40.11155717        11729.005     0.333
   8   2p1/2  1/2   1   2     -40.74515114        61883.289    -0.332
   8   2p3/2  3/2  -2   2     -40.11155942        35186.695     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566074       -29946.297    -1.000
   8   3s1/2  1/2  -1   3      -4.49568012        29946.329     1.000
                                                      0.032    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832508        -4286.126    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833123        -1428.420    -0.333
   8   3p1/2 -1/2   1   5      -2.46508354        -7565.522     0.333
   8   3p3/2  1/2  -2   3      -2.38833738         1429.000     0.333
   8   3p1/2  1/2   1   3      -2.46507734         7564.934    -0.333
   8   3p3/2  3/2  -2   3      -2.38834354         4286.133     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000001


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319076563
                  INT       -0.0319076563     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000370
                  INT       -0.0000000370     RAT   0.9999999997
 IT   1  orbital  DNS       -0.0000000297
                  INT       -0.0000000297     RAT   0.9999999999
 IT   2  charge   DNS       -0.0407173749
                  INT       -0.0407173749     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000013651
                  INT       -0.0000013651     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000000524
                  INT        0.0000000524     RAT   1.0000000001
 IT   3  charge   DNS       -0.0225174522
                  INT       -0.0225174522     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000108707
                  INT       -0.0000108707     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000006674
                  INT        0.0000006674     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011950730
                  INT       -0.0011950730     RAT   1.0000000000
 IT   4  spin     DNS        0.0000059449
                  INT        0.0000059449     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001192
                  INT        0.0000001192     RAT   0.9999999996
 IT   5  charge   DNS       -0.0319076563
                  INT       -0.0319076563     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000370
                  INT       -0.0000000370     RAT   0.9999999995
 IT   5  orbital  DNS       -0.0000000297
                  INT       -0.0000000297     RAT   1.0000000025
 IT   6  charge   DNS       -0.0407173750
                  INT       -0.0407173750     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000013650
                  INT       -0.0000013650     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000524
                  INT        0.0000000524     RAT   1.0000000002
 IT   7  charge   DNS       -0.0225174519
                  INT       -0.0225174519     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000108708
                  INT       -0.0000108708     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000006674
                  INT        0.0000006674     RAT   1.0000000000
 IT   8  charge   DNS       -0.0011950712
                  INT       -0.0011950712     RAT   1.0000000000
 IT   8  spin     DNS        0.0000059448
                  INT        0.0000059448     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000001192
                  INT        0.0000001192     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000021717
 <SCF>:     TOTDOSEF    33.7958061512  TOTDOSEFX   33.7958061512

 <CHRDNS>:  TOTNOS       9.0000021717  DQ           0.0000021717
 <CHRDNS>:  TOTDOS      33.7958061512  TOTDOSX     33.7958061512


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000217 els.
 E_F CORRECTION     -0.00000006
 NEW FERMI ENERGY    0.69782532


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7483   1.5396    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0001  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.28063449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.00
  p    2.6960   0.6912    0.0001  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0005   0.0000   0.00003  0.00000     0.00 cor   -0.00
  f    0.4144   0.0673    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139    0.0006  -0.0000   0.00003  0.00000     0.01 v+c    0.00
 E_band         2.18728196 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.07
  p    2.5614   0.7541    0.0002  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0010  -0.0004  -0.00008  0.00001     0.00 cor    0.07
  f    0.3978   0.0641    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0012  -0.0005  -0.00008  0.00001    -0.03 v+c    0.03
 E_band         2.83504690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902    0.0001  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3105   4.6044    0.0001   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4523   6.0875    0.0003   0.0002   0.00012 -0.00000     0.01 v+c   -0.01
 E_band         3.48109206 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7483   1.5396    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437    0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0001  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.28063449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.00
  p    2.6960   0.6912    0.0001  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   14.8599   2.5961    0.0005   0.0000   0.00003  0.00000     0.00 cor   -0.00
  f    0.4144   0.0673    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139    0.0006  -0.0000   0.00003  0.00000     0.01 v+c    0.00
 E_band         2.18728196 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.07
  p    2.5614   0.7541    0.0002  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0010  -0.0004  -0.00008  0.00001     0.00 cor    0.07
  f    0.3978   0.0641    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0012  -0.0005  -0.00008  0.00001    -0.03 v+c    0.03
 E_band         2.83504690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902    0.0001  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   20.3105   4.6044    0.0001   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4523   6.0875    0.0003   0.0002   0.00012 -0.00000     0.01 v+c   -0.01
 E_band         3.48109210 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7958   9.0000            -0.0001            0.00000
 E_band         4.89202771 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642381193635     
 <SCF>:   QEL    21.913899855985076     
 <SCF>:   QEL    23.006917862174561     
 <SCF>:   QEL    24.087539872354213     
 <SCF>:   QEL    12.991642380135421     
 <SCF>:   QEL    21.913899851079197     
 <SCF>:   QEL    23.006917858156790     
 <SCF>:   QEL    24.087539938921118     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610   0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754   0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610   0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692   0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29809727

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  3.4171D-05     B =  6.2677D-06
     rms-error for type  2:  V =  1.8193D-05     B =  8.0301D-06
     rms-error for type  3:  V =  1.5493D-05     B =  4.8409D-05
     rms-error for type  4:  V =  2.3370D-05     B =  3.0769D-05
     rms-error for type  5:  V =  3.4244D-05     B =  6.2676D-06
     rms-error for type  6:  V =  1.8330D-05     B =  8.0301D-06
     rms-error for type  7:  V =  1.5453D-05     B =  4.8409D-05
     rms-error for type  8:  V =  2.3720D-05     B =  3.0769D-05
     iter.  54     average:  V =  3.4244D-05     B =  4.8409D-05

     execution time for last iteration        11.100 sec


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


 *******************************************************************************
  54 ERR 0.342E-04 0.484E-04 EF  0.69783 -0.00000 D  33.796 M  -0.0001   0.0000
     ETOT      -3090.29809727    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397522     2     2    core     -
          Al     1  13   2  s  1/2      -6.758093     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968935     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636469     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148056     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703798
          Ti     2  22   2  p  3/2     -31.280803     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043845     2     2    core     -
          V      3  23   2  s  1/2     -42.999471     2     4    core     -
          V      3  23   2  p  1/2     -36.123791
          V      3  23   2  p  3/2     -35.603500     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212013     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056870     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745131
          Cr     4  24   2  p  3/2     -40.111535     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397522     2     2    core     -
          Al     5  13   2  s  1/2      -6.758093     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636469     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148056     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703798
          Ti     6  22   2  p  3/2     -31.280803     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043845     2     2    core     -
          V      7  23   2  s  1/2     -42.999471     2     4    core     -
          V      7  23   2  p  1/2     -36.123791
          V      7  23   2  p  3/2     -35.603500     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212013     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056870     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745131
          Cr     8  24   2  p  3/2     -40.111535     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752192      -345273.302    -0.997
   1   1s1/2  1/2  -1   1    -109.39752183       345273.302     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809297       -23343.663    -1.000
   1   2s1/2  1/2  -1   2      -6.75809285        23343.664     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893461        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893456        -1181.821    -0.333
   1   2p1/2 -1/2   1   6      -4.00127223        -6007.818     0.333
   1   2p3/2  1/2  -2   5      -3.96893451         1181.811     0.333
   1   2p1/2  1/2   1   2      -4.00127228         6007.828    -0.333
   1   2p3/2  3/2  -2   2      -3.96893446         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63646931     -1761354.661    -0.992
   2   1s1/2  1/2  -1   1    -355.63646928      1761354.662     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805690      -154129.300    -0.999
   2   2s1/2  1/2  -1   2     -38.14805556       154129.307     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080320       -25846.184    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080284        -8615.413    -0.333
   2   2p1/2 -1/2   1   5     -31.70379765       -45067.579     0.332
   2   2p3/2  1/2  -2   7     -31.28080248         8615.376     0.333
   2   2p1/2  1/2   1   2     -31.70379800        45067.615    -0.332
   2   2p3/2  3/2  -2   2     -31.28080213        25846.185     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243785       -21239.019    -1.000
   2   3s1/2  1/2  -1   2      -3.38243384        21239.018     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64954660        -2970.484    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954527         -990.230    -0.333
   2   3p1/2 -1/2   1   5      -1.69772512        -5194.066     0.333
   2   3p3/2  1/2  -2   2      -1.64954395          990.092     0.333
   2   3p1/2  1/2   1   2      -1.69772645         5194.204    -0.333
   2   3p3/2  3/2  -2   2      -1.64954262         2970.484     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384453     -2023733.458    -0.991
   3   1s1/2  1/2  -1   1    -392.04384450      2023733.459     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947340      -180157.974    -0.998
   3   2s1/2  1/2  -1   2     -42.99946929       180157.996     0.998
                                                      0.023    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350195       -30276.038    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350087       -10092.066    -0.333
   3   2p1/2 -1/2   1   5     -36.12379074       -53013.320     0.332
   3   2p3/2  1/2  -2   6     -35.60349979        10091.961     0.333
   3   2p1/2  1/2   1   2     -36.12379179        53013.422    -0.332
   3   2p3/2  3/2  -2   2     -35.60349872        30276.042     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437447       -25400.887    -1.000
   3   3s1/2  1/2  -1   3      -3.94436377        25400.880     1.000
                                                     -0.007     0.000

   3   3p3/2 -3/2  -2  14      -2.02616257        -3602.366    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615908        -1200.961    -0.333
   3   3p1/2 -1/2   1   5      -2.08765009        -6327.278     0.333
   3   3p3/2  1/2  -2   3      -2.02615559         1200.616     0.333
   3   3p1/2  1/2   1   3      -2.08765360         6327.624    -0.333
   3   3p3/2  3/2  -2   3      -2.02615209         3602.364     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21201326     -2312160.887    -0.990
   4   1s1/2  1/2  -1   1    -430.21201332      2312160.885     0.990
                                                     -0.002     0.000

   4   2s1/2 -1/2  -1   7     -48.05686546      -209109.787    -0.998
   4   2s1/2  1/2  -1   2     -48.05687438       209109.737     0.998
                                                     -0.050     0.000

   4   2p3/2 -3/2  -2   9     -40.11153133       -35186.696    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153366       -11728.789    -0.333
   4   2p1/2 -1/2   1   5     -40.74513203       -61883.482     0.332
   4   2p3/2  1/2  -2   2     -40.11153599        11729.006     0.333
   4   2p1/2  1/2   1   2     -40.74512976        61883.274    -0.332
   4   2p3/2  3/2  -2   2     -40.11153832        35186.688     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566100       -29946.279    -1.000
   4   3s1/2  1/2  -1   3      -4.49568136        29946.307     1.000
                                                      0.027    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832537        -4286.123    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833190        -1428.401    -0.333
   4   3p1/2 -1/2   1   5      -2.46508451        -7565.533     0.333
   4   3p3/2  1/2  -2   3      -2.38833843         1429.017     0.333
   4   3p1/2  1/2   1   3      -2.46507795         7564.911    -0.333
   4   3p3/2  3/2  -2   3      -2.38834496         4286.129     1.000
                                                     -0.000    -0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39752192      -345273.302    -0.997
   5   1s1/2  1/2  -1   1    -109.39752183       345273.302     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809297       -23343.663    -1.000
   5   2s1/2  1/2  -1   2      -6.75809285        23343.664     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893461        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893456        -1181.821    -0.333
   5   2p1/2 -1/2   1   6      -4.00127223        -6007.818     0.333
   5   2p3/2  1/2  -2   5      -3.96893451         1181.811     0.333
   5   2p1/2  1/2   1   2      -4.00127228         6007.828    -0.333
   5   2p3/2  3/2  -2   2      -3.96893446         3545.448     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    -355.63646931     -1761354.661    -0.992
   6   1s1/2  1/2  -1   1    -355.63646928      1761354.662     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805690      -154129.300    -0.999
   6   2s1/2  1/2  -1   2     -38.14805556       154129.307     0.999
                                                      0.007    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080320       -25846.184    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080284        -8615.413    -0.333
   6   2p1/2 -1/2   1   5     -31.70379765       -45067.579     0.332
   6   2p3/2  1/2  -2   7     -31.28080248         8615.376     0.333
   6   2p1/2  1/2   1   2     -31.70379800        45067.615    -0.332
   6   2p3/2  3/2  -2   2     -31.28080213        25846.185     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243785       -21239.019    -1.000
   6   3s1/2  1/2  -1   2      -3.38243384        21239.018     1.000
                                                     -0.001     0.000

   6   3p3/2 -3/2  -2  14      -1.64954660        -2970.484    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954527         -990.230    -0.333
   6   3p1/2 -1/2   1   5      -1.69772512        -5194.066     0.333
   6   3p3/2  1/2  -2   2      -1.64954394          990.092     0.333
   6   3p1/2  1/2   1   2      -1.69772645         5194.204    -0.333
   6   3p3/2  3/2  -2   2      -1.64954262         2970.484     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:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384452     -2023733.458    -0.991
   7   1s1/2  1/2  -1   1    -392.04384450      2023733.459     0.991
                                                      0.001    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947339      -180157.974    -0.998
   7   2s1/2  1/2  -1   2     -42.99946929       180157.996     0.998
                                                      0.023    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350195       -30276.038    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350087       -10092.066    -0.333
   7   2p1/2 -1/2   1   5     -36.12379073       -53013.320     0.332
   7   2p3/2  1/2  -2   6     -35.60349979        10091.961     0.333
   7   2p1/2  1/2   1   2     -36.12379179        53013.422    -0.332
   7   2p3/2  3/2  -2   2     -35.60349871        30276.042     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94437447       -25400.887    -1.000
   7   3s1/2  1/2  -1   3      -3.94436377        25400.880     1.000
                                                     -0.007     0.000

   7   3p3/2 -3/2  -2  14      -2.02616257        -3602.366    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615908        -1200.961    -0.333
   7   3p1/2 -1/2   1   5      -2.08765009        -6327.278     0.333
   7   3p3/2  1/2  -2   3      -2.02615559         1200.616     0.333
   7   3p1/2  1/2   1   3      -2.08765359         6327.624    -0.333
   7   3p3/2  3/2  -2   3      -2.02615209         3602.364     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    -430.21201328     -2312160.887    -0.990
   8   1s1/2  1/2  -1   1    -430.21201334      2312160.885     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05686548      -209109.787    -0.998
   8   2s1/2  1/2  -1   2     -48.05687439       209109.737     0.998
                                                     -0.050     0.000

   8   2p3/2 -3/2  -2   9     -40.11153135       -35186.696    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153368       -11728.789    -0.333
   8   2p1/2 -1/2   1   5     -40.74513205       -61883.482     0.332
   8   2p3/2  1/2  -2   2     -40.11153600        11729.006     0.333
   8   2p1/2  1/2   1   2     -40.74512977        61883.274    -0.332
   8   2p3/2  3/2  -2   2     -40.11153833        35186.688     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566101       -29946.279    -1.000
   8   3s1/2  1/2  -1   3      -4.49568137        29946.307     1.000
                                                      0.027    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832538        -4286.123    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833191        -1428.401    -0.333
   8   3p1/2 -1/2   1   5      -2.46508453        -7565.533     0.333
   8   3p3/2  1/2  -2   3      -2.38833844         1429.017     0.333
   8   3p1/2  1/2   1   3      -2.46507796         7564.911    -0.333
   8   3p3/2  3/2  -2   3      -2.38834497         4286.129     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       -0.0319077019
                  INT       -0.0319077019     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002054
                  INT       -0.0000002054     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000075
                  INT       -0.0000000075     RAT   0.9999999938
 IT   2  charge   DNS       -0.0407170225
                  INT       -0.0407170225     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000020151
                  INT       -0.0000020151     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000466
                  INT       -0.0000000466     RAT   1.0000000005
 IT   3  charge   DNS       -0.0225172809
                  INT       -0.0225172809     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000043301
                  INT       -0.0000043301     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000853
                  INT        0.0000000853     RAT   0.9999999997
 IT   4  charge   DNS       -0.0011951069
                  INT       -0.0011951069     RAT   1.0000000000
 IT   4  spin     DNS        0.0000029700
                  INT        0.0000029700     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000509
                  INT       -0.0000000509     RAT   1.0000000001
 IT   5  charge   DNS       -0.0319077019
                  INT       -0.0319077019     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002054
                  INT       -0.0000002054     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000075
                  INT       -0.0000000075     RAT   0.9999999979
 IT   6  charge   DNS       -0.0407170227
                  INT       -0.0407170227     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000020151
                  INT       -0.0000020151     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000466
                  INT       -0.0000000466     RAT   1.0000000001
 IT   7  charge   DNS       -0.0225172795
                  INT       -0.0225172795     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000043302
                  INT       -0.0000043302     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000000853
                  INT        0.0000000853     RAT   0.9999999996
 IT   8  charge   DNS       -0.0011950965
                  INT       -0.0011950965     RAT   1.0000000000
 IT   8  spin     DNS        0.0000029699
                  INT        0.0000029699     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000509
                  INT       -0.0000000509     RAT   0.9999999986

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000234653
 <SCF>:     TOTDOSEF    33.7956565107  TOTDOSEFX   33.7956565107

 <CHRDNS>:  TOTNOS       9.0000234653  DQ           0.0000234653
 <CHRDNS>:  TOTDOS      33.7956565107  TOTDOSX     33.7956565107


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002347 els.
 E_F CORRECTION     -0.00000069
 NEW FERMI ENERGY    0.69782463


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8598   2.5961   -0.0001  -0.0000   0.00002  0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2027   3.9139   -0.0001  -0.0000   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.18728013 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.02
  p    2.5614   0.7541   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5877    0.0002  -0.0001   0.00000  0.00000     0.00 cor    0.02
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7499   5.0069    0.0001  -0.0001   0.00000  0.00000    -0.01 v+c    0.00
 E_band         2.83504390 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3104   4.6044   -0.0004   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4522   6.0875   -0.0004   0.0002   0.00013 -0.00000     0.01 v+c   -0.02
 E_band         3.48108846 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8598   2.5961   -0.0001  -0.0000   0.00002  0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2027   3.9139   -0.0001  -0.0000   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.18728012 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.02
  p    2.5614   0.7541   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5612   3.5877    0.0002  -0.0001   0.00000  0.00000     0.00 cor    0.02
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7499   5.0069    0.0001  -0.0001   0.00000  0.00000    -0.01 v+c    0.00
 E_band         2.83504388 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3104   4.6044   -0.0004   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4522   6.0875   -0.0004   0.0002   0.00013 -0.00000     0.01 v+c   -0.02
 E_band         3.48108867 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7957   9.0000             0.0000           -0.00000
 E_band         4.89202256 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642604860660     
 <SCF>:   QEL    21.913901102206129     
 <SCF>:   QEL    23.006917423819345     
 <SCF>:   QEL    24.087538715630007     
 <SCF>:   QEL    12.991642599182844     
 <SCF>:   QEL    21.913901078282731     
 <SCF>:   QEL    23.006917388258898     
 <SCF>:   QEL    24.087539087759364     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836   0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754   0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836   0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29809731

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  8.9441D-06     B =  5.6503D-06
     rms-error for type  2:  V =  1.3616D-05     B =  9.2762D-06
     rms-error for type  3:  V =  5.3267D-06     B =  1.0615D-05
     rms-error for type  4:  V =  1.2993D-05     B =  1.1659D-05
     rms-error for type  5:  V =  8.3409D-06     B =  5.6503D-06
     rms-error for type  6:  V =  1.2526D-05     B =  9.2761D-06
     rms-error for type  7:  V =  6.5039D-06     B =  1.0615D-05
     rms-error for type  8:  V =  9.3817D-06     B =  1.1659D-05
     iter.  55     average:  V =  1.3616D-05     B =  1.1659D-05

     execution time for last iteration        11.116 sec


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


 *******************************************************************************
  55 ERR 0.136E-04 0.117E-04 EF  0.69782 -0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809731    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397520     2     2    core     -
          Al     1  13   2  s  1/2      -6.758093     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968935     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636467     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148055     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703796
          Ti     2  22   2  p  3/2     -31.280801     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649544     6    18    core     -

          V      3  23   1  s  1/2    -392.043843     2     2    core     -
          V      3  23   2  s  1/2     -42.999470     2     4    core     -
          V      3  23   2  p  1/2     -36.123790
          V      3  23   2  p  3/2     -35.603499     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212010     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056867     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745128
          Cr     4  24   2  p  3/2     -40.111532     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397520     2     2    core     -
          Al     5  13   2  s  1/2      -6.758093     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636467     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148055     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703796
          Ti     6  22   2  p  3/2     -31.280801     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649544     6    18    core     -

          V      7  23   1  s  1/2    -392.043843     2     2    core     -
          V      7  23   2  s  1/2     -42.999470     2     4    core     -
          V      7  23   2  p  1/2     -36.123790
          V      7  23   2  p  3/2     -35.603499     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212010     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056867     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745128
          Cr     8  24   2  p  3/2     -40.111532     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752026      -345273.299    -0.997
   1   1s1/2  1/2  -1   1    -109.39752017       345273.299     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809307       -23343.663    -1.000
   1   2s1/2  1/2  -1   2      -6.75809296        23343.663     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893466        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893461        -1181.820    -0.333
   1   2p1/2 -1/2   1   6      -4.00127229        -6007.818     0.333
   1   2p3/2  1/2  -2   5      -3.96893456         1181.812     0.333
   1   2p1/2  1/2   1   2      -4.00127233         6007.827    -0.333
   1   2p3/2  3/2  -2   2      -3.96893452         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63646702     -1761354.661    -0.992
   2   1s1/2  1/2  -1   1    -355.63646700      1761354.661     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805540      -154129.297    -0.999
   2   2s1/2  1/2  -1   2     -38.14805397       154129.305     0.999
                                                      0.008    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080159       -25846.183    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080121        -8615.414    -0.333
   2   2p1/2 -1/2   1   5     -31.70379599       -45067.577     0.332
   2   2p3/2  1/2  -2   7     -31.28080083         8615.375     0.333
   2   2p1/2  1/2   1   2     -31.70379636        45067.615    -0.332
   2   2p3/2  3/2  -2   2     -31.28080045        25846.184     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243777       -21239.018    -1.000
   2   3s1/2  1/2  -1   3      -3.38243350        21239.017     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64954656        -2970.484    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954515         -990.235    -0.333
   2   3p1/2 -1/2   1   5      -1.69772490        -5194.061     0.333
   2   3p3/2  1/2  -2   2      -1.64954373          990.088     0.333
   2   3p1/2  1/2   1   2      -1.69772632         5194.208    -0.333
   2   3p3/2  3/2  -2   2      -1.64954232         2970.484     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384285     -2023733.458    -0.991
   3   1s1/2  1/2  -1   1    -392.04384281      2023733.459     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947153      -180157.975    -0.998
   3   2s1/2  1/2  -1   2     -42.99946848       180157.991     0.998
                                                      0.017    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350013       -30276.039    -0.998
   3   2p3/2 -1/2  -2   3     -35.60349933       -10092.052    -0.333
   3   2p1/2 -1/2   1   5     -36.12378946       -53013.333     0.332
   3   2p3/2  1/2  -2   6     -35.60349853        10091.974     0.333
   3   2p1/2  1/2   1   2     -36.12379025        53013.408    -0.332
   3   2p3/2  3/2  -2   2     -35.60349772        30276.041     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437299       -25400.884    -1.000
   3   3s1/2  1/2  -1   3      -3.94436503        25400.879     1.000
                                                     -0.005     0.000

   3   3p3/2 -3/2  -2  14      -2.02616116        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615855        -1200.917    -0.333
   3   3p1/2 -1/2   1   5      -2.08765045        -6327.322     0.333
   3   3p3/2  1/2  -2   3      -2.02615595         1200.660     0.333
   3   3p1/2  1/2   1   3      -2.08765306         6327.580    -0.333
   3   3p3/2  3/2  -2   3      -2.02615335         3602.364     1.000
                                                     -0.000     0.000

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


          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    -430.21200958     -2312160.886    -0.990
   4   1s1/2  1/2  -1   1    -430.21200963      2312160.885     0.990
                                                     -0.002     0.000

   4   2s1/2 -1/2  -1   7     -48.05686270      -209109.782    -0.998
   4   2s1/2  1/2  -1   2     -48.05687147       209109.733     0.998
                                                     -0.049     0.000

   4   2p3/2 -3/2  -2   9     -40.11152838       -35186.695    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153067       -11728.790    -0.333
   4   2p1/2 -1/2   1   5     -40.74512899       -61883.479     0.332
   4   2p3/2  1/2  -2   2     -40.11153296        11729.004     0.333
   4   2p1/2  1/2   1   2     -40.74512675        61883.274    -0.332
   4   2p3/2  3/2  -2   2     -40.11153526        35186.687     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566102       -29946.277    -1.000
   4   3s1/2  1/2  -1   3      -4.49568112        29946.302     1.000
                                                      0.026    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832540        -4286.122    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833186        -1428.404    -0.333
   4   3p1/2 -1/2   1   5      -2.46508440        -7565.528     0.333
   4   3p3/2  1/2  -2   3      -2.38833832         1429.013     0.333
   4   3p1/2  1/2   1   3      -2.46507790         7564.913    -0.333
   4   3p3/2  3/2  -2   3      -2.38834479         4286.128     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          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    -109.39752026      -345273.299    -0.997
   5   1s1/2  1/2  -1   1    -109.39752018       345273.299     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809307       -23343.663    -1.000
   5   2s1/2  1/2  -1   2      -6.75809296        23343.663     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893466        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893461        -1181.820    -0.333
   5   2p1/2 -1/2   1   6      -4.00127229        -6007.818     0.333
   5   2p3/2  1/2  -2   5      -3.96893456         1181.812     0.333
   5   2p1/2  1/2   1   2      -4.00127234         6007.827    -0.333
   5   2p3/2  3/2  -2   2      -3.96893452         3545.448     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    -355.63646702     -1761354.661    -0.992
   6   1s1/2  1/2  -1   1    -355.63646700      1761354.661     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805540      -154129.297    -0.999
   6   2s1/2  1/2  -1   2     -38.14805397       154129.305     0.999
                                                      0.008    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080159       -25846.183    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080121        -8615.414    -0.333
   6   2p1/2 -1/2   1   5     -31.70379599       -45067.577     0.332
   6   2p3/2  1/2  -2   7     -31.28080083         8615.375     0.333
   6   2p1/2  1/2   1   2     -31.70379636        45067.615    -0.332
   6   2p3/2  3/2  -2   2     -31.28080045        25846.184     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243777       -21239.018    -1.000
   6   3s1/2  1/2  -1   3      -3.38243350        21239.017     1.000
                                                     -0.001     0.000

   6   3p3/2 -3/2  -2  14      -1.64954656        -2970.484    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954515         -990.235    -0.333
   6   3p1/2 -1/2   1   5      -1.69772491        -5194.061     0.333
   6   3p3/2  1/2  -2   2      -1.64954373          990.088     0.333
   6   3p1/2  1/2   1   2      -1.69772632         5194.208    -0.333
   6   3p3/2  3/2  -2   2      -1.64954232         2970.484     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:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384285     -2023733.458    -0.991
   7   1s1/2  1/2  -1   1    -392.04384282      2023733.459     0.991
                                                      0.001    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947153      -180157.975    -0.998
   7   2s1/2  1/2  -1   2     -42.99946848       180157.991     0.998
                                                      0.017    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350014       -30276.039    -0.998
   7   2p3/2 -1/2  -2   3     -35.60349933       -10092.052    -0.333
   7   2p1/2 -1/2   1   5     -36.12378947       -53013.333     0.332
   7   2p3/2  1/2  -2   6     -35.60349853        10091.974     0.333
   7   2p1/2  1/2   1   2     -36.12379025        53013.408    -0.332
   7   2p3/2  3/2  -2   2     -35.60349773        30276.041     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94437299       -25400.884    -1.000
   7   3s1/2  1/2  -1   3      -3.94436503        25400.879     1.000
                                                     -0.005     0.000

   7   3p3/2 -3/2  -2  14      -2.02616116        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615856        -1200.917    -0.333
   7   3p1/2 -1/2   1   5      -2.08765046        -6327.322     0.333
   7   3p3/2  1/2  -2   3      -2.02615596         1200.660     0.333
   7   3p1/2  1/2   1   3      -2.08765307         6327.580    -0.333
   7   3p3/2  3/2  -2   3      -2.02615335         3602.364     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21200956     -2312160.886    -0.990
   8   1s1/2  1/2  -1   1    -430.21200961      2312160.885     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05686268      -209109.782    -0.998
   8   2s1/2  1/2  -1   2     -48.05687145       209109.733     0.998
                                                     -0.049     0.000

   8   2p3/2 -3/2  -2   9     -40.11152836       -35186.695    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153065       -11728.790    -0.333
   8   2p1/2 -1/2   1   5     -40.74512897       -61883.479     0.332
   8   2p3/2  1/2  -2   2     -40.11153294        11729.004     0.333
   8   2p1/2  1/2   1   2     -40.74512673        61883.274    -0.332
   8   2p3/2  3/2  -2   2     -40.11153524        35186.687     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566100       -29946.277    -1.000
   8   3s1/2  1/2  -1   3      -4.49568111        29946.302     1.000
                                                      0.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832539        -4286.122    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833185        -1428.404    -0.333
   8   3p1/2 -1/2   1   5      -2.46508438        -7565.528     0.333
   8   3p3/2  1/2  -2   3      -2.38833831         1429.013     0.333
   8   3p1/2  1/2   1   3      -2.46507789         7564.913    -0.333
   8   3p3/2  3/2  -2   3      -2.38834477         4286.128     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       -0.0319076463
                  INT       -0.0319076463     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002162
                  INT       -0.0000002162     RAT   0.9999999999
 IT   1  orbital  DNS       -0.0000000056
                  INT       -0.0000000056     RAT   0.9999999967
 IT   2  charge   DNS       -0.0407173689
                  INT       -0.0407173689     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000020177
                  INT       -0.0000020177     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000548
                  INT       -0.0000000548     RAT   1.0000000001
 IT   3  charge   DNS       -0.0225174704
                  INT       -0.0225174704     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000037718
                  INT       -0.0000037718     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000396
                  INT        0.0000000396     RAT   1.0000000006
 IT   4  charge   DNS       -0.0011949922
                  INT       -0.0011949922     RAT   1.0000000000
 IT   4  spin     DNS        0.0000026983
                  INT        0.0000026983     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000619
                  INT       -0.0000000619     RAT   0.9999999976
 IT   5  charge   DNS       -0.0319076463
                  INT       -0.0319076463     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002162
                  INT       -0.0000002162     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000056
                  INT       -0.0000000056     RAT   1.0000000010
 IT   6  charge   DNS       -0.0407173686
                  INT       -0.0407173686     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000020177
                  INT       -0.0000020177     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000548
                  INT       -0.0000000548     RAT   1.0000000002
 IT   7  charge   DNS       -0.0225174722
                  INT       -0.0225174722     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000037719
                  INT       -0.0000037719     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000000396
                  INT        0.0000000396     RAT   0.9999999995
 IT   8  charge   DNS       -0.0011950040
                  INT       -0.0011950040     RAT   1.0000000000
 IT   8  spin     DNS        0.0000026981
                  INT        0.0000026981     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000619
                  INT       -0.0000000619     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993798
 <SCF>:     TOTDOSEF    33.7958713291  TOTDOSEFX   33.7958713291

 <CHRDNS>:  TOTNOS       8.9999993798  DQ          -0.0000006202
 <CHRDNS>:  TOTDOS      33.7958713291  TOTDOSX     33.7958713291


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

 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    0.69782465


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063252 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00002  0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139   -0.0002  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.18728000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0001  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0001  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83504403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00012 -0.00000     0.01 v+c   -0.02
 E_band         3.48108895 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063252 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00002  0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139   -0.0002  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.18728001 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0001  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0001  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83504405 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00012 -0.00000     0.01 v+c   -0.02
 E_band         3.48108871 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202269 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642165549642     
 <SCF>:   QEL    21.913900853457385     
 <SCF>:   QEL    23.006917598580760     
 <SCF>:   QEL    24.087539558669896     
 <SCF>:   QEL    12.991642171957817     
 <SCF>:   QEL    21.913900881985295     
 <SCF>:   QEL    23.006917634092304     
 <SCF>:   QEL    24.087539135706908     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836   0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692   0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836   0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692   0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  2.6629D-06     B =  5.2688D-06
     rms-error for type  2:  V =  1.0375D-05     B =  1.0517D-05
     rms-error for type  3:  V =  4.0780D-06     B =  7.8009D-06
     rms-error for type  4:  V =  4.8562D-06     B =  9.1087D-06
     rms-error for type  5:  V =  2.8839D-06     B =  5.2688D-06
     rms-error for type  6:  V =  1.1646D-05     B =  1.0517D-05
     rms-error for type  7:  V =  2.8283D-06     B =  7.8009D-06
     rms-error for type  8:  V =  8.3694D-06     B =  9.1087D-06
     iter.  56     average:  V =  1.1646D-05     B =  1.0517D-05

     execution time for last iteration        11.127 sec


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


 *******************************************************************************
  56 ERR 0.116E-04 0.105E-04 EF  0.69782  0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397520     2     2    core     -
          Al     1  13   2  s  1/2      -6.758093     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636467     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148055     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703796
          Ti     2  22   2  p  3/2     -31.280801     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649544     6    18    core     -

          V      3  23   1  s  1/2    -392.043843     2     2    core     -
          V      3  23   2  s  1/2     -42.999470     2     4    core     -
          V      3  23   2  p  1/2     -36.123790
          V      3  23   2  p  3/2     -35.603499     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212010     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056867     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745128
          Cr     4  24   2  p  3/2     -40.111532     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397520     2     2    core     -
          Al     5  13   2  s  1/2      -6.758093     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636467     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148055     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703796
          Ti     6  22   2  p  3/2     -31.280801     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649544     6    18    core     -

          V      7  23   1  s  1/2    -392.043843     2     2    core     -
          V      7  23   2  s  1/2     -42.999470     2     4    core     -
          V      7  23   2  p  1/2     -36.123790
          V      7  23   2  p  3/2     -35.603499     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212010     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056867     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745128
          Cr     8  24   2  p  3/2     -40.111532     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752030      -345273.300    -0.997
   1   1s1/2  1/2  -1   1    -109.39752020       345273.300     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809278       -23343.663    -1.000
   1   2s1/2  1/2  -1   2      -6.75809266        23343.663     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893438        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893433        -1181.821    -0.333
   1   2p1/2 -1/2   1   6      -4.00127200        -6007.818     0.333
   1   2p3/2  1/2  -2   5      -3.96893427         1181.811     0.333
   1   2p1/2  1/2   1   2      -4.00127205         6007.828    -0.333
   1   2p3/2  3/2  -2   2      -3.96893422         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63646750     -1761354.661    -0.992
   2   1s1/2  1/2  -1   1    -355.63646748      1761354.661     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805565      -154129.298    -0.999
   2   2s1/2  1/2  -1   2     -38.14805413       154129.306     0.999
                                                      0.008    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080187       -25846.183    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080146        -8615.415    -0.333
   2   2p1/2 -1/2   1   5     -31.70379621       -45067.576     0.332
   2   2p3/2  1/2  -2   7     -31.28080106         8615.374     0.333
   2   2p1/2  1/2   1   2     -31.70379661        45067.616    -0.332
   2   2p3/2  3/2  -2   2     -31.28080065        25846.185     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243783       -21239.018    -1.000
   2   3s1/2  1/2  -1   3      -3.38243327        21239.017     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64954662        -2970.484    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954511         -990.240    -0.333
   2   3p1/2 -1/2   1   5      -1.69772477        -5194.056     0.333
   2   3p3/2  1/2  -2   2      -1.64954360          990.083     0.333
   2   3p1/2  1/2   1   2      -1.69772628         5194.213    -0.333
   2   3p3/2  3/2  -2   2      -1.64954209         2970.484     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384300     -2023733.458    -0.991
   3   1s1/2  1/2  -1   1    -392.04384296      2023733.459     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947122      -180157.977    -0.998
   3   2s1/2  1/2  -1   2     -42.99946882       180157.990     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.60349992       -30276.039    -0.998
   3   2p3/2 -1/2  -2   3     -35.60349928       -10092.044    -0.333
   3   2p1/2 -1/2   1   5     -36.12378959       -53013.341     0.332
   3   2p3/2  1/2  -2   7     -35.60349865        10091.982     0.333
   3   2p1/2  1/2   1   2     -36.12379021        53013.400    -0.332
   3   2p3/2  3/2  -2   2     -35.60349802        30276.041     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437201       -25400.884    -1.000
   3   3s1/2  1/2  -1   3      -3.94436574        25400.880     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02616020        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615815        -1200.889    -0.333
   3   3p1/2 -1/2   1   5      -2.08765060        -6327.349     0.333
   3   3p3/2  1/2  -2   2      -2.02615610         1200.687     0.333
   3   3p1/2  1/2   1   2      -2.08765266         6327.552    -0.333
   3   3p3/2  3/2  -2   2      -2.02615405         3602.364     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21201027     -2312160.887    -0.990
   4   1s1/2  1/2  -1   1    -430.21201032      2312160.885     0.990
                                                     -0.002     0.000

   4   2s1/2 -1/2  -1   7     -48.05686302      -209109.783    -0.998
   4   2s1/2  1/2  -1   2     -48.05687182       209109.734     0.998
                                                     -0.049     0.000

   4   2p3/2 -3/2  -2   9     -40.11152876       -35186.696    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153106       -11728.790    -0.333
   4   2p1/2 -1/2   1   5     -40.74512939       -61883.480     0.332
   4   2p3/2  1/2  -2   2     -40.11153336        11729.004     0.333
   4   2p1/2  1/2   1   2     -40.74512715        61883.274    -0.332
   4   2p3/2  3/2  -2   2     -40.11153566        35186.687     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566086       -29946.277    -1.000
   4   3s1/2  1/2  -1   3      -4.49568101        29946.303     1.000
                                                      0.026    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832526        -4286.122    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833173        -1428.403    -0.333
   4   3p1/2 -1/2   1   5      -2.46508428        -7565.529     0.333
   4   3p3/2  1/2  -2   3      -2.38833821         1429.014     0.333
   4   3p1/2  1/2   1   3      -2.46507777         7564.912    -0.333
   4   3p3/2  3/2  -2   3      -2.38834468         4286.128     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          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    -109.39752030      -345273.300    -0.997
   5   1s1/2  1/2  -1   1    -109.39752020       345273.300     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809278       -23343.663    -1.000
   5   2s1/2  1/2  -1   2      -6.75809266        23343.663     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893438        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893433        -1181.821    -0.333
   5   2p1/2 -1/2   1   6      -4.00127200        -6007.818     0.333
   5   2p3/2  1/2  -2   5      -3.96893427         1181.811     0.333
   5   2p1/2  1/2   1   2      -4.00127205         6007.828    -0.333
   5   2p3/2  3/2  -2   2      -3.96893422         3545.448     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    -355.63646750     -1761354.661    -0.992
   6   1s1/2  1/2  -1   1    -355.63646748      1761354.661     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805565      -154129.298    -0.999
   6   2s1/2  1/2  -1   2     -38.14805413       154129.306     0.999
                                                      0.008    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080187       -25846.183    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080146        -8615.415    -0.333
   6   2p1/2 -1/2   1   5     -31.70379622       -45067.576     0.332
   6   2p3/2  1/2  -2   7     -31.28080106         8615.374     0.333
   6   2p1/2  1/2   1   2     -31.70379661        45067.616    -0.332
   6   2p3/2  3/2  -2   2     -31.28080065        25846.185     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243783       -21239.018    -1.000
   6   3s1/2  1/2  -1   3      -3.38243327        21239.017     1.000
                                                     -0.001     0.000

   6   3p3/2 -3/2  -2  14      -1.64954662        -2970.484    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954511         -990.240    -0.333
   6   3p1/2 -1/2   1   5      -1.69772477        -5194.056     0.333
   6   3p3/2  1/2  -2   2      -1.64954360          990.083     0.333
   6   3p1/2  1/2   1   2      -1.69772628         5194.213    -0.333
   6   3p3/2  3/2  -2   2      -1.64954209         2970.484     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    -392.04384300     -2023733.458    -0.991
   7   1s1/2  1/2  -1   1    -392.04384296      2023733.459     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947122      -180157.977    -0.998
   7   2s1/2  1/2  -1   2     -42.99946882       180157.990     0.998
                                                      0.013    -0.000

   7   2p3/2 -3/2  -2   9     -35.60349992       -30276.039    -0.998
   7   2p3/2 -1/2  -2   3     -35.60349928       -10092.044    -0.333
   7   2p1/2 -1/2   1   5     -36.12378959       -53013.341     0.332
   7   2p3/2  1/2  -2   7     -35.60349865        10091.982     0.333
   7   2p1/2  1/2   1   2     -36.12379021        53013.400    -0.332
   7   2p3/2  3/2  -2   2     -35.60349802        30276.041     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94437201       -25400.884    -1.000
   7   3s1/2  1/2  -1   3      -3.94436574        25400.880     1.000
                                                     -0.004     0.000

   7   3p3/2 -3/2  -2  14      -2.02616020        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615815        -1200.889    -0.333
   7   3p1/2 -1/2   1   5      -2.08765060        -6327.349     0.333
   7   3p3/2  1/2  -2   2      -2.02615610         1200.687     0.333
   7   3p1/2  1/2   1   2      -2.08765266         6327.552    -0.333
   7   3p3/2  3/2  -2   2      -2.02615405         3602.364     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    -430.21201026     -2312160.887    -0.990
   8   1s1/2  1/2  -1   1    -430.21201031      2312160.885     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05686301      -209109.783    -0.998
   8   2s1/2  1/2  -1   2     -48.05687181       209109.734     0.998
                                                     -0.049     0.000

   8   2p3/2 -3/2  -2   9     -40.11152875       -35186.696    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153105       -11728.790    -0.333
   8   2p1/2 -1/2   1   5     -40.74512938       -61883.480     0.332
   8   2p3/2  1/2  -2   2     -40.11153335        11729.004     0.333
   8   2p1/2  1/2   1   2     -40.74512714        61883.274    -0.332
   8   2p3/2  3/2  -2   2     -40.11153565        35186.687     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566085       -29946.277    -1.000
   8   3s1/2  1/2  -1   3      -4.49568100        29946.303     1.000
                                                      0.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832525        -4286.122    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833173        -1428.403    -0.333
   8   3p1/2 -1/2   1   5      -2.46508427        -7565.529     0.333
   8   3p3/2  1/2  -2   3      -2.38833820         1429.014     0.333
   8   3p1/2  1/2   1   3      -2.46507776         7564.912    -0.333
   8   3p3/2  3/2  -2   3      -2.38834467         4286.128     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       -0.0319076424
                  INT       -0.0319076424     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002230
                  INT       -0.0000002230     RAT   0.9999999999
 IT   1  orbital  DNS       -0.0000000045
                  INT       -0.0000000045     RAT   1.0000000106
 IT   2  charge   DNS       -0.0407173948
                  INT       -0.0407173948     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000020492
                  INT       -0.0000020492     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000590
                  INT       -0.0000000590     RAT   1.0000000001
 IT   3  charge   DNS       -0.0225174884
                  INT       -0.0225174884     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000034334
                  INT       -0.0000034334     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000106
                  INT        0.0000000106     RAT   0.9999999975
 IT   4  charge   DNS       -0.0011949899
                  INT       -0.0011949899     RAT   1.0000000000
 IT   4  spin     DNS        0.0000025453
                  INT        0.0000025453     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000714
                  INT       -0.0000000714     RAT   0.9999999994
 IT   5  charge   DNS       -0.0319076424
                  INT       -0.0319076424     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002230
                  INT       -0.0000002230     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000045
                  INT       -0.0000000045     RAT   1.0000000091
 IT   6  charge   DNS       -0.0407173946
                  INT       -0.0407173946     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000020492
                  INT       -0.0000020492     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000590
                  INT       -0.0000000590     RAT   1.0000000001
 IT   7  charge   DNS       -0.0225174893
                  INT       -0.0225174893     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000034335
                  INT       -0.0000034335     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000000107
                  INT        0.0000000107     RAT   0.9999999984
 IT   8  charge   DNS       -0.0011949955
                  INT       -0.0011949955     RAT   1.0000000000
 IT   8  spin     DNS        0.0000025452
                  INT        0.0000025452     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000714
                  INT       -0.0000000714     RAT   0.9999999994

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999975202
 <SCF>:     TOTDOSEF    33.7958813029  TOTDOSEFX   33.7958813029

 <CHRDNS>:  TOTNOS       8.9999975202  DQ          -0.0000024798
 <CHRDNS>:  TOTDOS      33.7958813029  TOTDOSX     33.7958813029


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000248 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69782472


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063269 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00002  0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139   -0.0002  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.18728024 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0000  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83504425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00012 -0.00000     0.01 v+c   -0.02
 E_band         3.48108932 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063269 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00002  0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139   -0.0002  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.18728025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0000  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83504425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00012 -0.00000     0.01 v+c   -0.02
 E_band         3.48108921 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202322 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642009665442     
 <SCF>:   QEL    21.913900850356178     
 <SCF>:   QEL    23.006917496960398     
 <SCF>:   QEL    24.087539726619607     
 <SCF>:   QEL    12.991642012720268     
 <SCF>:   QEL    21.913900864566326     
 <SCF>:   QEL    23.006917510389272     
 <SCF>:   QEL    24.087539528722491     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  4.3226D-06     B =  5.3823D-06
     rms-error for type  2:  V =  9.9767D-06     B =  1.1018D-05
     rms-error for type  3:  V =  4.7260D-06     B =  5.7492D-06
     rms-error for type  4:  V =  2.2212D-06     B =  9.4072D-06
     rms-error for type  5:  V =  3.9934D-06     B =  5.3823D-06
     rms-error for type  6:  V =  1.0583D-05     B =  1.1018D-05
     rms-error for type  7:  V =  4.1337D-06     B =  5.7493D-06
     rms-error for type  8:  V =  3.0781D-06     B =  9.4072D-06
     iter.  57     average:  V =  1.0583D-05     B =  1.1018D-05

     execution time for last iteration        11.117 sec


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


 *******************************************************************************
  57 ERR 0.106E-04 0.110E-04 EF  0.69782  0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397520     2     2    core     -
          Al     1  13   2  s  1/2      -6.758093     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636468     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148055     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703797
          Ti     2  22   2  p  3/2     -31.280801     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649544     6    18    core     -

          V      3  23   1  s  1/2    -392.043843     2     2    core     -
          V      3  23   2  s  1/2     -42.999470     2     4    core     -
          V      3  23   2  p  1/2     -36.123790
          V      3  23   2  p  3/2     -35.603499     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212011     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056868     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745129
          Cr     4  24   2  p  3/2     -40.111532     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397520     2     2    core     -
          Al     5  13   2  s  1/2      -6.758093     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636468     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148055     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703797
          Ti     6  22   2  p  3/2     -31.280801     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649544     6    18    core     -

          V      7  23   1  s  1/2    -392.043843     2     2    core     -
          V      7  23   2  s  1/2     -42.999470     2     4    core     -
          V      7  23   2  p  1/2     -36.123790
          V      7  23   2  p  3/2     -35.603499     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212011     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056868     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745129
          Cr     8  24   2  p  3/2     -40.111532     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752024      -345273.300    -0.997
   1   1s1/2  1/2  -1   1    -109.39752015       345273.300     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809278       -23343.663    -1.000
   1   2s1/2  1/2  -1   2      -6.75809267        23343.663     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893438        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893433        -1181.821    -0.333
   1   2p1/2 -1/2   1   6      -4.00127200        -6007.818     0.333
   1   2p3/2  1/2  -2   5      -3.96893428         1181.811     0.333
   1   2p1/2  1/2   1   2      -4.00127205         6007.827    -0.333
   1   2p3/2  3/2  -2   2      -3.96893423         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63646795     -1761354.661    -0.992
   2   1s1/2  1/2  -1   1    -355.63646793      1761354.661     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805582      -154129.298    -0.999
   2   2s1/2  1/2  -1   2     -38.14805434       154129.306     0.999
                                                      0.008    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080207       -25846.183    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080168        -8615.415    -0.333
   2   2p1/2 -1/2   1   5     -31.70379644       -45067.577     0.332
   2   2p3/2  1/2  -2   7     -31.28080128         8615.375     0.333
   2   2p1/2  1/2   1   2     -31.70379683        45067.616    -0.332
   2   2p3/2  3/2  -2   2     -31.28080089        25846.185     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243777       -21239.018    -1.000
   2   3s1/2  1/2  -1   3      -3.38243336        21239.017     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64954656        -2970.484    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954510         -990.237    -0.333
   2   3p1/2 -1/2   1   5      -1.69772481        -5194.058     0.333
   2   3p3/2  1/2  -2   2      -1.64954363          990.085     0.333
   2   3p1/2  1/2   1   2      -1.69772627         5194.211    -0.333
   2   3p3/2  3/2  -2   2      -1.64954217         2970.484     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384323     -2023733.459    -0.991
   3   1s1/2  1/2  -1   1    -392.04384320      2023733.459     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947126      -180157.977    -0.998
   3   2s1/2  1/2  -1   2     -42.99946888       180157.990     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.60349998       -30276.039    -0.998
   3   2p3/2 -1/2  -2   3     -35.60349935       -10092.044    -0.333
   3   2p1/2 -1/2   1   5     -36.12378966       -53013.341     0.332
   3   2p3/2  1/2  -2   7     -35.60349872        10091.983     0.333
   3   2p1/2  1/2   1   2     -36.12379028        53013.400    -0.332
   3   2p3/2  3/2  -2   2     -35.60349809        30276.041     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437198       -25400.884    -1.000
   3   3s1/2  1/2  -1   3      -3.94436574        25400.880     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02616018        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615814        -1200.889    -0.333
   3   3p1/2 -1/2   1   5      -2.08765060        -6327.349     0.333
   3   3p3/2  1/2  -2   2      -2.02615610         1200.687     0.333
   3   3p1/2  1/2   1   2      -2.08765264         6327.552    -0.333
   3   3p3/2  3/2  -2   2      -2.02615406         3602.364     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21201090     -2312160.887    -0.990
   4   1s1/2  1/2  -1   1    -430.21201095      2312160.886     0.990
                                                     -0.002     0.000

   4   2s1/2 -1/2  -1   7     -48.05686329      -209109.784    -0.998
   4   2s1/2  1/2  -1   2     -48.05687194       209109.735     0.998
                                                     -0.048     0.000

   4   2p3/2 -3/2  -2   9     -40.11152906       -35186.696    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153132       -11728.792    -0.333
   4   2p1/2 -1/2   1   5     -40.74512962       -61883.479     0.332
   4   2p3/2  1/2  -2   2     -40.11153358        11729.002     0.333
   4   2p1/2  1/2   1   2     -40.74512741        61883.276    -0.332
   4   2p3/2  3/2  -2   2     -40.11153584        35186.688     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566101       -29946.277    -1.000
   4   3s1/2  1/2  -1   3      -4.49568086        29946.302     1.000
                                                      0.025    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832541        -4286.122    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833178        -1428.408    -0.333
   4   3p1/2 -1/2   1   5      -2.46508423        -7565.524     0.333
   4   3p3/2  1/2  -2   3      -2.38833816         1429.009     0.333
   4   3p1/2  1/2   1   3      -2.46507782         7564.917    -0.333
   4   3p3/2  3/2  -2   3      -2.38834454         4286.128     1.000
                                                     -0.000    -0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39752025      -345273.300    -0.997
   5   1s1/2  1/2  -1   1    -109.39752015       345273.300     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809279       -23343.663    -1.000
   5   2s1/2  1/2  -1   2      -6.75809267        23343.663     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893438        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893433        -1181.821    -0.333
   5   2p1/2 -1/2   1   6      -4.00127201        -6007.818     0.333
   5   2p3/2  1/2  -2   5      -3.96893428         1181.811     0.333
   5   2p1/2  1/2   1   2      -4.00127205         6007.827    -0.333
   5   2p3/2  3/2  -2   2      -3.96893423         3545.448     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    -355.63646795     -1761354.661    -0.992
   6   1s1/2  1/2  -1   1    -355.63646793      1761354.661     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805582      -154129.298    -0.999
   6   2s1/2  1/2  -1   2     -38.14805434       154129.306     0.999
                                                      0.008    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080207       -25846.183    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080168        -8615.415    -0.333
   6   2p1/2 -1/2   1   5     -31.70379645       -45067.577     0.332
   6   2p3/2  1/2  -2   7     -31.28080128         8615.375     0.333
   6   2p1/2  1/2   1   2     -31.70379683        45067.616    -0.332
   6   2p3/2  3/2  -2   2     -31.28080089        25846.185     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243778       -21239.018    -1.000
   6   3s1/2  1/2  -1   3      -3.38243336        21239.017     1.000
                                                     -0.001     0.000

   6   3p3/2 -3/2  -2  14      -1.64954656        -2970.484    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954510         -990.237    -0.333
   6   3p1/2 -1/2   1   5      -1.69772481        -5194.058     0.333
   6   3p3/2  1/2  -2   2      -1.64954363          990.085     0.333
   6   3p1/2  1/2   1   2      -1.69772627         5194.211    -0.333
   6   3p3/2  3/2  -2   2      -1.64954217         2970.484     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:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384323     -2023733.459    -0.991
   7   1s1/2  1/2  -1   1    -392.04384320      2023733.459     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947126      -180157.977    -0.998
   7   2s1/2  1/2  -1   2     -42.99946888       180157.990     0.998
                                                      0.013    -0.000

   7   2p3/2 -3/2  -2   9     -35.60349998       -30276.039    -0.998
   7   2p3/2 -1/2  -2   3     -35.60349935       -10092.044    -0.333
   7   2p1/2 -1/2   1   5     -36.12378966       -53013.341     0.332
   7   2p3/2  1/2  -2   7     -35.60349872        10091.983     0.333
   7   2p1/2  1/2   1   2     -36.12379028        53013.400    -0.332
   7   2p3/2  3/2  -2   2     -35.60349809        30276.041     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94437198       -25400.884    -1.000
   7   3s1/2  1/2  -1   3      -3.94436574        25400.880     1.000
                                                     -0.004     0.000

   7   3p3/2 -3/2  -2  14      -2.02616018        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615814        -1200.889    -0.333
   7   3p1/2 -1/2   1   5      -2.08765060        -6327.349     0.333
   7   3p3/2  1/2  -2   2      -2.02615610         1200.687     0.333
   7   3p1/2  1/2   1   2      -2.08765265         6327.552    -0.333
   7   3p3/2  3/2  -2   2      -2.02615406         3602.364     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    -430.21201088     -2312160.887    -0.990
   8   1s1/2  1/2  -1   1    -430.21201093      2312160.886     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05686327      -209109.784    -0.998
   8   2s1/2  1/2  -1   2     -48.05687193       209109.735     0.998
                                                     -0.048     0.000

   8   2p3/2 -3/2  -2   9     -40.11152905       -35186.696    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153131       -11728.792    -0.333
   8   2p1/2 -1/2   1   5     -40.74512961       -61883.479     0.332
   8   2p3/2  1/2  -2   2     -40.11153357        11729.002     0.333
   8   2p1/2  1/2   1   2     -40.74512740        61883.276    -0.332
   8   2p3/2  3/2  -2   2     -40.11153583        35186.688     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566101       -29946.277    -1.000
   8   3s1/2  1/2  -1   3      -4.49568085        29946.302     1.000
                                                      0.025    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832540        -4286.122    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833178        -1428.408    -0.333
   8   3p1/2 -1/2   1   5      -2.46508423        -7565.524     0.333
   8   3p3/2  1/2  -2   3      -2.38833815         1429.009     0.333
   8   3p1/2  1/2   1   3      -2.46507781         7564.917    -0.333
   8   3p3/2  3/2  -2   3      -2.38834453         4286.128     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       -0.0319076482
                  INT       -0.0319076482     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002198
                  INT       -0.0000002198     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000044
                  INT       -0.0000000044     RAT   1.0000000015
 IT   2  charge   DNS       -0.0407173665
                  INT       -0.0407173665     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000020020
                  INT       -0.0000020020     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000589
                  INT       -0.0000000589     RAT   0.9999999999
 IT   3  charge   DNS       -0.0225174695
                  INT       -0.0225174695     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000033961
                  INT       -0.0000033961     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000116
                  INT        0.0000000116     RAT   1.0000000002
 IT   4  charge   DNS       -0.0011949998
                  INT       -0.0011949998     RAT   1.0000000000
 IT   4  spin     DNS        0.0000025119
                  INT        0.0000025119     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000693
                  INT       -0.0000000693     RAT   0.9999999990
 IT   5  charge   DNS       -0.0319076482
                  INT       -0.0319076482     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002198
                  INT       -0.0000002198     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000044
                  INT       -0.0000000044     RAT   1.0000000029
 IT   6  charge   DNS       -0.0407173664
                  INT       -0.0407173664     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000020020
                  INT       -0.0000020020     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000589
                  INT       -0.0000000589     RAT   0.9999999999
 IT   7  charge   DNS       -0.0225174704
                  INT       -0.0225174704     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000033961
                  INT       -0.0000033961     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000000116
                  INT        0.0000000116     RAT   1.0000000020
 IT   8  charge   DNS       -0.0011950063
                  INT       -0.0011950063     RAT   1.0000000000
 IT   8  spin     DNS        0.0000025118
                  INT        0.0000025118     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000693
                  INT       -0.0000000693     RAT   0.9999999996

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998106
 <SCF>:     TOTDOSEF    33.7958598054  TOTDOSEFX   33.7958598054

 <CHRDNS>:  TOTNOS       8.9999998106  DQ          -0.0000001894
 <CHRDNS>:  TOTDOS      33.7958598054  TOTDOSX     33.7958598054


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000019 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69782473


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00002  0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139   -0.0002  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.18728020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0000  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83504429 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00012 -0.00000     0.01 v+c   -0.02
 E_band         3.48108937 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00002  0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139   -0.0002  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.18728021 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0000  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83504429 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00012 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000 -0.00000    0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00012 -0.00000     0.01 v+c   -0.02
 E_band         3.48108924 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202325 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642033322657     
 <SCF>:   QEL    21.913900731793174     
 <SCF>:   QEL    23.006917544904368     
 <SCF>:   QEL    24.087539786806961     
 <SCF>:   QEL    12.991642036840931     
 <SCF>:   QEL    21.913900747346780     
 <SCF>:   QEL    23.006917564983766     
 <SCF>:   QEL    24.087539554001339     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836   0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  3.7054D-06     B =  5.1235D-06
     rms-error for type  2:  V =  8.0231D-06     B =  1.0719D-05
     rms-error for type  3:  V =  4.0952D-06     B =  5.7453D-06
     rms-error for type  4:  V =  2.1785D-06     B =  8.7173D-06
     rms-error for type  5:  V =  3.3357D-06     B =  5.1235D-06
     rms-error for type  6:  V =  8.7108D-06     B =  1.0719D-05
     rms-error for type  7:  V =  3.3571D-06     B =  5.7453D-06
     rms-error for type  8:  V =  2.6853D-06     B =  8.7173D-06
     iter.  58     average:  V =  8.7108D-06     B =  1.0719D-05

     execution time for last iteration        11.118 sec


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


 *******************************************************************************
  58 ERR 0.871E-05 0.107E-04 EF  0.69782  0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758093     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636472     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148057     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703799
          Ti     2  22   2  p  3/2     -31.280804     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043845     2     2    core     -
          V      3  23   2  s  1/2     -42.999471     2     4    core     -
          V      3  23   2  p  1/2     -36.123791
          V      3  23   2  p  3/2     -35.603500     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212016     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056870     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745131
          Cr     4  24   2  p  3/2     -40.111535     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758093     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636472     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148057     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703799
          Ti     6  22   2  p  3/2     -31.280804     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043845     2     2    core     -
          V      7  23   2  s  1/2     -42.999471     2     4    core     -
          V      7  23   2  p  1/2     -36.123791
          V      7  23   2  p  3/2     -35.603500     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212016     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056870     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745131
          Cr     8  24   2  p  3/2     -40.111535     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752067      -345273.300    -0.997
   1   1s1/2  1/2  -1   1    -109.39752060       345273.301     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809273       -23343.663    -1.000
   1   2s1/2  1/2  -1   2      -6.75809263        23343.663     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893433        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893429        -1181.820    -0.333
   1   2p1/2 -1/2   1   6      -4.00127198        -6007.819     0.333
   1   2p3/2  1/2  -2   6      -3.96893426         1181.812     0.333
   1   2p1/2  1/2   1   2      -4.00127202         6007.826    -0.333
   1   2p3/2  3/2  -2   2      -3.96893422         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647153     -1761354.663    -0.992
   2   1s1/2  1/2  -1   1    -355.63647151      1761354.664     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805752      -154129.303    -0.999
   2   2s1/2  1/2  -1   2     -38.14805631       154129.309     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080401       -25846.184    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080368        -8615.412    -0.333
   2   2p1/2 -1/2   1   5     -31.70379853       -45067.582     0.332
   2   2p3/2  1/2  -2   2     -31.28080336         8615.378     0.333
   2   2p1/2  1/2   1   2     -31.70379885        45067.614    -0.332
   2   2p3/2  3/2  -2   2     -31.28080303        25846.185     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243764       -21239.020    -1.000
   2   3s1/2  1/2  -1   2      -3.38243400        21239.019     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64954638        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954518         -990.224    -0.333
   2   3p1/2 -1/2   1   5      -1.69772515        -5194.073     0.333
   2   3p3/2  1/2  -2   2      -1.64954397          990.099     0.333
   2   3p1/2  1/2   1   2      -1.69772636         5194.198    -0.333
   2   3p3/2  3/2  -2   2      -1.64954276         2970.484     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384536     -2023733.460    -0.991
   3   1s1/2  1/2  -1   1    -392.04384532      2023733.461     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947225      -180157.980    -0.998
   3   2s1/2  1/2  -1   2     -42.99946976       180157.993     0.998
                                                      0.014    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350110       -30276.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350044       -10092.046    -0.333
   3   2p1/2 -1/2   1   5     -36.12379074       -53013.341     0.332
   3   2p3/2  1/2  -2   7     -35.60349979        10091.982     0.333
   3   2p1/2  1/2   1   2     -36.12379138        53013.403    -0.332
   3   2p3/2  3/2  -2   2     -35.60349913        30276.042     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437214       -25400.884    -1.000
   3   3s1/2  1/2  -1   3      -3.94436564        25400.880     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02616033        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615820        -1200.893    -0.333
   3   3p1/2 -1/2   1   5      -2.08765058        -6327.345     0.333
   3   3p3/2  1/2  -2   2      -2.02615608         1200.683     0.333
   3   3p1/2  1/2   1   2      -2.08765271         6327.556    -0.333
   3   3p3/2  3/2  -2   2      -2.02615395         3602.364     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21201607     -2312160.891    -0.990
   4   1s1/2  1/2  -1   1    -430.21201611      2312160.890     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05686605      -209109.788    -0.998
   4   2s1/2  1/2  -1   2     -48.05687396       209109.744     0.998
                                                     -0.044     0.000

   4   2p3/2 -3/2  -2   9     -40.11153209       -35186.697    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153416       -11728.802    -0.333
   4   2p1/2 -1/2   1   5     -40.74513230       -61883.472     0.332
   4   2p3/2  1/2  -2   2     -40.11153623        11728.994     0.333
   4   2p1/2  1/2   1   2     -40.74513028        61883.288    -0.332
   4   2p3/2  3/2  -2   2     -40.11153829        35186.689     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566192       -29946.281    -1.000
   4   3s1/2  1/2  -1   3      -4.49568014        29946.303     1.000
                                                      0.022    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832625        -4286.123    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833212        -1428.432    -0.333
   4   3p1/2 -1/2   1   5      -2.46508406        -7565.500     0.333
   4   3p3/2  1/2  -2   3      -2.38833798         1428.985     0.333
   4   3p1/2  1/2   1   3      -2.46507817         7564.942    -0.333
   4   3p3/2  3/2  -2   3      -2.38834385         4286.128     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.023
                                      (S)            -0.023
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39752067      -345273.300    -0.997
   5   1s1/2  1/2  -1   1    -109.39752060       345273.301     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809273       -23343.663    -1.000
   5   2s1/2  1/2  -1   2      -6.75809263        23343.663     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893433        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893429        -1181.820    -0.333
   5   2p1/2 -1/2   1   6      -4.00127198        -6007.819     0.333
   5   2p3/2  1/2  -2   6      -3.96893426         1181.812     0.333
   5   2p1/2  1/2   1   2      -4.00127202         6007.826    -0.333
   5   2p3/2  3/2  -2   2      -3.96893422         3545.448     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    -355.63647153     -1761354.663    -0.992
   6   1s1/2  1/2  -1   1    -355.63647151      1761354.664     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805752      -154129.303    -0.999
   6   2s1/2  1/2  -1   2     -38.14805631       154129.309     0.999
                                                      0.007    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080401       -25846.184    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080368        -8615.412    -0.333
   6   2p1/2 -1/2   1   5     -31.70379853       -45067.582     0.332
   6   2p3/2  1/2  -2   2     -31.28080336         8615.378     0.333
   6   2p1/2  1/2   1   2     -31.70379885        45067.614    -0.332
   6   2p3/2  3/2  -2   2     -31.28080303        25846.185     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243764       -21239.020    -1.000
   6   3s1/2  1/2  -1   2      -3.38243400        21239.019     1.000
                                                     -0.001     0.000

   6   3p3/2 -3/2  -2  14      -1.64954638        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954518         -990.224    -0.333
   6   3p1/2 -1/2   1   5      -1.69772515        -5194.073     0.333
   6   3p3/2  1/2  -2   2      -1.64954397          990.099     0.333
   6   3p1/2  1/2   1   2      -1.69772636         5194.198    -0.333
   6   3p3/2  3/2  -2   2      -1.64954276         2970.484     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:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384536     -2023733.460    -0.991
   7   1s1/2  1/2  -1   1    -392.04384532      2023733.461     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947225      -180157.980    -0.998
   7   2s1/2  1/2  -1   2     -42.99946976       180157.993     0.998
                                                      0.014    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350110       -30276.040    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350044       -10092.046    -0.333
   7   2p1/2 -1/2   1   5     -36.12379074       -53013.341     0.332
   7   2p3/2  1/2  -2   7     -35.60349979        10091.982     0.333
   7   2p1/2  1/2   1   2     -36.12379138        53013.403    -0.332
   7   2p3/2  3/2  -2   2     -35.60349913        30276.042     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94437214       -25400.884    -1.000
   7   3s1/2  1/2  -1   3      -3.94436564        25400.880     1.000
                                                     -0.004     0.000

   7   3p3/2 -3/2  -2  14      -2.02616033        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615820        -1200.893    -0.333
   7   3p1/2 -1/2   1   5      -2.08765058        -6327.345     0.333
   7   3p3/2  1/2  -2   2      -2.02615608         1200.683     0.333
   7   3p1/2  1/2   1   2      -2.08765271         6327.556    -0.333
   7   3p3/2  3/2  -2   2      -2.02615395         3602.364     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    -430.21201608     -2312160.891    -0.990
   8   1s1/2  1/2  -1   1    -430.21201611      2312160.890     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05686605      -209109.788    -0.998
   8   2s1/2  1/2  -1   2     -48.05687397       209109.744     0.998
                                                     -0.044     0.000

   8   2p3/2 -3/2  -2   9     -40.11153210       -35186.697    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153416       -11728.802    -0.333
   8   2p1/2 -1/2   1   5     -40.74513230       -61883.472     0.332
   8   2p3/2  1/2  -2   2     -40.11153623        11728.994     0.333
   8   2p1/2  1/2   1   2     -40.74513028        61883.288    -0.332
   8   2p3/2  3/2  -2   2     -40.11153829        35186.689     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566192       -29946.281    -1.000
   8   3s1/2  1/2  -1   3      -4.49568014        29946.303     1.000
                                                      0.022    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832625        -4286.123    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833212        -1428.432    -0.333
   8   3p1/2 -1/2   1   5      -2.46508407        -7565.500     0.333
   8   3p3/2  1/2  -2   3      -2.38833799         1428.985     0.333
   8   3p1/2  1/2   1   3      -2.46507817         7564.942    -0.333
   8   3p3/2  3/2  -2   3      -2.38834385         4286.128     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       -0.0319076499
                  INT       -0.0319076499     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002002
                  INT       -0.0000002002     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000044
                  INT       -0.0000000044     RAT   1.0000000024
 IT   2  charge   DNS       -0.0407173799
                  INT       -0.0407173799     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000017512
                  INT       -0.0000017512     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000567
                  INT       -0.0000000567     RAT   0.9999999996
 IT   3  charge   DNS       -0.0225174674
                  INT       -0.0225174674     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000032762
                  INT       -0.0000032762     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000237
                  INT        0.0000000237     RAT   0.9999999997
 IT   4  charge   DNS       -0.0011950093
                  INT       -0.0011950093     RAT   1.0000000000
 IT   4  spin     DNS        0.0000023735
                  INT        0.0000023735     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000572
                  INT       -0.0000000572     RAT   1.0000000003
 IT   5  charge   DNS       -0.0319076499
                  INT       -0.0319076499     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002002
                  INT       -0.0000002002     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000044
                  INT       -0.0000000044     RAT   0.9999999954
 IT   6  charge   DNS       -0.0407173799
                  INT       -0.0407173799     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000017512
                  INT       -0.0000017512     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000567
                  INT       -0.0000000567     RAT   0.9999999998
 IT   7  charge   DNS       -0.0225174675
                  INT       -0.0225174675     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000032762
                  INT       -0.0000032762     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000000237
                  INT        0.0000000237     RAT   0.9999999993
 IT   8  charge   DNS       -0.0011950083
                  INT       -0.0011950083     RAT   1.0000000000
 IT   8  spin     DNS        0.0000023734
                  INT        0.0000023734     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000572
                  INT       -0.0000000572     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000848
 <SCF>:     TOTDOSEF    33.7958597746  TOTDOSEFX   33.7958597746

 <CHRDNS>:  TOTNOS       9.0000000848  DQ           0.0000000848
 <CHRDNS>:  TOTDOS      33.7958597746  TOTDOSX     33.7958597746


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

 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    0.69782472


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00002  0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.18728014 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0000  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83504432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00011 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00011 -0.00000     0.01 v+c   -0.02
 E_band         3.48108926 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00002  0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.18728014 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.7500   5.0069    0.0000  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83504431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00011 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00011 -0.00000     0.01 v+c   -0.02
 E_band         3.48108928 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202322 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642157935246     
 <SCF>:   QEL    21.913900491588514     
 <SCF>:   QEL    23.006917686661474     
 <SCF>:   QEL    24.087539652095604     
 <SCF>:   QEL    12.991642157598760     
 <SCF>:   QEL    21.913900491685130     
 <SCF>:   QEL    23.006917674384741     
 <SCF>:   QEL    24.087539688050562     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836   0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610   0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754   0.00000    2   0.00000  -0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.8794D-06     B =  3.8948D-06
     rms-error for type  2:  V =  2.6628D-06     B =  8.7880D-06
     rms-error for type  3:  V =  1.5260D-06     B =  6.0180D-06
     rms-error for type  4:  V =  1.2734D-06     B =  6.1677D-06
     rms-error for type  5:  V =  1.8739D-06     B =  3.8948D-06
     rms-error for type  6:  V =  2.6044D-06     B =  8.7880D-06
     rms-error for type  7:  V =  1.7249D-06     B =  6.0180D-06
     rms-error for type  8:  V =  1.2891D-06     B =  6.1677D-06
     iter.  59     average:  V =  2.6628D-06     B =  8.7880D-06

     execution time for last iteration        11.104 sec


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


 *******************************************************************************
  59 ERR 0.266E-05 0.879E-05 EF  0.69782 -0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758093     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636474     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703800
          Ti     2  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043847     2     2    core     -
          V      3  23   2  s  1/2     -42.999472     2     4    core     -
          V      3  23   2  p  1/2     -36.123792
          V      3  23   2  p  3/2     -35.603501     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212020     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745133
          Cr     4  24   2  p  3/2     -40.111537     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758093     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636474     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703800
          Ti     6  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043847     2     2    core     -
          V      7  23   2  s  1/2     -42.999472     2     4    core     -
          V      7  23   2  p  1/2     -36.123792
          V      7  23   2  p  3/2     -35.603501     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212020     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745133
          Cr     8  24   2  p  3/2     -40.111537     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752088      -345273.301    -0.997
   1   1s1/2  1/2  -1   1    -109.39752082       345273.301     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809266       -23343.664    -1.000
   1   2s1/2  1/2  -1   2      -6.75809258        23343.664     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893427        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893424        -1181.819    -0.333
   1   2p1/2 -1/2   1   6      -4.00127193        -6007.820     0.333
   1   2p3/2  1/2  -2   6      -3.96893421         1181.813     0.333
   1   2p1/2  1/2   1   2      -4.00127197         6007.826    -0.333
   1   2p3/2  3/2  -2   1      -3.96893417         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647448     -1761354.665    -0.992
   2   1s1/2  1/2  -1   1    -355.63647446      1761354.665     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805892      -154129.306    -0.999
   2   2s1/2  1/2  -1   2     -38.14805787       154129.312     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080559       -25846.185    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080531        -8615.409    -0.333
   2   2p1/2 -1/2   1   5     -31.70380022       -45067.585     0.332
   2   2p3/2  1/2  -2   2     -31.28080503         8615.381     0.333
   2   2p1/2  1/2   1   2     -31.70380049        45067.613    -0.332
   2   2p3/2  3/2  -2   1     -31.28080475        25846.186     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243760       -21239.022    -1.000
   2   3s1/2  1/2  -1   2      -3.38243448        21239.021     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64954630        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954526         -990.215    -0.333
   2   3p1/2 -1/2   1   5      -1.69772542        -5194.082     0.333
   2   3p3/2  1/2  -2   2      -1.64954423          990.108     0.333
   2   3p1/2  1/2   1   2      -1.69772645         5194.190    -0.333
   2   3p3/2  3/2  -2   2      -1.64954320         2970.485     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384711     -2023733.461    -0.991
   3   1s1/2  1/2  -1   1    -392.04384708      2023733.462     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947277      -180157.983    -0.998
   3   2s1/2  1/2  -1   2     -42.99947069       180157.994     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350179       -30276.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350124       -10092.041    -0.333
   3   2p1/2 -1/2   1   5     -36.12379165       -53013.347     0.332
   3   2p3/2  1/2  -2   7     -35.60350069        10091.987     0.333
   3   2p1/2  1/2   1   2     -36.12379219        53013.398    -0.332
   3   2p3/2  3/2  -2   2     -35.60350014        30276.042     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437163       -25400.885    -1.000
   3   3s1/2  1/2  -1   3      -3.94436618        25400.881     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02615983        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615805        -1200.876    -0.333
   3   3p1/2 -1/2   1   5      -2.08765078        -6327.363     0.333
   3   3p3/2  1/2  -2   2      -2.02615627         1200.700     0.333
   3   3p1/2  1/2   1   2      -2.08765256         6327.539    -0.333
   3   3p3/2  3/2  -2   2      -2.02615449         3602.364     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21202033     -2312160.894    -0.990
   4   1s1/2  1/2  -1   1    -430.21202036      2312160.893     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05686828      -209109.792    -0.998
   4   2s1/2  1/2  -1   2     -48.05687549       209109.751     0.998
                                                     -0.040     0.000

   4   2p3/2 -3/2  -2   9     -40.11153454       -35186.698    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153642       -11728.810    -0.333
   4   2p1/2 -1/2   1   5     -40.74513440       -61883.466     0.332
   4   2p3/2  1/2  -2   6     -40.11153830        11728.986     0.333
   4   2p1/2  1/2   1   2     -40.74513256        61883.298    -0.332
   4   2p3/2  3/2  -2   2     -40.11154018        35186.691     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566275       -29946.284    -1.000
   4   3s1/2  1/2  -1   3      -4.49567945        29946.304     1.000
                                                      0.020    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832703        -4286.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833242        -1428.455    -0.333
   4   3p1/2 -1/2   1   5      -2.46508389        -7565.478     0.333
   4   3p3/2  1/2  -2   3      -2.38833781         1428.963     0.333
   4   3p1/2  1/2   1   3      -2.46507848         7564.966    -0.333
   4   3p3/2  3/2  -2   3      -2.38834319         4286.128     1.000
                                                     -0.000    -0.000

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


          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    -109.39752088      -345273.301    -0.997
   5   1s1/2  1/2  -1   1    -109.39752082       345273.301     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809266       -23343.664    -1.000
   5   2s1/2  1/2  -1   2      -6.75809258        23343.664     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893427        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893424        -1181.819    -0.333
   5   2p1/2 -1/2   1   6      -4.00127193        -6007.820     0.333
   5   2p3/2  1/2  -2   6      -3.96893421         1181.813     0.333
   5   2p1/2  1/2   1   2      -4.00127197         6007.826    -0.333
   5   2p3/2  3/2  -2   1      -3.96893417         3545.448     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    -355.63647448     -1761354.665    -0.992
   6   1s1/2  1/2  -1   1    -355.63647446      1761354.665     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805892      -154129.306    -0.999
   6   2s1/2  1/2  -1   2     -38.14805787       154129.312     0.999
                                                      0.006    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080559       -25846.185    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080531        -8615.409    -0.333
   6   2p1/2 -1/2   1   5     -31.70380022       -45067.585     0.332
   6   2p3/2  1/2  -2   2     -31.28080503         8615.381     0.333
   6   2p1/2  1/2   1   2     -31.70380049        45067.613    -0.332
   6   2p3/2  3/2  -2   1     -31.28080475        25846.186     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243760       -21239.022    -1.000
   6   3s1/2  1/2  -1   2      -3.38243448        21239.021     1.000
                                                     -0.001     0.000

   6   3p3/2 -3/2  -2  14      -1.64954630        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954526         -990.215    -0.333
   6   3p1/2 -1/2   1   5      -1.69772542        -5194.082     0.333
   6   3p3/2  1/2  -2   2      -1.64954423          990.108     0.333
   6   3p1/2  1/2   1   2      -1.69772645         5194.190    -0.333
   6   3p3/2  3/2  -2   2      -1.64954319         2970.485     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384711     -2023733.461    -0.991
   7   1s1/2  1/2  -1   1    -392.04384708      2023733.462     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947277      -180157.983    -0.998
   7   2s1/2  1/2  -1   2     -42.99947069       180157.994     0.998
                                                      0.011    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350179       -30276.040    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350124       -10092.041    -0.333
   7   2p1/2 -1/2   1   5     -36.12379165       -53013.347     0.332
   7   2p3/2  1/2  -2   7     -35.60350069        10091.987     0.333
   7   2p1/2  1/2   1   2     -36.12379219        53013.398    -0.332
   7   2p3/2  3/2  -2   2     -35.60350014        30276.042     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94437163       -25400.885    -1.000
   7   3s1/2  1/2  -1   3      -3.94436618        25400.881     1.000
                                                     -0.003     0.000

   7   3p3/2 -3/2  -2  14      -2.02615983        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615805        -1200.876    -0.333
   7   3p1/2 -1/2   1   5      -2.08765078        -6327.363     0.333
   7   3p3/2  1/2  -2   2      -2.02615627         1200.700     0.333
   7   3p1/2  1/2   1   2      -2.08765256         6327.539    -0.333
   7   3p3/2  3/2  -2   2      -2.02615449         3602.364     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:  0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21202034     -2312160.894    -0.990
   8   1s1/2  1/2  -1   1    -430.21202036      2312160.893     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05686828      -209109.792    -0.998
   8   2s1/2  1/2  -1   2     -48.05687549       209109.751     0.998
                                                     -0.040     0.000

   8   2p3/2 -3/2  -2   9     -40.11153454       -35186.698    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153642       -11728.810    -0.333
   8   2p1/2 -1/2   1   5     -40.74513440       -61883.466     0.332
   8   2p3/2  1/2  -2   6     -40.11153830        11728.986     0.333
   8   2p1/2  1/2   1   2     -40.74513256        61883.298    -0.332
   8   2p3/2  3/2  -2   2     -40.11154018        35186.691     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566275       -29946.284    -1.000
   8   3s1/2  1/2  -1   3      -4.49567946        29946.304     1.000
                                                      0.020    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832703        -4286.124    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833242        -1428.455    -0.333
   8   3p1/2 -1/2   1   5      -2.46508389        -7565.478     0.333
   8   3p3/2  1/2  -2   3      -2.38833781         1428.963     0.333
   8   3p1/2  1/2   1   3      -2.46507848         7564.966    -0.333
   8   3p3/2  3/2  -2   3      -2.38834320         4286.128     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       -0.0319076500
                  INT       -0.0319076500     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001871
                  INT       -0.0000001871     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000035
                  INT       -0.0000000035     RAT   0.9999999846
 IT   2  charge   DNS       -0.0407173897
                  INT       -0.0407173897     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000015371
                  INT       -0.0000015371     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000579
                  INT       -0.0000000579     RAT   0.9999999996
 IT   3  charge   DNS       -0.0225174627
                  INT       -0.0225174627     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000029033
                  INT       -0.0000029033     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000129
                  INT        0.0000000129     RAT   1.0000000000
 IT   4  charge   DNS       -0.0011950154
                  INT       -0.0011950154     RAT   1.0000000000
 IT   4  spin     DNS        0.0000021237
                  INT        0.0000021237     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000527
                  INT       -0.0000000527     RAT   0.9999999999
 IT   5  charge   DNS       -0.0319076500
                  INT       -0.0319076500     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001871
                  INT       -0.0000001871     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000035
                  INT       -0.0000000035     RAT   0.9999999984
 IT   6  charge   DNS       -0.0407173899
                  INT       -0.0407173899     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000015371
                  INT       -0.0000015371     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000579
                  INT       -0.0000000579     RAT   0.9999999996
 IT   7  charge   DNS       -0.0225174622
                  INT       -0.0225174622     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000029034
                  INT       -0.0000029034     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000000129
                  INT        0.0000000129     RAT   1.0000000013
 IT   8  charge   DNS       -0.0011950139
                  INT       -0.0011950139     RAT   1.0000000000
 IT   8  spin     DNS        0.0000021235
                  INT        0.0000021235     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000527
                  INT       -0.0000000527     RAT   0.9999999996

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001056
 <SCF>:     TOTDOSEF    33.7958613177  TOTDOSEFX   33.7958613177

 <CHRDNS>:  TOTNOS       9.0000001056  DQ           0.0000001056
 <CHRDNS>:  TOTDOS      33.7958613177  TOTDOSX     33.7958613177


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

 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    0.69782472


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063269 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00002 -0.00000    -0.01 v+c   -0.00
 E_band         2.18728015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83504440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00010 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.48108914 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063269 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.01
  f    0.4144   0.0673   -0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00002 -0.00000    -0.01 v+c   -0.00
 E_band         2.18728015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83504441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00010 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.48108917 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202320 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642145943539     
 <SCF>:   QEL    21.913900409072465     
 <SCF>:   QEL    23.006917914957683     
 <SCF>:   QEL    24.087539504582036     
 <SCF>:   QEL    12.991642144964114     
 <SCF>:   QEL    21.913900402737951     
 <SCF>:   QEL    23.006917920915537     
 <SCF>:   QEL    24.087539556826677     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836   0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610   0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836   0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610   0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692   0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754   0.00000    2   0.00000  -0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.1439D-06     B =  2.7886D-06
     rms-error for type  2:  V =  7.6920D-07     B =  7.4794D-06
     rms-error for type  3:  V =  1.9053D-06     B =  4.8031D-06
     rms-error for type  4:  V =  1.4870D-06     B =  4.5588D-06
     rms-error for type  5:  V =  1.0456D-06     B =  2.7886D-06
     rms-error for type  6:  V =  9.5426D-07     B =  7.4794D-06
     rms-error for type  7:  V =  1.8434D-06     B =  4.8031D-06
     rms-error for type  8:  V =  1.0506D-06     B =  4.5588D-06
     iter.  60     average:  V =  1.9053D-06     B =  7.4794D-06

     execution time for last iteration        11.114 sec


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


 *******************************************************************************
  60 ERR 0.191E-05 0.748E-05 EF  0.69782 -0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758093     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636475     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703801
          Ti     2  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043847     2     2    core     -
          V      3  23   2  s  1/2     -42.999472     2     4    core     -
          V      3  23   2  p  1/2     -36.123792
          V      3  23   2  p  3/2     -35.603501     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212021     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745134
          Cr     4  24   2  p  3/2     -40.111538     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758093     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636475     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703801
          Ti     6  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043847     2     2    core     -
          V      7  23   2  s  1/2     -42.999472     2     4    core     -
          V      7  23   2  p  1/2     -36.123792
          V      7  23   2  p  3/2     -35.603501     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212021     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745134
          Cr     8  24   2  p  3/2     -40.111538     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752076      -345273.301    -0.997
   1   1s1/2  1/2  -1   1    -109.39752070       345273.301     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809258       -23343.664    -1.000
   1   2s1/2  1/2  -1   2      -6.75809251        23343.664     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893419        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893416        -1181.819    -0.333
   1   2p1/2 -1/2   1   6      -4.00127186        -6007.820     0.333
   1   2p3/2  1/2  -2   6      -3.96893413         1181.813     0.333
   1   2p1/2  1/2   1   2      -4.00127189         6007.826    -0.333
   1   2p3/2  3/2  -2   1      -3.96893410         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647513     -1761354.666    -0.992
   2   1s1/2  1/2  -1   1    -355.63647512      1761354.666     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805914      -154129.307    -0.999
   2   2s1/2  1/2  -1   2     -38.14805816       154129.312     0.999
                                                      0.005    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080586       -25846.185    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080560        -8615.409    -0.333
   2   2p1/2 -1/2   1   5     -31.70380053       -45067.587     0.332
   2   2p3/2  1/2  -2   2     -31.28080534         8615.382     0.333
   2   2p1/2  1/2   1   2     -31.70380079        45067.612    -0.332
   2   2p3/2  3/2  -2   1     -31.28080508        25846.186     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243749       -21239.022    -1.000
   2   3s1/2  1/2  -1   2      -3.38243457        21239.022     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64954619        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954522         -990.212    -0.333
   2   3p1/2 -1/2   1   5      -1.69772544        -5194.086     0.333
   2   3p3/2  1/2  -2   2      -1.64954425          990.111     0.333
   2   3p1/2  1/2   1   2      -1.69772641         5194.186    -0.333
   2   3p3/2  3/2  -2   2      -1.64954329         2970.485     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384748     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04384745      2023733.462     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947271      -180157.984    -0.998
   3   2s1/2  1/2  -1   2     -42.99947089       180157.994     0.998
                                                      0.010    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350180       -30276.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350132       -10092.037    -0.333
   3   2p1/2 -1/2   1   5     -36.12379179       -53013.350     0.332
   3   2p3/2  1/2  -2   7     -35.60350083        10091.990     0.333
   3   2p1/2  1/2   1   2     -36.12379226        53013.395    -0.332
   3   2p3/2  3/2  -2   2     -35.60350035        30276.042     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437124       -25400.884    -1.000
   3   3s1/2  1/2  -1   2      -3.94436648        25400.881     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02615946        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615790        -1200.865    -0.333
   3   3p1/2 -1/2   1   5      -2.08765085        -6327.374     0.333
   3   3p3/2  1/2  -2   2      -2.02615634         1200.711     0.333
   3   3p1/2  1/2   1   2      -2.08765241         6327.528    -0.333
   3   3p3/2  3/2  -2   2      -2.02615479         3602.364     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21202134     -2312160.895    -0.990
   4   1s1/2  1/2  -1   1    -430.21202136      2312160.894     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05686874      -209109.792    -0.998
   4   2s1/2  1/2  -1   2     -48.05687563       209109.754     0.998
                                                     -0.039     0.000

   4   2p3/2 -3/2  -2   9     -40.11153505       -35186.698    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153685       -11728.814    -0.333
   4   2p1/2 -1/2   1   5     -40.74513475       -61883.463     0.332
   4   2p3/2  1/2  -2   6     -40.11153864        11728.982     0.333
   4   2p1/2  1/2   1   2     -40.74513299        61883.302    -0.332
   4   2p3/2  3/2  -2   2     -40.11154044        35186.691     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566307       -29946.285    -1.000
   4   3s1/2  1/2  -1   3      -4.49567907        29946.303     1.000
                                                      0.018    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832734        -4286.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833250        -1428.465    -0.333
   4   3p1/2 -1/2   1   5      -2.46508375        -7565.468     0.333
   4   3p3/2  1/2  -2   3      -2.38833767         1428.952     0.333
   4   3p1/2  1/2   1   3      -2.46507856         7564.976    -0.333
   4   3p3/2  3/2  -2   3      -2.38834284         4286.128     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    -109.39752076      -345273.301    -0.997
   5   1s1/2  1/2  -1   1    -109.39752070       345273.301     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809258       -23343.664    -1.000
   5   2s1/2  1/2  -1   2      -6.75809251        23343.664     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893419        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893416        -1181.819    -0.333
   5   2p1/2 -1/2   1   6      -4.00127186        -6007.820     0.333
   5   2p3/2  1/2  -2   6      -3.96893413         1181.813     0.333
   5   2p1/2  1/2   1   2      -4.00127189         6007.826    -0.333
   5   2p3/2  3/2  -2   1      -3.96893410         3545.448     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    -355.63647513     -1761354.666    -0.992
   6   1s1/2  1/2  -1   1    -355.63647512      1761354.666     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805914      -154129.307    -0.999
   6   2s1/2  1/2  -1   2     -38.14805816       154129.312     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080586       -25846.185    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080560        -8615.409    -0.333
   6   2p1/2 -1/2   1   5     -31.70380053       -45067.587     0.332
   6   2p3/2  1/2  -2   2     -31.28080534         8615.382     0.333
   6   2p1/2  1/2   1   2     -31.70380079        45067.612    -0.332
   6   2p3/2  3/2  -2   1     -31.28080508        25846.186     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243749       -21239.022    -1.000
   6   3s1/2  1/2  -1   2      -3.38243457        21239.022     1.000
                                                     -0.001     0.000

   6   3p3/2 -3/2  -2  14      -1.64954619        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954522         -990.212    -0.333
   6   3p1/2 -1/2   1   5      -1.69772544        -5194.086     0.333
   6   3p3/2  1/2  -2   2      -1.64954425          990.111     0.333
   6   3p1/2  1/2   1   2      -1.69772641         5194.186    -0.333
   6   3p3/2  3/2  -2   2      -1.64954329         2970.485     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    -392.04384748     -2023733.462    -0.991
   7   1s1/2  1/2  -1   1    -392.04384745      2023733.462     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947271      -180157.984    -0.998
   7   2s1/2  1/2  -1   2     -42.99947089       180157.994     0.998
                                                      0.010    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350180       -30276.040    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350131       -10092.037    -0.333
   7   2p1/2 -1/2   1   5     -36.12379179       -53013.350     0.332
   7   2p3/2  1/2  -2   7     -35.60350083        10091.990     0.333
   7   2p1/2  1/2   1   2     -36.12379226        53013.395    -0.332
   7   2p3/2  3/2  -2   2     -35.60350035        30276.042     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94437124       -25400.884    -1.000
   7   3s1/2  1/2  -1   2      -3.94436648        25400.881     1.000
                                                     -0.003     0.000

   7   3p3/2 -3/2  -2  14      -2.02615946        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615790        -1200.865    -0.333
   7   3p1/2 -1/2   1   5      -2.08765085        -6327.374     0.333
   7   3p3/2  1/2  -2   2      -2.02615634         1200.711     0.333
   7   3p1/2  1/2   1   2      -2.08765241         6327.528    -0.333
   7   3p3/2  3/2  -2   2      -2.02615479         3602.364     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    -430.21202134     -2312160.895    -0.990
   8   1s1/2  1/2  -1   1    -430.21202136      2312160.894     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05686875      -209109.792    -0.998
   8   2s1/2  1/2  -1   2     -48.05687564       209109.754     0.998
                                                     -0.039     0.000

   8   2p3/2 -3/2  -2   9     -40.11153505       -35186.698    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153685       -11728.815    -0.333
   8   2p1/2 -1/2   1   5     -40.74513475       -61883.463     0.332
   8   2p3/2  1/2  -2   6     -40.11153865        11728.982     0.333
   8   2p1/2  1/2   1   2     -40.74513299        61883.302    -0.332
   8   2p3/2  3/2  -2   2     -40.11154044        35186.691     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566307       -29946.285    -1.000
   8   3s1/2  1/2  -1   3      -4.49567908        29946.303     1.000
                                                      0.018    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832734        -4286.124    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833251        -1428.465    -0.333
   8   3p1/2 -1/2   1   5      -2.46508376        -7565.468     0.333
   8   3p3/2  1/2  -2   3      -2.38833767         1428.952     0.333
   8   3p1/2  1/2   1   3      -2.46507856         7564.976    -0.333
   8   3p3/2  3/2  -2   3      -2.38834284         4286.128     1.000
                                                     -0.000    -0.000

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


          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       -0.0319076483
                  INT       -0.0319076483     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001819
                  INT       -0.0000001819     RAT   1.0000000001
 IT   1  orbital  DNS       -0.0000000029
                  INT       -0.0000000029     RAT   1.0000000013
 IT   2  charge   DNS       -0.0407174069
                  INT       -0.0407174069     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000014448
                  INT       -0.0000014448     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000588
                  INT       -0.0000000588     RAT   1.0000000004
 IT   3  charge   DNS       -0.0225174700
                  INT       -0.0225174700     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000026920
                  INT       -0.0000026920     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000046
                  INT        0.0000000046     RAT   1.0000000038
 IT   4  charge   DNS       -0.0011950129
                  INT       -0.0011950129     RAT   1.0000000000
 IT   4  spin     DNS        0.0000019906
                  INT        0.0000019906     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000517
                  INT       -0.0000000517     RAT   1.0000000010
 IT   5  charge   DNS       -0.0319076483
                  INT       -0.0319076483     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001819
                  INT       -0.0000001819     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000029
                  INT       -0.0000000029     RAT   1.0000000116
 IT   6  charge   DNS       -0.0407174069
                  INT       -0.0407174069     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014448
                  INT       -0.0000014448     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000588
                  INT       -0.0000000588     RAT   0.9999999998
 IT   7  charge   DNS       -0.0225174700
                  INT       -0.0225174700     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000026921
                  INT       -0.0000026921     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000000046
                  INT        0.0000000046     RAT   1.0000000092
 IT   8  charge   DNS       -0.0011950111
                  INT       -0.0011950111     RAT   1.0000000000
 IT   8  spin     DNS        0.0000019905
                  INT        0.0000019905     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000517
                  INT       -0.0000000517     RAT   1.0000000008

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999991850
 <SCF>:     TOTDOSEF    33.7958674762  TOTDOSEFX   33.7958674762

 <CHRDNS>:  TOTNOS       8.9999991850  DQ          -0.0000008150
 <CHRDNS>:  TOTDOS      33.7958674762  TOTDOSX     33.7958674762


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000082 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69782474


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.01 v+c   -0.00
 E_band         2.18728019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         2.83504450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00010 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.48108930 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.01 v+c   -0.00
 E_band         2.18728019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         2.83504450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00010 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.48108934 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202337 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642082734321     
 <SCF>:   QEL    21.913900305731911     
 <SCF>:   QEL    23.006917950538057     
 <SCF>:   QEL    24.087539636404408     
 <SCF>:   QEL    12.991642081945118     
 <SCF>:   QEL    21.913900303271060     
 <SCF>:   QEL    23.006917938085206     
 <SCF>:   QEL    24.087539701289927     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610   0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692  -0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29809728

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.6469D-07     B =  2.3202D-06
     rms-error for type  2:  V =  2.6305D-06     B =  7.0054D-06
     rms-error for type  3:  V =  2.3931D-06     B =  4.0389D-06
     rms-error for type  4:  V =  6.0779D-07     B =  4.4234D-06
     rms-error for type  5:  V =  2.6140D-07     B =  2.3202D-06
     rms-error for type  6:  V =  2.7894D-06     B =  7.0054D-06
     rms-error for type  7:  V =  2.1103D-06     B =  4.0389D-06
     rms-error for type  8:  V =  1.2661D-06     B =  4.4233D-06
     iter.  61     average:  V =  2.7894D-06     B =  7.0054D-06

     execution time for last iteration        11.118 sec


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


 *******************************************************************************
  61 ERR 0.279E-05 0.701E-05 EF  0.69782  0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809728    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758093     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636475     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703800
          Ti     2  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043847     2     2    core     -
          V      3  23   2  s  1/2     -42.999472     2     4    core     -
          V      3  23   2  p  1/2     -36.123792
          V      3  23   2  p  3/2     -35.603501     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212021     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745134
          Cr     4  24   2  p  3/2     -40.111538     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758093     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636475     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703800
          Ti     6  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043847     2     2    core     -
          V      7  23   2  s  1/2     -42.999472     2     4    core     -
          V      7  23   2  p  1/2     -36.123792
          V      7  23   2  p  3/2     -35.603501     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212021     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745134
          Cr     8  24   2  p  3/2     -40.111538     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752080      -345273.301    -0.997
   1   1s1/2  1/2  -1   1    -109.39752074       345273.301     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809258       -23343.664    -1.000
   1   2s1/2  1/2  -1   2      -6.75809251        23343.664     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893420        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893416        -1181.819    -0.333
   1   2p1/2 -1/2   1   6      -4.00127186        -6007.820     0.333
   1   2p3/2  1/2  -2   6      -3.96893413         1181.813     0.333
   1   2p1/2  1/2   1   2      -4.00127189         6007.826    -0.333
   1   2p3/2  3/2  -2   1      -3.96893410         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647476     -1761354.665    -0.992
   2   1s1/2  1/2  -1   1    -355.63647474      1761354.666     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805896      -154129.307    -0.999
   2   2s1/2  1/2  -1   2     -38.14805797       154129.312     0.999
                                                      0.005    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080566       -25846.185    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080540        -8615.409    -0.333
   2   2p1/2 -1/2   1   5     -31.70380033       -45067.586     0.332
   2   2p3/2  1/2  -2   2     -31.28080514         8615.382     0.333
   2   2p1/2  1/2   1   2     -31.70380058        45067.612    -0.332
   2   2p3/2  3/2  -2   1     -31.28080487        25846.186     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243748       -21239.022    -1.000
   2   3s1/2  1/2  -1   2      -3.38243453        21239.021     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64954618        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954521         -990.212    -0.333
   2   3p1/2 -1/2   1   5      -1.69772542        -5194.085     0.333
   2   3p3/2  1/2  -2   2      -1.64954423          990.111     0.333
   2   3p1/2  1/2   1   2      -1.69772639         5194.187    -0.333
   2   3p3/2  3/2  -2   2      -1.64954325         2970.485     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384733     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04384730      2023733.462     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947269      -180157.984    -0.998
   3   2s1/2  1/2  -1   2     -42.99947086       180157.994     0.998
                                                      0.010    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350176       -30276.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350128       -10092.037    -0.333
   3   2p1/2 -1/2   1   5     -36.12379175       -53013.350     0.332
   3   2p3/2  1/2  -2   7     -35.60350080        10091.990     0.333
   3   2p1/2  1/2   1   2     -36.12379223        53013.395    -0.332
   3   2p3/2  3/2  -2   2     -35.60350031        30276.042     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437125       -25400.884    -1.000
   3   3s1/2  1/2  -1   2      -3.94436649        25400.881     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02615947        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615791        -1200.865    -0.333
   3   3p1/2 -1/2   1   5      -2.08765085        -6327.374     0.333
   3   3p3/2  1/2  -2   2      -2.02615635         1200.711     0.333
   3   3p1/2  1/2   1   2      -2.08765242         6327.528    -0.333
   3   3p3/2  3/2  -2   2      -2.02615479         3602.364     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21202090     -2312160.895    -0.990
   4   1s1/2  1/2  -1   1    -430.21202092      2312160.894     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05686860      -209109.792    -0.998
   4   2s1/2  1/2  -1   2     -48.05687551       209109.753     0.998
                                                     -0.039     0.000

   4   2p3/2 -3/2  -2   9     -40.11153488       -35186.698    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153668       -11728.814    -0.333
   4   2p1/2 -1/2   1   5     -40.74513458       -61883.463     0.332
   4   2p3/2  1/2  -2   6     -40.11153848        11728.982     0.333
   4   2p1/2  1/2   1   2     -40.74513282        61883.302    -0.332
   4   2p3/2  3/2  -2   2     -40.11154028        35186.691     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566305       -29946.285    -1.000
   4   3s1/2  1/2  -1   3      -4.49567908        29946.303     1.000
                                                      0.018    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832733        -4286.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833250        -1428.465    -0.333
   4   3p1/2 -1/2   1   5      -2.46508375        -7565.468     0.333
   4   3p3/2  1/2  -2   3      -2.38833767         1428.953     0.333
   4   3p1/2  1/2   1   3      -2.46507856         7564.976    -0.333
   4   3p3/2  3/2  -2   3      -2.38834284         4286.128     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: -0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39752080      -345273.301    -0.997
   5   1s1/2  1/2  -1   1    -109.39752074       345273.301     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809258       -23343.664    -1.000
   5   2s1/2  1/2  -1   2      -6.75809251        23343.664     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893419        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893416        -1181.819    -0.333
   5   2p1/2 -1/2   1   6      -4.00127186        -6007.820     0.333
   5   2p3/2  1/2  -2   6      -3.96893413         1181.813     0.333
   5   2p1/2  1/2   1   2      -4.00127189         6007.826    -0.333
   5   2p3/2  3/2  -2   1      -3.96893410         3545.448     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    -355.63647476     -1761354.665    -0.992
   6   1s1/2  1/2  -1   1    -355.63647474      1761354.666     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805896      -154129.307    -0.999
   6   2s1/2  1/2  -1   2     -38.14805797       154129.312     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080566       -25846.185    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080540        -8615.409    -0.333
   6   2p1/2 -1/2   1   5     -31.70380033       -45067.586     0.332
   6   2p3/2  1/2  -2   2     -31.28080514         8615.382     0.333
   6   2p1/2  1/2   1   2     -31.70380058        45067.612    -0.332
   6   2p3/2  3/2  -2   1     -31.28080487        25846.186     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243748       -21239.022    -1.000
   6   3s1/2  1/2  -1   2      -3.38243453        21239.021     1.000
                                                     -0.001     0.000

   6   3p3/2 -3/2  -2  14      -1.64954618        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954521         -990.212    -0.333
   6   3p1/2 -1/2   1   5      -1.69772542        -5194.085     0.333
   6   3p3/2  1/2  -2   2      -1.64954423          990.111     0.333
   6   3p1/2  1/2   1   2      -1.69772639         5194.187    -0.333
   6   3p3/2  3/2  -2   2      -1.64954325         2970.485     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    -392.04384733     -2023733.462    -0.991
   7   1s1/2  1/2  -1   1    -392.04384730      2023733.462     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947269      -180157.984    -0.998
   7   2s1/2  1/2  -1   2     -42.99947086       180157.994     0.998
                                                      0.010    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350176       -30276.040    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350128       -10092.037    -0.333
   7   2p1/2 -1/2   1   5     -36.12379175       -53013.350     0.332
   7   2p3/2  1/2  -2   7     -35.60350080        10091.990     0.333
   7   2p1/2  1/2   1   2     -36.12379223        53013.395    -0.332
   7   2p3/2  3/2  -2   2     -35.60350031        30276.042     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94437125       -25400.884    -1.000
   7   3s1/2  1/2  -1   2      -3.94436649        25400.881     1.000
                                                     -0.003     0.000

   7   3p3/2 -3/2  -2  14      -2.02615946        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615791        -1200.865    -0.333
   7   3p1/2 -1/2   1   5      -2.08765085        -6327.374     0.333
   7   3p3/2  1/2  -2   2      -2.02615635         1200.711     0.333
   7   3p1/2  1/2   1   2      -2.08765242         6327.528    -0.333
   7   3p3/2  3/2  -2   2      -2.02615479         3602.364     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    -430.21202091     -2312160.895    -0.990
   8   1s1/2  1/2  -1   1    -430.21202093      2312160.894     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05686860      -209109.792    -0.998
   8   2s1/2  1/2  -1   2     -48.05687551       209109.753     0.998
                                                     -0.039     0.000

   8   2p3/2 -3/2  -2   9     -40.11153488       -35186.698    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153668       -11728.814    -0.333
   8   2p1/2 -1/2   1   5     -40.74513458       -61883.463     0.332
   8   2p3/2  1/2  -2   6     -40.11153848        11728.982     0.333
   8   2p1/2  1/2   1   2     -40.74513282        61883.302    -0.332
   8   2p3/2  3/2  -2   2     -40.11154028        35186.691     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566306       -29946.285    -1.000
   8   3s1/2  1/2  -1   3      -4.49567908        29946.303     1.000
                                                      0.018    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832733        -4286.124    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833250        -1428.465    -0.333
   8   3p1/2 -1/2   1   5      -2.46508375        -7565.468     0.333
   8   3p3/2  1/2  -2   3      -2.38833767         1428.953     0.333
   8   3p1/2  1/2   1   3      -2.46507856         7564.976    -0.333
   8   3p3/2  3/2  -2   3      -2.38834284         4286.128     1.000
                                                     -0.000    -0.000

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


          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       -0.0319076501
                  INT       -0.0319076501     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001818
                  INT       -0.0000001818     RAT   0.9999999999
 IT   1  orbital  DNS       -0.0000000029
                  INT       -0.0000000029     RAT   0.9999999952
 IT   2  charge   DNS       -0.0407173918
                  INT       -0.0407173918     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000014516
                  INT       -0.0000014516     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000585
                  INT       -0.0000000585     RAT   1.0000000001
 IT   3  charge   DNS       -0.0225174636
                  INT       -0.0225174636     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000026932
                  INT       -0.0000026932     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000046
                  INT        0.0000000046     RAT   1.0000000002
 IT   4  charge   DNS       -0.0011950156
                  INT       -0.0011950156     RAT   1.0000000000
 IT   4  spin     DNS        0.0000019926
                  INT        0.0000019926     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000521
                  INT       -0.0000000521     RAT   1.0000000006
 IT   5  charge   DNS       -0.0319076501
                  INT       -0.0319076501     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001818
                  INT       -0.0000001818     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000029
                  INT       -0.0000000029     RAT   1.0000000136
 IT   6  charge   DNS       -0.0407173919
                  INT       -0.0407173919     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014516
                  INT       -0.0000014516     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000585
                  INT       -0.0000000585     RAT   0.9999999997
 IT   7  charge   DNS       -0.0225174632
                  INT       -0.0225174632     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000026932
                  INT       -0.0000026932     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000000046
                  INT        0.0000000046     RAT   1.0000000028
 IT   8  charge   DNS       -0.0011950143
                  INT       -0.0011950143     RAT   1.0000000000
 IT   8  spin     DNS        0.0000019924
                  INT        0.0000019924     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000521
                  INT       -0.0000000521     RAT   0.9999999989

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000357
 <SCF>:     TOTDOSEF    33.7958598446  TOTDOSEFX   33.7958598446

 <CHRDNS>:  TOTNOS       9.0000000357  DQ           0.0000000357
 <CHRDNS>:  TOTDOS      33.7958598446  TOTDOSX     33.7958598446


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

 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    0.69782474


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.01 v+c   -0.00
 E_band         2.18728020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         2.83504449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00010 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.48108929 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.01 v+c   -0.00
 E_band         2.18728020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877    0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         2.83504449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00010 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0005   0.0002   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.48108932 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202337 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642089506527     
 <SCF>:   QEL    21.913900360606693     
 <SCF>:   QEL    23.006917911381489     
 <SCF>:   QEL    24.087539617263502     
 <SCF>:   QEL    12.991642088722189     
 <SCF>:   QEL    21.913900356187256     
 <SCF>:   QEL    23.006917912035959     
 <SCF>:   QEL    24.087539664296411     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836   0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610   0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836   0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610   0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692   0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  3.7702D-07     B =  2.4102D-06
     rms-error for type  2:  V =  1.5795D-06     B =  7.0235D-06
     rms-error for type  3:  V =  1.7666D-06     B =  4.0214D-06
     rms-error for type  4:  V =  3.4201D-07     B =  4.3704D-06
     rms-error for type  5:  V =  4.2719D-07     B =  2.4102D-06
     rms-error for type  6:  V =  1.7431D-06     B =  7.0235D-06
     rms-error for type  7:  V =  1.6615D-06     B =  4.0214D-06
     rms-error for type  8:  V =  7.5147D-07     B =  4.3704D-06
     iter.  62     average:  V =  1.7666D-06     B =  7.0235D-06

     execution time for last iteration        11.096 sec


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


 *******************************************************************************
  62 ERR 0.177E-05 0.702E-05 EF  0.69782 -0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758092     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636475     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703801
          Ti     2  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043848     2     2    core     -
          V      3  23   2  s  1/2     -42.999472     2     4    core     -
          V      3  23   2  p  1/2     -36.123792
          V      3  23   2  p  3/2     -35.603501     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212022     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745134
          Cr     4  24   2  p  3/2     -40.111538     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758092     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636475     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703801
          Ti     6  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043848     2     2    core     -
          V      7  23   2  s  1/2     -42.999472     2     4    core     -
          V      7  23   2  p  1/2     -36.123792
          V      7  23   2  p  3/2     -35.603501     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212022     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745134
          Cr     8  24   2  p  3/2     -40.111538     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752091      -345273.301    -0.997
   1   1s1/2  1/2  -1   1    -109.39752086       345273.301     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809253       -23343.664    -1.000
   1   2s1/2  1/2  -1   2      -6.75809246        23343.664     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893414        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893411        -1181.819    -0.333
   1   2p1/2 -1/2   1   6      -4.00127181        -6007.820     0.333
   1   2p3/2  1/2  -2   6      -3.96893408         1181.813     0.333
   1   2p1/2  1/2   1   2      -4.00127184         6007.826    -0.333
   1   2p3/2  3/2  -2   1      -3.96893406         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647498     -1761354.666    -0.992
   2   1s1/2  1/2  -1   1    -355.63647497      1761354.666     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805902      -154129.307    -0.999
   2   2s1/2  1/2  -1   2     -38.14805811       154129.312     0.999
                                                      0.005    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080574       -25846.185    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080550        -8615.408    -0.333
   2   2p1/2 -1/2   1   5     -31.70380045       -45067.588     0.332
   2   2p3/2  1/2  -2   2     -31.28080526         8615.383     0.333
   2   2p1/2  1/2   1   2     -31.70380069        45067.611    -0.332
   2   2p3/2  3/2  -2   1     -31.28080502        25846.186     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243734       -21239.022    -1.000
   2   3s1/2  1/2  -1   2      -3.38243464        21239.022     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64954605        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954515         -990.208    -0.333
   2   3p1/2 -1/2   1   5      -1.69772544        -5194.089     0.333
   2   3p3/2  1/2  -2   2      -1.64954425          990.115     0.333
   2   3p1/2  1/2   1   2      -1.69772634         5194.183    -0.333
   2   3p3/2  3/2  -2   2      -1.64954336         2970.485     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384765     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04384762      2023733.462     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947281      -180157.985    -0.998
   3   2s1/2  1/2  -1   2     -42.99947114       180157.994     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350191       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350147       -10092.035    -0.333
   3   2p1/2 -1/2   1   5     -36.12379199       -53013.352     0.332
   3   2p3/2  1/2  -2   2     -35.60350103        10091.992     0.333
   3   2p1/2  1/2   1   2     -36.12379242        53013.394    -0.332
   3   2p3/2  3/2  -2   2     -35.60350059        30276.042     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437105       -25400.885    -1.000
   3   3s1/2  1/2  -1   2      -3.94436669        25400.882     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02615926        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615783        -1200.859    -0.333
   3   3p1/2 -1/2   1   5      -2.08765092        -6327.380     0.333
   3   3p3/2  1/2  -2   2      -2.02615641         1200.718     0.333
   3   3p1/2  1/2   1   2      -2.08765235         6327.522    -0.333
   3   3p3/2  3/2  -2   2      -2.02615499         3602.364     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21202156     -2312160.895    -0.990
   4   1s1/2  1/2  -1   1    -430.21202158      2312160.894     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05686916      -209109.791    -0.998
   4   2s1/2  1/2  -1   2     -48.05687570       209109.755     0.998
                                                     -0.037     0.000

   4   2p3/2 -3/2  -2   9     -40.11153544       -35186.698    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153714       -11728.819    -0.333
   4   2p1/2 -1/2   1   5     -40.74513496       -61883.459     0.332
   4   2p3/2  1/2  -2   6     -40.11153885        11728.978     0.333
   4   2p1/2  1/2   1   2     -40.74513329        61883.306    -0.332
   4   2p3/2  3/2  -2   2     -40.11154056        35186.692     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566346       -29946.286    -1.000
   4   3s1/2  1/2  -1   3      -4.49567866        29946.303     1.000
                                                      0.017    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832772        -4286.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833262        -1428.477    -0.333
   4   3p1/2 -1/2   1   5      -2.46508361        -7565.455     0.333
   4   3p3/2  1/2  -2   3      -2.38833753         1428.940     0.333
   4   3p1/2  1/2   1   3      -2.46507868         7564.989    -0.333
   4   3p3/2  3/2  -2   3      -2.38834244         4286.128     1.000
                                                     -0.000    -0.000

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


          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    -109.39752091      -345273.301    -0.997
   5   1s1/2  1/2  -1   1    -109.39752086       345273.301     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809253       -23343.664    -1.000
   5   2s1/2  1/2  -1   2      -6.75809246        23343.664     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893414        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893411        -1181.819    -0.333
   5   2p1/2 -1/2   1   6      -4.00127181        -6007.820     0.333
   5   2p3/2  1/2  -2   6      -3.96893408         1181.813     0.333
   5   2p1/2  1/2   1   2      -4.00127184         6007.826    -0.333
   5   2p3/2  3/2  -2   1      -3.96893406         3545.448     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    -355.63647498     -1761354.666    -0.992
   6   1s1/2  1/2  -1   1    -355.63647497      1761354.666     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805902      -154129.307    -0.999
   6   2s1/2  1/2  -1   2     -38.14805811       154129.312     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080574       -25846.185    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080550        -8615.408    -0.333
   6   2p1/2 -1/2   1   5     -31.70380045       -45067.588     0.332
   6   2p3/2  1/2  -2   2     -31.28080526         8615.383     0.333
   6   2p1/2  1/2   1   2     -31.70380069        45067.611    -0.332
   6   2p3/2  3/2  -2   1     -31.28080502        25846.186     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243734       -21239.022    -1.000
   6   3s1/2  1/2  -1   2      -3.38243464        21239.022     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.64954605        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954515         -990.208    -0.333
   6   3p1/2 -1/2   1   5      -1.69772544        -5194.089     0.333
   6   3p3/2  1/2  -2   2      -1.64954425          990.115     0.333
   6   3p1/2  1/2   1   2      -1.69772634         5194.183    -0.333
   6   3p3/2  3/2  -2   2      -1.64954335         2970.485     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    -392.04384765     -2023733.462    -0.991
   7   1s1/2  1/2  -1   1    -392.04384762      2023733.462     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947280      -180157.985    -0.998
   7   2s1/2  1/2  -1   2     -42.99947114       180157.994     0.998
                                                      0.009    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350191       -30276.041    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350147       -10092.035    -0.333
   7   2p1/2 -1/2   1   5     -36.12379199       -53013.352     0.332
   7   2p3/2  1/2  -2   2     -35.60350103        10091.992     0.333
   7   2p1/2  1/2   1   2     -36.12379242        53013.394    -0.332
   7   2p3/2  3/2  -2   2     -35.60350059        30276.042     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94437105       -25400.885    -1.000
   7   3s1/2  1/2  -1   2      -3.94436669        25400.882     1.000
                                                     -0.003     0.000

   7   3p3/2 -3/2  -2  14      -2.02615926        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615783        -1200.859    -0.333
   7   3p1/2 -1/2   1   5      -2.08765092        -6327.380     0.333
   7   3p3/2  1/2  -2   2      -2.02615641         1200.718     0.333
   7   3p1/2  1/2   1   2      -2.08765235         6327.522    -0.333
   7   3p3/2  3/2  -2   2      -2.02615499         3602.364     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    -430.21202156     -2312160.895    -0.990
   8   1s1/2  1/2  -1   1    -430.21202158      2312160.894     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05686916      -209109.791    -0.998
   8   2s1/2  1/2  -1   2     -48.05687571       209109.755     0.998
                                                     -0.037     0.000

   8   2p3/2 -3/2  -2   9     -40.11153544       -35186.698    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153715       -11728.819    -0.333
   8   2p1/2 -1/2   1   5     -40.74513496       -61883.459     0.332
   8   2p3/2  1/2  -2   6     -40.11153885        11728.978     0.333
   8   2p1/2  1/2   1   2     -40.74513329        61883.306    -0.332
   8   2p3/2  3/2  -2   2     -40.11154056        35186.692     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566346       -29946.286    -1.000
   8   3s1/2  1/2  -1   3      -4.49567866        29946.303     1.000
                                                      0.017    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832772        -4286.124    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833262        -1428.477    -0.333
   8   3p1/2 -1/2   1   5      -2.46508361        -7565.455     0.333
   8   3p3/2  1/2  -2   3      -2.38833753         1428.940     0.333
   8   3p1/2  1/2   1   3      -2.46507868         7564.989    -0.333
   8   3p3/2  3/2  -2   3      -2.38834244         4286.128     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       -0.0319076493
                  INT       -0.0319076493     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001731
                  INT       -0.0000001731     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000026
                  INT       -0.0000000026     RAT   1.0000000092
 IT   2  charge   DNS       -0.0407173972
                  INT       -0.0407173972     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000013472
                  INT       -0.0000013472     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000576
                  INT       -0.0000000576     RAT   1.0000000003
 IT   3  charge   DNS       -0.0225174672
                  INT       -0.0225174672     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000025189
                  INT       -0.0000025189     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000016
                  INT        0.0000000016     RAT   0.9999999981
 IT   4  charge   DNS       -0.0011950141
                  INT       -0.0011950141     RAT   1.0000000000
 IT   4  spin     DNS        0.0000018715
                  INT        0.0000018715     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000496
                  INT       -0.0000000496     RAT   1.0000000001
 IT   5  charge   DNS       -0.0319076493
                  INT       -0.0319076493     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001731
                  INT       -0.0000001731     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000026
                  INT       -0.0000000026     RAT   1.0000000030
 IT   6  charge   DNS       -0.0407173972
                  INT       -0.0407173972     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000013472
                  INT       -0.0000013472     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000576
                  INT       -0.0000000576     RAT   1.0000000001
 IT   7  charge   DNS       -0.0225174672
                  INT       -0.0225174672     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000025189
                  INT       -0.0000025189     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000000016
                  INT        0.0000000016     RAT   1.0000000039
 IT   8  charge   DNS       -0.0011950133
                  INT       -0.0011950133     RAT   1.0000000000
 IT   8  spin     DNS        0.0000018713
                  INT        0.0000018713     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000496
                  INT       -0.0000000496     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996018
 <SCF>:     TOTDOSEF    33.7958634579  TOTDOSEFX   33.7958634579

 <CHRDNS>:  TOTNOS       8.9999996018  DQ          -0.0000003982
 <CHRDNS>:  TOTDOS      33.7958634579  TOTDOSX     33.7958634579


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000040 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69782475


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.01 v+c   -0.00
 E_band         2.18728025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         2.83504454 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00009 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0004   0.0002   0.00009 -0.00000     0.01 v+c   -0.01
 E_band         3.48108936 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   14.8599   2.5961   -0.0002  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.01 v+c   -0.00
 E_band         2.18728025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000 -0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         2.83504453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0004   0.0002   0.00009 -0.00000    -0.00 cor   -0.02
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0004   0.0002   0.00009 -0.00000     0.01 v+c   -0.01
 E_band         3.48108937 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202346 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642094060758     
 <SCF>:   QEL    21.913900372890371     
 <SCF>:   QEL    23.006917896546803     
 <SCF>:   QEL    24.087539626258540     
 <SCF>:   QEL    12.991642093745090     
 <SCF>:   QEL    21.913900372453707     
 <SCF>:   QEL    23.006917888423388     
 <SCF>:   QEL    24.087539655621327     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610   0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610   0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692   0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  3.9766D-07     B =  2.0492D-06
     rms-error for type  2:  V =  1.4629D-06     B =  6.2992D-06
     rms-error for type  3:  V =  1.3598D-06     B =  3.5015D-06
     rms-error for type  4:  V =  4.0474D-07     B =  4.2403D-06
     rms-error for type  5:  V =  4.2634D-07     B =  2.0492D-06
     rms-error for type  6:  V =  1.5219D-06     B =  6.2992D-06
     rms-error for type  7:  V =  1.2074D-06     B =  3.5015D-06
     rms-error for type  8:  V =  7.0714D-07     B =  4.2402D-06
     iter.  63     average:  V =  1.5219D-06     B =  6.2992D-06

     execution time for last iteration        11.113 sec


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


 *******************************************************************************
  63 ERR 0.152E-05 0.630E-05 EF  0.69782  0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397522     2     2    core     -
          Al     1  13   2  s  1/2      -6.758092     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636476     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703801
          Ti     2  22   2  p  3/2     -31.280806     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043849     2     2    core     -
          V      3  23   2  s  1/2     -42.999473     2     4    core     -
          V      3  23   2  p  1/2     -36.123793
          V      3  23   2  p  3/2     -35.603502     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212025     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056874     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745136
          Cr     4  24   2  p  3/2     -40.111540     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397522     2     2    core     -
          Al     5  13   2  s  1/2      -6.758092     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636476     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703801
          Ti     6  22   2  p  3/2     -31.280806     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043849     2     2    core     -
          V      7  23   2  s  1/2     -42.999473     2     4    core     -
          V      7  23   2  p  1/2     -36.123793
          V      7  23   2  p  3/2     -35.603502     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212025     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056874     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745136
          Cr     8  24   2  p  3/2     -40.111540     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752161      -345273.303    -0.997
   1   1s1/2  1/2  -1   1    -109.39752157       345273.303     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809225       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75809220        23343.664     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893389        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893387        -1181.818    -0.333
   1   2p1/2 -1/2   1   6      -4.00127158        -6007.821     0.333
   1   2p3/2  1/2  -2   6      -3.96893385         1181.814     0.333
   1   2p1/2  1/2   1   2      -4.00127160         6007.825    -0.333
   1   2p3/2  3/2  -2   1      -3.96893383         3545.448     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647588     -1761354.666    -0.992
   2   1s1/2  1/2  -1   1    -355.63647588      1761354.666     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805922      -154129.310    -0.999
   2   2s1/2  1/2  -1   2     -38.14805876       154129.312     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080605       -25846.186    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080593        -8615.401    -0.333
   2   2p1/2 -1/2   1   5     -31.70380100       -45067.594     0.332
   2   2p3/2  1/2  -2   2     -31.28080581         8615.389     0.333
   2   2p1/2  1/2   1   2     -31.70380112        45067.606    -0.332
   2   2p3/2  3/2  -2   1     -31.28080569        25846.186     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243658       -21239.022    -1.000
   2   3s1/2  1/2  -1   2      -3.38243522        21239.022     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64954529        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954484         -990.185    -0.333
   2   3p1/2 -1/2   1   5      -1.69772558        -5194.113     0.333
   2   3p3/2  1/2  -2   2      -1.64954439          990.138     0.333
   2   3p1/2  1/2   1   2      -1.69772603         5194.159    -0.333
   2   3p3/2  3/2  -2   2      -1.64954394         2970.485     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384918     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04384917      2023733.463     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947346      -180157.988    -0.998
   3   2s1/2  1/2  -1   2     -42.99947250       180157.994     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350272       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350247       -10092.026    -0.333
   3   2p1/2 -1/2   1   5     -36.12379317       -53013.362     0.332
   3   2p3/2  1/2  -2   2     -35.60350221        10092.001     0.333
   3   2p1/2  1/2   1   2     -36.12379342        53013.385    -0.332
   3   2p3/2  3/2  -2   1     -35.60350195        30276.042     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437014       -25400.885    -1.000
   3   3s1/2  1/2  -1   2      -3.94436762        25400.884     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02615835        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615753        -1200.829    -0.333
   3   3p1/2 -1/2   1   5      -2.08765122        -6327.411     0.333
   3   3p3/2  1/2  -2   2      -2.02615670         1200.748     0.333
   3   3p1/2  1/2   1   2      -2.08765204         6327.492    -0.333
   3   3p3/2  3/2  -2   2      -2.02615588         3602.365     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    -430.21202461     -2312160.896    -0.990
   4   1s1/2  1/2  -1   1    -430.21202461      2312160.895     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05687205      -209109.790    -0.998
   4   2s1/2  1/2  -1   2     -48.05687662       209109.764     0.998
                                                     -0.026     0.000

   4   2p3/2 -3/2  -2   9     -40.11153829       -35186.698    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153949       -11728.843    -0.333
   4   2p1/2 -1/2   1   5     -40.74513680       -61883.437     0.332
   4   2p3/2  1/2  -2   6     -40.11154068        11728.954     0.333
   4   2p1/2  1/2   1   2     -40.74513564        61883.331    -0.332
   4   2p3/2  3/2  -2   2     -40.11154187        35186.693     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566568       -29946.291    -1.000
   4   3s1/2  1/2  -1   3      -4.49567641        29946.303     1.000
                                                      0.011    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832983        -4286.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833330        -1428.545    -0.333
   4   3p1/2 -1/2   1   5      -2.46508286        -7565.388     0.333
   4   3p3/2  1/2  -2   3      -2.38833678         1428.873     0.333
   4   3p1/2  1/2   1   3      -2.46507937         7565.058    -0.333
   4   3p3/2  3/2  -2   3      -2.38834025         4286.128     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39752161      -345273.303    -0.997
   5   1s1/2  1/2  -1   1    -109.39752157       345273.303     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809225       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75809220        23343.664     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893389        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893387        -1181.818    -0.333
   5   2p1/2 -1/2   1   6      -4.00127158        -6007.821     0.333
   5   2p3/2  1/2  -2   6      -3.96893385         1181.814     0.333
   5   2p1/2  1/2   1   2      -4.00127160         6007.825    -0.333
   5   2p3/2  3/2  -2   1      -3.96893383         3545.448     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    -355.63647588     -1761354.666    -0.992
   6   1s1/2  1/2  -1   1    -355.63647588      1761354.666     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805921      -154129.310    -0.999
   6   2s1/2  1/2  -1   2     -38.14805876       154129.312     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080605       -25846.186    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080593        -8615.401    -0.333
   6   2p1/2 -1/2   1   5     -31.70380100       -45067.594     0.332
   6   2p3/2  1/2  -2   2     -31.28080581         8615.389     0.333
   6   2p1/2  1/2   1   2     -31.70380112        45067.606    -0.332
   6   2p3/2  3/2  -2   1     -31.28080569        25846.186     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243658       -21239.022    -1.000
   6   3s1/2  1/2  -1   2      -3.38243522        21239.022     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.64954529        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954484         -990.185    -0.333
   6   3p1/2 -1/2   1   5      -1.69772558        -5194.113     0.333
   6   3p3/2  1/2  -2   2      -1.64954439          990.138     0.333
   6   3p1/2  1/2   1   2      -1.69772603         5194.159    -0.333
   6   3p3/2  3/2  -2   2      -1.64954394         2970.485     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384918     -2023733.462    -0.991
   7   1s1/2  1/2  -1   1    -392.04384917      2023733.463     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947347      -180157.988    -0.998
   7   2s1/2  1/2  -1   2     -42.99947250       180157.994     0.998
                                                      0.005    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350272       -30276.041    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350247       -10092.026    -0.333
   7   2p1/2 -1/2   1   5     -36.12379318       -53013.362     0.332
   7   2p3/2  1/2  -2   2     -35.60350221        10092.001     0.333
   7   2p1/2  1/2   1   2     -36.12379342        53013.385    -0.332
   7   2p3/2  3/2  -2   1     -35.60350196        30276.042     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94437014       -25400.885    -1.000
   7   3s1/2  1/2  -1   2      -3.94436762        25400.884     1.000
                                                     -0.002     0.000

   7   3p3/2 -3/2  -2  14      -2.02615835        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615753        -1200.829    -0.333
   7   3p1/2 -1/2   1   5      -2.08765122        -6327.411     0.333
   7   3p3/2  1/2  -2   2      -2.02615670         1200.748     0.333
   7   3p1/2  1/2   1   2      -2.08765204         6327.492    -0.333
   7   3p3/2  3/2  -2   2      -2.02615588         3602.365     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21202461     -2312160.896    -0.990
   8   1s1/2  1/2  -1   1    -430.21202461      2312160.895     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05687205      -209109.790    -0.998
   8   2s1/2  1/2  -1   2     -48.05687662       209109.764     0.998
                                                     -0.026     0.000

   8   2p3/2 -3/2  -2   9     -40.11153829       -35186.698    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153949       -11728.843    -0.333
   8   2p1/2 -1/2   1   5     -40.74513680       -61883.437     0.332
   8   2p3/2  1/2  -2   6     -40.11154068        11728.954     0.333
   8   2p1/2  1/2   1   2     -40.74513564        61883.331    -0.332
   8   2p3/2  3/2  -2   2     -40.11154187        35186.693     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566567       -29946.291    -1.000
   8   3s1/2  1/2  -1   3      -4.49567641        29946.303     1.000
                                                      0.011    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832983        -4286.125    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833330        -1428.545    -0.333
   8   3p1/2 -1/2   1   5      -2.46508286        -7565.388     0.333
   8   3p3/2  1/2  -2   3      -2.38833678         1428.873     0.333
   8   3p1/2  1/2   1   3      -2.46507937         7565.058    -0.333
   8   3p3/2  3/2  -2   3      -2.38834025         4286.128     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          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       -0.0319076466
                  INT       -0.0319076466     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001242
                  INT       -0.0000001242     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   0.9999999029
 IT   2  charge   DNS       -0.0407174092
                  INT       -0.0407174092     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000007840
                  INT       -0.0000007840     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000510
                  INT       -0.0000000510     RAT   0.9999999996
 IT   3  charge   DNS       -0.0225174797
                  INT       -0.0225174797     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000016507
                  INT       -0.0000016507     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000000081
                  INT       -0.0000000081     RAT   0.9999999975
 IT   4  charge   DNS       -0.0011950104
                  INT       -0.0011950104     RAT   1.0000000000
 IT   4  spin     DNS        0.0000012510
                  INT        0.0000012510     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000346
                  INT       -0.0000000346     RAT   1.0000000008
 IT   5  charge   DNS       -0.0319076465
                  INT       -0.0319076465     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001242
                  INT       -0.0000001242     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   1.0000000197
 IT   6  charge   DNS       -0.0407174094
                  INT       -0.0407174094     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007840
                  INT       -0.0000007840     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000510
                  INT       -0.0000000510     RAT   1.0000000000
 IT   7  charge   DNS       -0.0225174793
                  INT       -0.0225174793     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000016508
                  INT       -0.0000016508     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000081
                  INT       -0.0000000081     RAT   1.0000000031
 IT   8  charge   DNS       -0.0011950108
                  INT       -0.0011950108     RAT   1.0000000000
 IT   8  spin     DNS        0.0000012509
                  INT        0.0000012509     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000346
                  INT       -0.0000000346     RAT   1.0000000004

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999981931
 <SCF>:     TOTDOSEF    33.7958754911  TOTDOSEFX   33.7958754911

 <CHRDNS>:  TOTNOS       8.9999981931  DQ          -0.0000018069
 <CHRDNS>:  TOTDOS      33.7958754911  TOTDOSX     33.7958754911


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000181 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69782481


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.83504475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0003   0.0001   0.00007 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0004   0.0001   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.48108958 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.83504476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0003   0.0001   0.00007 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0004   0.0001   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.48108957 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202388 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642151183198     
 <SCF>:   QEL    21.913900548735921     
 <SCF>:   QEL    23.006917766653689     
 <SCF>:   QEL    24.087539534475169     
 <SCF>:   QEL    12.991642150924987     
 <SCF>:   QEL    21.913900544486001     
 <SCF>:   QEL    23.006917788700783     
 <SCF>:   QEL    24.087539514840255     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754   0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610   0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692   0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29809728

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  8.0479D-07     B =  2.8316D-07
     rms-error for type  2:  V =  1.0370D-06     B =  2.3056D-06
     rms-error for type  3:  V =  1.4914D-06     B =  1.1487D-06
     rms-error for type  4:  V =  1.2688D-06     B =  4.7171D-06
     rms-error for type  5:  V =  8.0466D-07     B =  2.8316D-07
     rms-error for type  6:  V =  9.9768D-07     B =  2.3056D-06
     rms-error for type  7:  V =  1.2302D-06     B =  1.1487D-06
     rms-error for type  8:  V =  1.3839D-06     B =  4.7171D-06
     iter.  64     average:  V =  1.4914D-06     B =  4.7171D-06

     execution time for last iteration        11.110 sec


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


 *******************************************************************************
  64 ERR 0.149E-05 0.472E-05 EF  0.69782  0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809728    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397522     2     2    core     -
          Al     1  13   2  s  1/2      -6.758092     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636476     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703801
          Ti     2  22   2  p  3/2     -31.280806     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043849     2     2    core     -
          V      3  23   2  s  1/2     -42.999473     2     4    core     -
          V      3  23   2  p  1/2     -36.123793
          V      3  23   2  p  3/2     -35.603502     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212024     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056874     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745136
          Cr     4  24   2  p  3/2     -40.111540     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397522     2     2    core     -
          Al     5  13   2  s  1/2      -6.758092     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636476     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703801
          Ti     6  22   2  p  3/2     -31.280806     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043849     2     2    core     -
          V      7  23   2  s  1/2     -42.999473     2     4    core     -
          V      7  23   2  p  1/2     -36.123793
          V      7  23   2  p  3/2     -35.603502     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212024     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056874     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745136
          Cr     8  24   2  p  3/2     -40.111540     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752155      -345273.303    -0.997
   1   1s1/2  1/2  -1   1    -109.39752151       345273.303     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809225       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75809221        23343.664     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893389        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893387        -1181.818    -0.333
   1   2p1/2 -1/2   1   6      -4.00127158        -6007.821     0.333
   1   2p3/2  1/2  -2   6      -3.96893385         1181.814     0.333
   1   2p1/2  1/2   1   2      -4.00127160         6007.825    -0.333
   1   2p3/2  3/2  -2   1      -3.96893384         3545.448     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647581     -1761354.666    -0.992
   2   1s1/2  1/2  -1   1    -355.63647580      1761354.666     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805917      -154129.310    -0.999
   2   2s1/2  1/2  -1   2     -38.14805872       154129.312     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080600       -25846.186    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080588        -8615.401    -0.333
   2   2p1/2 -1/2   1   5     -31.70380096       -45067.594     0.332
   2   2p3/2  1/2  -2   2     -31.28080576         8615.389     0.333
   2   2p1/2  1/2   1   2     -31.70380107        45067.606    -0.332
   2   2p3/2  3/2  -2   1     -31.28080564        25846.186     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243657       -21239.022    -1.000
   2   3s1/2  1/2  -1   2      -3.38243522        21239.022     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64954528        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954484         -990.185    -0.333
   2   3p1/2 -1/2   1   5      -1.69772558        -5194.113     0.333
   2   3p3/2  1/2  -2   2      -1.64954439          990.138     0.333
   2   3p1/2  1/2   1   2      -1.69772602         5194.159    -0.333
   2   3p3/2  3/2  -2   2      -1.64954394         2970.485     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384906     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04384905      2023733.462     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947337      -180157.988    -0.998
   3   2s1/2  1/2  -1   2     -42.99947243       180157.994     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350263       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350238       -10092.026    -0.333
   3   2p1/2 -1/2   1   5     -36.12379309       -53013.362     0.332
   3   2p3/2  1/2  -2   2     -35.60350213        10092.002     0.333
   3   2p1/2  1/2   1   2     -36.12379333        53013.385    -0.332
   3   2p3/2  3/2  -2   1     -35.60350188        30276.042     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437010       -25400.885    -1.000
   3   3s1/2  1/2  -1   2      -3.94436764        25400.884     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02615832        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615751        -1200.828    -0.333
   3   3p1/2 -1/2   1   5      -2.08765122        -6327.411     0.333
   3   3p3/2  1/2  -2   2      -2.02615670         1200.749     0.333
   3   3p1/2  1/2   1   2      -2.08765202         6327.491    -0.333
   3   3p3/2  3/2  -2   2      -2.02615590         3602.365     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    -430.21202440     -2312160.895    -0.990
   4   1s1/2  1/2  -1   1    -430.21202440      2312160.895     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05687193      -209109.790    -0.998
   4   2s1/2  1/2  -1   2     -48.05687647       209109.764     0.998
                                                     -0.025     0.000

   4   2p3/2 -3/2  -2   9     -40.11153816       -35186.697    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153934       -11728.844    -0.333
   4   2p1/2 -1/2   1   5     -40.74513665       -61883.437     0.332
   4   2p3/2  1/2  -2   6     -40.11154052        11728.953     0.333
   4   2p1/2  1/2   1   2     -40.74513549        61883.331    -0.332
   4   2p3/2  3/2  -2   2     -40.11154170        35186.693     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566572       -29946.291    -1.000
   4   3s1/2  1/2  -1   3      -4.49567635        29946.302     1.000
                                                      0.011    -0.000

   4   3p3/2 -3/2  -2  14      -2.38832987        -4286.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833331        -1428.547    -0.333
   4   3p1/2 -1/2   1   5      -2.46508284        -7565.386     0.333
   4   3p3/2  1/2  -2   3      -2.38833676         1428.871     0.333
   4   3p1/2  1/2   1   3      -2.46507938         7565.059    -0.333
   4   3p3/2  3/2  -2   3      -2.38834020         4286.128     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39752155      -345273.303    -0.997
   5   1s1/2  1/2  -1   1    -109.39752151       345273.303     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809225       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75809221        23343.664     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893389        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893387        -1181.818    -0.333
   5   2p1/2 -1/2   1   6      -4.00127158        -6007.821     0.333
   5   2p3/2  1/2  -2   6      -3.96893385         1181.814     0.333
   5   2p1/2  1/2   1   2      -4.00127160         6007.825    -0.333
   5   2p3/2  3/2  -2   1      -3.96893384         3545.448     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    -355.63647581     -1761354.666    -0.992
   6   1s1/2  1/2  -1   1    -355.63647580      1761354.666     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805917      -154129.310    -0.999
   6   2s1/2  1/2  -1   2     -38.14805872       154129.312     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080600       -25846.186    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080588        -8615.401    -0.333
   6   2p1/2 -1/2   1   5     -31.70380096       -45067.594     0.332
   6   2p3/2  1/2  -2   2     -31.28080576         8615.389     0.333
   6   2p1/2  1/2   1   2     -31.70380107        45067.606    -0.332
   6   2p3/2  3/2  -2   1     -31.28080564        25846.186     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243657       -21239.022    -1.000
   6   3s1/2  1/2  -1   2      -3.38243522        21239.022     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.64954528        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954484         -990.185    -0.333
   6   3p1/2 -1/2   1   5      -1.69772558        -5194.113     0.333
   6   3p3/2  1/2  -2   2      -1.64954439          990.138     0.333
   6   3p1/2  1/2   1   2      -1.69772602         5194.159    -0.333
   6   3p3/2  3/2  -2   2      -1.64954394         2970.485     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384906     -2023733.462    -0.991
   7   1s1/2  1/2  -1   1    -392.04384905      2023733.462     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947337      -180157.988    -0.998
   7   2s1/2  1/2  -1   2     -42.99947243       180157.994     0.998
                                                      0.005    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350262       -30276.041    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350238       -10092.026    -0.333
   7   2p1/2 -1/2   1   5     -36.12379309       -53013.362     0.332
   7   2p3/2  1/2  -2   2     -35.60350213        10092.002     0.333
   7   2p1/2  1/2   1   2     -36.12379333        53013.385    -0.332
   7   2p3/2  3/2  -2   1     -35.60350188        30276.042     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94437010       -25400.885    -1.000
   7   3s1/2  1/2  -1   2      -3.94436764        25400.884     1.000
                                                     -0.002     0.000

   7   3p3/2 -3/2  -2  14      -2.02615832        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615751        -1200.828    -0.333
   7   3p1/2 -1/2   1   5      -2.08765121        -6327.411     0.333
   7   3p3/2  1/2  -2   2      -2.02615670         1200.749     0.333
   7   3p1/2  1/2   1   2      -2.08765202         6327.491    -0.333
   7   3p3/2  3/2  -2   2      -2.02615590         3602.365     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21202440     -2312160.895    -0.990
   8   1s1/2  1/2  -1   1    -430.21202439      2312160.895     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05687193      -209109.790    -0.998
   8   2s1/2  1/2  -1   2     -48.05687646       209109.764     0.998
                                                     -0.025     0.000

   8   2p3/2 -3/2  -2   9     -40.11153816       -35186.697    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153934       -11728.844    -0.333
   8   2p1/2 -1/2   1   5     -40.74513665       -61883.437     0.332
   8   2p3/2  1/2  -2   6     -40.11154052        11728.953     0.333
   8   2p1/2  1/2   1   2     -40.74513549        61883.331    -0.332
   8   2p3/2  3/2  -2   2     -40.11154170        35186.693     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566572       -29946.291    -1.000
   8   3s1/2  1/2  -1   3      -4.49567635        29946.302     1.000
                                                      0.011    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832987        -4286.125    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833331        -1428.547    -0.333
   8   3p1/2 -1/2   1   5      -2.46508284        -7565.386     0.333
   8   3p3/2  1/2  -2   3      -2.38833675         1428.871     0.333
   8   3p1/2  1/2   1   3      -2.46507938         7565.059    -0.333
   8   3p3/2  3/2  -2   3      -2.38834020         4286.128     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          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       -0.0319076506
                  INT       -0.0319076506     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001231
                  INT       -0.0000001231     RAT   1.0000000002
 IT   1  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   1.0000000719
 IT   2  charge   DNS       -0.0407173845
                  INT       -0.0407173845     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000007761
                  INT       -0.0000007761     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000507
                  INT       -0.0000000507     RAT   1.0000000004
 IT   3  charge   DNS       -0.0225174651
                  INT       -0.0225174651     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000016296
                  INT       -0.0000016296     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000000085
                  INT       -0.0000000085     RAT   0.9999999999
 IT   4  charge   DNS       -0.0011950175
                  INT       -0.0011950175     RAT   1.0000000000
 IT   4  spin     DNS        0.0000012366
                  INT        0.0000012366     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000344
                  INT       -0.0000000344     RAT   1.0000000024
 IT   5  charge   DNS       -0.0319076506
                  INT       -0.0319076506     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001231
                  INT       -0.0000001231     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   0.9999999738
 IT   6  charge   DNS       -0.0407173844
                  INT       -0.0407173844     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007761
                  INT       -0.0000007761     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000507
                  INT       -0.0000000507     RAT   0.9999999998
 IT   7  charge   DNS       -0.0225174653
                  INT       -0.0225174653     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000016296
                  INT       -0.0000016296     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000085
                  INT       -0.0000000085     RAT   0.9999999985
 IT   8  charge   DNS       -0.0011950183
                  INT       -0.0011950183     RAT   1.0000000000
 IT   8  spin     DNS        0.0000012364
                  INT        0.0000012364     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000344
                  INT       -0.0000000344     RAT   1.0000000017

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999518
 <SCF>:     TOTDOSEF    33.7958589130  TOTDOSEFX   33.7958589130

 <CHRDNS>:  TOTNOS       8.9999999518  DQ          -0.0000000482
 <CHRDNS>:  TOTDOS      33.7958589130  TOTDOSX     33.7958589130


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

 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    0.69782481


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.83504476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0003   0.0001   0.00007 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0004   0.0001   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.48108960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.83504475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0003   0.0001   0.00007 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0004   0.0001   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.48108958 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202389 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642142045778     
 <SCF>:   QEL    21.913900531163282     
 <SCF>:   QEL    23.006917785808305     
 <SCF>:   QEL    24.087539555754322     
 <SCF>:   QEL    12.991642142557279     
 <SCF>:   QEL    21.913900535114095     
 <SCF>:   QEL    23.006917780880336     
 <SCF>:   QEL    24.087539526676590     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836   0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610   0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692   0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754   0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692   0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29809728

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  7.4637D-07     B =  2.8046D-07
     rms-error for type  2:  V =  7.5617D-07     B =  2.2896D-06
     rms-error for type  3:  V =  1.2404D-06     B =  1.1081D-06
     rms-error for type  4:  V =  1.1611D-06     B =  4.6886D-06
     rms-error for type  5:  V =  7.3377D-07     B =  2.8046D-07
     rms-error for type  6:  V =  8.6199D-07     B =  2.2896D-06
     rms-error for type  7:  V =  1.2266D-06     B =  1.1081D-06
     rms-error for type  8:  V =  1.2675D-06     B =  4.6885D-06
     iter.  65     average:  V =  1.2675D-06     B =  4.6886D-06

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  65 ERR 0.127E-05 0.469E-05 EF  0.69782  0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809728    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758092     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636475     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703801
          Ti     2  22   2  p  3/2     -31.280806     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043848     2     2    core     -
          V      3  23   2  s  1/2     -42.999473     2     4    core     -
          V      3  23   2  p  1/2     -36.123793
          V      3  23   2  p  3/2     -35.603502     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212023     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056874     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745135
          Cr     4  24   2  p  3/2     -40.111539     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758092     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636475     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703801
          Ti     6  22   2  p  3/2     -31.280806     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043848     2     2    core     -
          V      7  23   2  s  1/2     -42.999473     2     4    core     -
          V      7  23   2  p  1/2     -36.123793
          V      7  23   2  p  3/2     -35.603502     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212023     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056874     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745135
          Cr     8  24   2  p  3/2     -40.111539     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752141      -345273.302    -0.997
   1   1s1/2  1/2  -1   1    -109.39752137       345273.302     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809228       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75809224        23343.664     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893391        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893390        -1181.818    -0.333
   1   2p1/2 -1/2   1   6      -4.00127161        -6007.821     0.333
   1   2p3/2  1/2  -2   2      -3.96893388         1181.814     0.333
   1   2p1/2  1/2   1   2      -4.00127162         6007.825    -0.333
   1   2p3/2  3/2  -2   1      -3.96893386         3545.448     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647531     -1761354.666    -0.992
   2   1s1/2  1/2  -1   1    -355.63647531      1761354.666     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805891      -154129.309    -0.999
   2   2s1/2  1/2  -1   2     -38.14805852       154129.311     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080572       -25846.186    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080562        -8615.401    -0.333
   2   2p1/2 -1/2   1   6     -31.70380070       -45067.595     0.332
   2   2p3/2  1/2  -2   2     -31.28080551         8615.390     0.333
   2   2p1/2  1/2   1   2     -31.70380080        45067.605    -0.332
   2   2p3/2  3/2  -2   1     -31.28080541        25846.186     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243646       -21239.022    -1.000
   2   3s1/2  1/2  -1   2      -3.38243530        21239.022     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64954517        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954479         -990.182    -0.333
   2   3p1/2 -1/2   1   5      -1.69772559        -5194.116     0.333
   2   3p3/2  1/2  -2   2      -1.64954440          990.142     0.333
   2   3p1/2  1/2   1   2      -1.69772598         5194.156    -0.333
   2   3p3/2  3/2  -2   2      -1.64954402         2970.485     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384845     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04384843      2023733.462     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947298      -180157.988    -0.998
   3   2s1/2  1/2  -1   2     -42.99947215       180157.993     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350220       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350199       -10092.024    -0.333
   3   2p1/2 -1/2   1   5     -36.12379273       -53013.363     0.332
   3   2p3/2  1/2  -2   2     -35.60350177        10092.003     0.333
   3   2p1/2  1/2   1   2     -36.12379294        53013.383    -0.332
   3   2p3/2  3/2  -2   1     -35.60350155        30276.042     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94436992       -25400.885    -1.000
   3   3s1/2  1/2  -1   2      -3.94436776        25400.883     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02615814        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615743        -1200.823    -0.333
   3   3p1/2 -1/2   1   5      -2.08765124        -6327.416     0.333
   3   3p3/2  1/2  -2   2      -2.02615673         1200.754     0.333
   3   3p1/2  1/2   1   2      -2.08765195         6327.486    -0.333
   3   3p3/2  3/2  -2   2      -2.02615603         3602.365     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21202322     -2312160.895    -0.990
   4   1s1/2  1/2  -1   1    -430.21202322      2312160.894     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05687154      -209109.787    -0.998
   4   2s1/2  1/2  -1   2     -48.05687565       209109.764     0.998
                                                     -0.023     0.000

   4   2p3/2 -3/2  -2   9     -40.11153765       -35186.697    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153872       -11728.849    -0.333
   4   2p1/2 -1/2   1   5     -40.74513591       -61883.431     0.332
   4   2p3/2  1/2  -2   7     -40.11153979        11728.948     0.333
   4   2p1/2  1/2   1   2     -40.74513486        61883.336    -0.332
   4   2p3/2  3/2  -2   2     -40.11154085        35186.693     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566620       -29946.291    -1.000
   4   3s1/2  1/2  -1   3      -4.49567583        29946.301     1.000
                                                      0.010    -0.000

   4   3p3/2 -3/2  -2  14      -2.38833034        -4286.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833346        -1428.562    -0.333
   4   3p1/2 -1/2   1   5      -2.46508266        -7565.371     0.333
   4   3p3/2  1/2  -2   3      -2.38833657         1428.856     0.333
   4   3p1/2  1/2   1   3      -2.46507953         7565.075    -0.333
   4   3p3/2  3/2  -2   3      -2.38833969         4286.128     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    -109.39752141      -345273.302    -0.997
   5   1s1/2  1/2  -1   1    -109.39752137       345273.302     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809228       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75809224        23343.664     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893391        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893389        -1181.818    -0.333
   5   2p1/2 -1/2   1   6      -4.00127160        -6007.821     0.333
   5   2p3/2  1/2  -2   2      -3.96893388         1181.814     0.333
   5   2p1/2  1/2   1   2      -4.00127162         6007.825    -0.333
   5   2p3/2  3/2  -2   1      -3.96893386         3545.448     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    -355.63647531     -1761354.666    -0.992
   6   1s1/2  1/2  -1   1    -355.63647531      1761354.666     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805891      -154129.309    -0.999
   6   2s1/2  1/2  -1   2     -38.14805852       154129.311     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080572       -25846.186    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080561        -8615.401    -0.333
   6   2p1/2 -1/2   1   6     -31.70380070       -45067.595     0.332
   6   2p3/2  1/2  -2   2     -31.28080551         8615.390     0.333
   6   2p1/2  1/2   1   2     -31.70380080        45067.605    -0.332
   6   2p3/2  3/2  -2   1     -31.28080541        25846.186     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243645       -21239.022    -1.000
   6   3s1/2  1/2  -1   2      -3.38243530        21239.022     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.64954517        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954479         -990.182    -0.333
   6   3p1/2 -1/2   1   5      -1.69772559        -5194.116     0.333
   6   3p3/2  1/2  -2   2      -1.64954440          990.142     0.333
   6   3p1/2  1/2   1   2      -1.69772598         5194.156    -0.333
   6   3p3/2  3/2  -2   2      -1.64954402         2970.485     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384845     -2023733.462    -0.991
   7   1s1/2  1/2  -1   1    -392.04384844      2023733.462     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947298      -180157.988    -0.998
   7   2s1/2  1/2  -1   2     -42.99947215       180157.993     0.998
                                                      0.004    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350221       -30276.041    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350199       -10092.024    -0.333
   7   2p1/2 -1/2   1   5     -36.12379273       -53013.363     0.332
   7   2p3/2  1/2  -2   2     -35.60350177        10092.003     0.333
   7   2p1/2  1/2   1   2     -36.12379295        53013.383    -0.332
   7   2p3/2  3/2  -2   1     -35.60350156        30276.042     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94436992       -25400.885    -1.000
   7   3s1/2  1/2  -1   2      -3.94436777        25400.883     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02615814        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615744        -1200.823    -0.333
   7   3p1/2 -1/2   1   5      -2.08765124        -6327.416     0.333
   7   3p3/2  1/2  -2   2      -2.02615673         1200.754     0.333
   7   3p1/2  1/2   1   2      -2.08765195         6327.486    -0.333
   7   3p3/2  3/2  -2   2      -2.02615603         3602.365     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:  0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21202322     -2312160.895    -0.990
   8   1s1/2  1/2  -1   1    -430.21202322      2312160.894     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05687154      -209109.787    -0.998
   8   2s1/2  1/2  -1   2     -48.05687565       209109.764     0.998
                                                     -0.023     0.000

   8   2p3/2 -3/2  -2   9     -40.11153765       -35186.697    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153872       -11728.849    -0.333
   8   2p1/2 -1/2   1   5     -40.74513591       -61883.431     0.332
   8   2p3/2  1/2  -2   7     -40.11153979        11728.948     0.333
   8   2p1/2  1/2   1   2     -40.74513486        61883.336    -0.332
   8   2p3/2  3/2  -2   2     -40.11154085        35186.693     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566620       -29946.291    -1.000
   8   3s1/2  1/2  -1   3      -4.49567582        29946.301     1.000
                                                      0.010    -0.000

   8   3p3/2 -3/2  -2  14      -2.38833034        -4286.125    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833346        -1428.562    -0.333
   8   3p1/2 -1/2   1   5      -2.46508266        -7565.371     0.333
   8   3p3/2  1/2  -2   3      -2.38833657         1428.856     0.333
   8   3p1/2  1/2   1   3      -2.46507953         7565.075    -0.333
   8   3p3/2  3/2  -2   3      -2.38833969         4286.128     1.000
                                                      0.000    -0.000

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


          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       -0.0319076510
                  INT       -0.0319076510     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001112
                  INT       -0.0000001112     RAT   0.9999999999
 IT   1  orbital  DNS       -0.0000000008
                  INT       -0.0000000008     RAT   1.0000000584
 IT   2  charge   DNS       -0.0407173867
                  INT       -0.0407173867     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006840
                  INT       -0.0000006840     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000468
                  INT       -0.0000000468     RAT   0.9999999998
 IT   3  charge   DNS       -0.0225174666
                  INT       -0.0225174666     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000014547
                  INT       -0.0000014547     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000000090
                  INT       -0.0000000090     RAT   0.9999999999
 IT   4  charge   DNS       -0.0011950172
                  INT       -0.0011950172     RAT   1.0000000000
 IT   4  spin     DNS        0.0000011088
                  INT        0.0000011088     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000314
                  INT       -0.0000000314     RAT   1.0000000004
 IT   5  charge   DNS       -0.0319076510
                  INT       -0.0319076510     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001112
                  INT       -0.0000001112     RAT   1.0000000002
 IT   5  orbital  DNS       -0.0000000008
                  INT       -0.0000000008     RAT   0.9999999733
 IT   6  charge   DNS       -0.0407173873
                  INT       -0.0407173873     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000006840
                  INT       -0.0000006840     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000468
                  INT       -0.0000000468     RAT   0.9999999999
 IT   7  charge   DNS       -0.0225174649
                  INT       -0.0225174649     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000014548
                  INT       -0.0000014548     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000090
                  INT       -0.0000000090     RAT   1.0000000054
 IT   8  charge   DNS       -0.0011950167
                  INT       -0.0011950167     RAT   1.0000000000
 IT   8  spin     DNS        0.0000011087
                  INT        0.0000011087     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000314
                  INT       -0.0000000314     RAT   0.9999999991

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000069
 <SCF>:     TOTDOSEF    33.7958573405  TOTDOSEFX   33.7958573405

 <CHRDNS>:  TOTNOS       9.0000000069  DQ           0.0000000069
 <CHRDNS>:  TOTDOS      33.7958573405  TOTDOSX     33.7958573405


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000001 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69782481


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728044 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.83504472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0003   0.0001   0.00006 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0003   0.0001   0.00006 -0.00000     0.00 v+c   -0.01
 E_band         3.48108964 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0002  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728043 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.83504476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0003   0.0001   0.00006 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0003   0.0001   0.00006 -0.00000     0.00 v+c   -0.01
 E_band         3.48108964 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202387 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642130020884     
 <SCF>:   QEL    21.913900428633056     
 <SCF>:   QEL    23.006917749624517     
 <SCF>:   QEL    24.087539666877124     
 <SCF>:   QEL    12.991642128483361     
 <SCF>:   QEL    21.913900409160984     
 <SCF>:   QEL    23.006917821522773     
 <SCF>:   QEL    24.087539665677333     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610   0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692  -0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754  -0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836   0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692   0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29809728

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  7.4460D-07     B =  2.6011D-07
     rms-error for type  2:  V =  7.2990D-07     B =  1.8140D-06
     rms-error for type  3:  V =  1.3445D-06     B =  8.2956D-07
     rms-error for type  4:  V =  1.5351D-06     B =  4.1835D-06
     rms-error for type  5:  V =  8.1181D-07     B =  2.6011D-07
     rms-error for type  6:  V =  1.0397D-06     B =  1.8140D-06
     rms-error for type  7:  V =  6.7726D-07     B =  8.2957D-07
     rms-error for type  8:  V =  1.4140D-06     B =  4.1835D-06
     iter.  66     average:  V =  1.5351D-06     B =  4.1835D-06

     execution time for last iteration        11.118 sec


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


 *******************************************************************************
  66 ERR 0.154E-05 0.418E-05 EF  0.69782 -0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809728    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758092     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636475     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703801
          Ti     2  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043848     2     2    core     -
          V      3  23   2  s  1/2     -42.999473     2     4    core     -
          V      3  23   2  p  1/2     -36.123793
          V      3  23   2  p  3/2     -35.603502     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212022     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056873     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745135
          Cr     4  24   2  p  3/2     -40.111539     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758092     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636475     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148059     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703801
          Ti     6  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043848     2     2    core     -
          V      7  23   2  s  1/2     -42.999473     2     4    core     -
          V      7  23   2  p  1/2     -36.123793
          V      7  23   2  p  3/2     -35.603502     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212022     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056873     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745135
          Cr     8  24   2  p  3/2     -40.111539     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752148      -345273.302    -0.997
   1   1s1/2  1/2  -1   1    -109.39752145       345273.302     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809232       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75809228        23343.664     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893395        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893394        -1181.817    -0.333
   1   2p1/2 -1/2   1   6      -4.00127165        -6007.822     0.333
   1   2p3/2  1/2  -2   2      -3.96893392         1181.815     0.333
   1   2p1/2  1/2   1   2      -4.00127166         6007.825    -0.333
   1   2p3/2  3/2  -2   1      -3.96893390         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647483     -1761354.665    -0.992
   2   1s1/2  1/2  -1   1    -355.63647482      1761354.665     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805870      -154129.309    -0.999
   2   2s1/2  1/2  -1   2     -38.14805837       154129.311     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080547       -25846.185    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080539        -8615.400    -0.333
   2   2p1/2 -1/2   1   6     -31.70380049       -45067.595     0.332
   2   2p3/2  1/2  -2   2     -31.28080530         8615.391     0.333
   2   2p1/2  1/2   1   2     -31.70380057        45067.604    -0.332
   2   2p3/2  3/2  -2   1     -31.28080522        25846.186     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243636       -21239.022    -1.000
   2   3s1/2  1/2  -1   2      -3.38243540        21239.021     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64954508        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954476         -990.178    -0.333
   2   3p1/2 -1/2   1   5      -1.69772563        -5194.119     0.333
   2   3p3/2  1/2  -2   2      -1.64954444          990.145     0.333
   2   3p1/2  1/2   1   2      -1.69772595         5194.152    -0.333
   2   3p3/2  3/2  -2   2      -1.64954413         2970.485     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384815     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04384814      2023733.462     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947291      -180157.988    -0.998
   3   2s1/2  1/2  -1   2     -42.99947211       180157.992     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350211       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350190       -10092.024    -0.333
   3   2p1/2 -1/2   1   5     -36.12379265       -53013.363     0.332
   3   2p3/2  1/2  -2   2     -35.60350169        10092.003     0.333
   3   2p1/2  1/2   1   2     -36.12379286        53013.383    -0.332
   3   2p3/2  3/2  -2   1     -35.60350148        30276.042     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94436992       -25400.885    -1.000
   3   3s1/2  1/2  -1   2      -3.94436783        25400.883     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02615814        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615745        -1200.822    -0.333
   3   3p1/2 -1/2   1   5      -2.08765128        -6327.417     0.333
   3   3p3/2  1/2  -2   2      -2.02615677         1200.755     0.333
   3   3p1/2  1/2   1   2      -2.08765197         6327.485    -0.333
   3   3p3/2  3/2  -2   2      -2.02615609         3602.365     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21202246     -2312160.894    -0.990
   4   1s1/2  1/2  -1   1    -430.21202246      2312160.893     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05687150      -209109.785    -0.998
   4   2s1/2  1/2  -1   2     -48.05687523       209109.764     0.998
                                                     -0.021     0.000

   4   2p3/2 -3/2  -2   9     -40.11153750       -35186.697    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153847       -11728.853    -0.333
   4   2p1/2 -1/2   1   5     -40.74513556       -61883.427     0.332
   4   2p3/2  1/2  -2   7     -40.11153945        11728.944     0.333
   4   2p1/2  1/2   1   2     -40.74513461        61883.340    -0.332
   4   2p3/2  3/2  -2   2     -40.11154042        35186.693     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566665       -29946.291    -1.000
   4   3s1/2  1/2  -1   3      -4.49567541        29946.301     1.000
                                                      0.009    -0.000

   4   3p3/2 -3/2  -2  14      -2.38833079        -4286.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833362        -1428.575    -0.333
   4   3p1/2 -1/2   1   5      -2.46508253        -7565.357     0.333
   4   3p3/2  1/2  -2   3      -2.38833645         1428.842     0.333
   4   3p1/2  1/2   1   3      -2.46507968         7565.088    -0.333
   4   3p3/2  3/2  -2   3      -2.38833928         4286.128     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    -109.39752148      -345273.302    -0.997
   5   1s1/2  1/2  -1   1    -109.39752145       345273.302     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809232       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75809228        23343.664     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893395        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893394        -1181.817    -0.333
   5   2p1/2 -1/2   1   6      -4.00127165        -6007.822     0.333
   5   2p3/2  1/2  -2   2      -3.96893392         1181.815     0.333
   5   2p1/2  1/2   1   2      -4.00127166         6007.825    -0.333
   5   2p3/2  3/2  -2   1      -3.96893390         3545.448     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    -355.63647483     -1761354.665    -0.992
   6   1s1/2  1/2  -1   1    -355.63647483      1761354.665     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805870      -154129.309    -0.999
   6   2s1/2  1/2  -1   2     -38.14805837       154129.311     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080548       -25846.185    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080539        -8615.400    -0.333
   6   2p1/2 -1/2   1   6     -31.70380049       -45067.595     0.332
   6   2p3/2  1/2  -2   2     -31.28080530         8615.391     0.333
   6   2p1/2  1/2   1   2     -31.70380058        45067.604    -0.332
   6   2p3/2  3/2  -2   1     -31.28080522        25846.186     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243636       -21239.022    -1.000
   6   3s1/2  1/2  -1   2      -3.38243540        21239.021     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.64954508        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954476         -990.178    -0.333
   6   3p1/2 -1/2   1   5      -1.69772563        -5194.119     0.333
   6   3p3/2  1/2  -2   2      -1.64954445          990.145     0.333
   6   3p1/2  1/2   1   2      -1.69772595         5194.152    -0.333
   6   3p3/2  3/2  -2   2      -1.64954413         2970.485     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384815     -2023733.462    -0.991
   7   1s1/2  1/2  -1   1    -392.04384814      2023733.462     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947291      -180157.988    -0.998
   7   2s1/2  1/2  -1   2     -42.99947210       180157.992     0.998
                                                      0.004    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350211       -30276.041    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350190       -10092.024    -0.333
   7   2p1/2 -1/2   1   5     -36.12379264       -53013.363     0.332
   7   2p3/2  1/2  -2   2     -35.60350169        10092.003     0.333
   7   2p1/2  1/2   1   2     -36.12379285        53013.383    -0.332
   7   2p3/2  3/2  -2   1     -35.60350147        30276.042     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94436992       -25400.885    -1.000
   7   3s1/2  1/2  -1   2      -3.94436782        25400.883     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02615814        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615745        -1200.822    -0.333
   7   3p1/2 -1/2   1   5      -2.08765128        -6327.417     0.333
   7   3p3/2  1/2  -2   2      -2.02615677         1200.755     0.333
   7   3p1/2  1/2   1   2      -2.08765196         6327.485    -0.333
   7   3p3/2  3/2  -2   2      -2.02615608         3602.365     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:  0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21202245     -2312160.894    -0.990
   8   1s1/2  1/2  -1   1    -430.21202246      2312160.893     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05687149      -209109.785    -0.998
   8   2s1/2  1/2  -1   2     -48.05687523       209109.764     0.998
                                                     -0.021     0.000

   8   2p3/2 -3/2  -2   9     -40.11153750       -35186.697    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153847       -11728.853    -0.333
   8   2p1/2 -1/2   1   5     -40.74513556       -61883.427     0.332
   8   2p3/2  1/2  -2   7     -40.11153945        11728.944     0.333
   8   2p1/2  1/2   1   2     -40.74513461        61883.340    -0.332
   8   2p3/2  3/2  -2   2     -40.11154042        35186.693     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566665       -29946.291    -1.000
   8   3s1/2  1/2  -1   3      -4.49567541        29946.301     1.000
                                                      0.009    -0.000

   8   3p3/2 -3/2  -2  14      -2.38833078        -4286.125    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833362        -1428.575    -0.333
   8   3p1/2 -1/2   1   5      -2.46508253        -7565.357     0.333
   8   3p3/2  1/2  -2   3      -2.38833645         1428.842     0.333
   8   3p1/2  1/2   1   3      -2.46507968         7565.088    -0.333
   8   3p3/2  3/2  -2   3      -2.38833928         4286.128     1.000
                                                     -0.000    -0.000

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


          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       -0.0319076518
                  INT       -0.0319076518     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000998
                  INT       -0.0000000998     RAT   1.0000000001
 IT   1  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000000320
 IT   2  charge   DNS       -0.0407173746
                  INT       -0.0407173746     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000005984
                  INT       -0.0000005984     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000430
                  INT       -0.0000000430     RAT   1.0000000000
 IT   3  charge   DNS       -0.0225174590
                  INT       -0.0225174590     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000013444
                  INT       -0.0000013444     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000000057
                  INT       -0.0000000057     RAT   1.0000000078
 IT   4  charge   DNS       -0.0011950179
                  INT       -0.0011950179     RAT   1.0000000000
 IT   4  spin     DNS        0.0000010171
                  INT        0.0000010171     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000279
                  INT       -0.0000000279     RAT   0.9999999999
 IT   5  charge   DNS       -0.0319076518
                  INT       -0.0319076518     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000998
                  INT       -0.0000000998     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   0.9999999554
 IT   6  charge   DNS       -0.0407173739
                  INT       -0.0407173739     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000005984
                  INT       -0.0000005984     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000430
                  INT       -0.0000000430     RAT   1.0000000003
 IT   7  charge   DNS       -0.0225174612
                  INT       -0.0225174612     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000013444
                  INT       -0.0000013444     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000057
                  INT       -0.0000000057     RAT   1.0000000065
 IT   8  charge   DNS       -0.0011950198
                  INT       -0.0011950198     RAT   1.0000000000
 IT   8  spin     DNS        0.0000010170
                  INT        0.0000010170     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000279
                  INT       -0.0000000279     RAT   1.0000000020

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000006005
 <SCF>:     TOTDOSEF    33.7958535504  TOTDOSEFX   33.7958535504

 <CHRDNS>:  TOTNOS       9.0000006005  DQ           0.0000006005
 <CHRDNS>:  TOTDOS      33.7958535504  TOTDOSX     33.7958535504


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

 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    0.69782479


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0001  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728043 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.83504470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0003   0.0001   0.00005 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0003   0.0001   0.00005 -0.00000     0.00 v+c   -0.01
 E_band         3.48108952 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593    0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0001  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728044 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.83504465 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0003   0.0001   0.00005 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0003   0.0001   0.00005 -0.00000     0.00 v+c   -0.01
 E_band         3.48108950 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202375 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642140541614     
 <SCF>:   QEL    21.913900527160219     
 <SCF>:   QEL    23.006917817287338     
 <SCF>:   QEL    24.087539563161226     
 <SCF>:   QEL    12.991642143046736     
 <SCF>:   QEL    21.913900552435301     
 <SCF>:   QEL    23.006917740007548     
 <SCF>:   QEL    24.087539516360046     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610   0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692   0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836   0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692   0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.0508D-06     B =  2.7066D-07
     rms-error for type  2:  V =  1.0811D-06     B =  1.2419D-06
     rms-error for type  3:  V =  7.8558D-07     B =  8.0467D-07
     rms-error for type  4:  V =  8.8217D-07     B =  3.5574D-06
     rms-error for type  5:  V =  1.0187D-06     B =  2.7066D-07
     rms-error for type  6:  V =  1.5914D-06     B =  1.2419D-06
     rms-error for type  7:  V =  1.4284D-06     B =  8.0468D-07
     rms-error for type  8:  V =  1.1216D-06     B =  3.5574D-06
     iter.  67     average:  V =  1.5914D-06     B =  3.5574D-06

     execution time for last iteration        11.111 sec


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


 *******************************************************************************
  67 ERR 0.159E-05 0.356E-05 EF  0.69782 -0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758092     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636474     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703800
          Ti     2  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043847     2     2    core     -
          V      3  23   2  s  1/2     -42.999472     2     4    core     -
          V      3  23   2  p  1/2     -36.123792
          V      3  23   2  p  3/2     -35.603501     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212021     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056873     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745134
          Cr     4  24   2  p  3/2     -40.111538     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758092     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636474     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703800
          Ti     6  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043847     2     2    core     -
          V      7  23   2  s  1/2     -42.999472     2     4    core     -
          V      7  23   2  p  1/2     -36.123792
          V      7  23   2  p  3/2     -35.603501     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212021     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056873     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745134
          Cr     8  24   2  p  3/2     -40.111538     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752137      -345273.302    -0.997
   1   1s1/2  1/2  -1   1    -109.39752134       345273.302     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809238       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75809235        23343.664     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893401        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893400        -1181.817    -0.333
   1   2p1/2 -1/2   1   6      -4.00127171        -6007.822     0.333
   1   2p3/2  1/2  -2   2      -3.96893398         1181.815     0.333
   1   2p1/2  1/2   1   2      -4.00127172         6007.824    -0.333
   1   2p3/2  3/2  -2   1      -3.96893397         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647414     -1761354.665    -0.992
   2   1s1/2  1/2  -1   1    -355.63647414      1761354.665     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14805836      -154129.308    -0.999
   2   2s1/2  1/2  -1   1     -38.14805814       154129.309     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080510       -25846.185    -0.998
   2   2p3/2 -1/2  -2   3     -31.28080505        -8615.398    -0.333
   2   2p1/2 -1/2   1   6     -31.70380017       -45067.596     0.332
   2   2p3/2  1/2  -2   2     -31.28080499         8615.392     0.333
   2   2p1/2  1/2   1   2     -31.70380023        45067.602    -0.332
   2   2p3/2  3/2  -2   1     -31.28080493        25846.186     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243621       -21239.021    -1.000
   2   3s1/2  1/2  -1   2      -3.38243556        21239.021     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64954493        -2970.485    -1.000
   2   3p3/2 -1/2  -2   3      -1.64954472         -990.173    -0.333
   2   3p1/2 -1/2   1   5      -1.69772569        -5194.125     0.333
   2   3p3/2  1/2  -2   2      -1.64954450          990.151     0.333
   2   3p1/2  1/2   1   2      -1.69772590         5194.147    -0.333
   2   3p3/2  3/2  -2   2      -1.64954429         2970.485     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    -392.04384739     -2023733.461    -0.991
   3   1s1/2  1/2  -1   1    -392.04384738      2023733.461     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947246      -180157.987    -0.998
   3   2s1/2  1/2  -1   2     -42.99947181       180157.991     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350163       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350146       -10092.022    -0.333
   3   2p1/2 -1/2   1   5     -36.12379225       -53013.365     0.332
   3   2p3/2  1/2  -2   2     -35.60350129        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.12379241        53013.381    -0.332
   3   2p3/2  3/2  -2   1     -35.60350112        30276.042     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94436971       -25400.884    -1.000
   3   3s1/2  1/2  -1   2      -3.94436803        25400.883     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02615794        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615739        -1200.816    -0.333
   3   3p1/2 -1/2   1   5      -2.08765135        -6327.424     0.333
   3   3p3/2  1/2  -2   2      -2.02615684         1200.761     0.333
   3   3p1/2  1/2   1   2      -2.08765190         6327.479    -0.333
   3   3p3/2  3/2  -2   2      -2.02615628         3602.365     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000000

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21202089     -2312160.893    -0.990
   4   1s1/2  1/2  -1   1    -430.21202090      2312160.892     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05687112      -209109.781    -0.998
   4   2s1/2  1/2  -1   2     -48.05687415       209109.764     0.998
                                                     -0.017     0.000

   4   2p3/2 -3/2  -2   9     -40.11153694       -35186.696    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153773       -11728.861    -0.333
   4   2p1/2 -1/2   1   5     -40.74513463       -61883.418     0.332
   4   2p3/2  1/2  -2   7     -40.11153852        11728.935     0.333
   4   2p1/2  1/2   1   2     -40.74513386        61883.347    -0.332
   4   2p3/2  3/2  -2   2     -40.11153931        35186.693     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566748       -29946.291    -1.000
   4   3s1/2  1/2  -1   3      -4.49567458        29946.299     1.000
                                                      0.008    -0.000

   4   3p3/2 -3/2  -2  14      -2.38833159        -4286.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833388        -1428.601    -0.333
   4   3p1/2 -1/2   1   5      -2.46508226        -7565.331     0.333
   4   3p3/2  1/2  -2   2      -2.38833618         1428.817     0.333
   4   3p1/2  1/2   1   2      -2.46507995         7565.113    -0.333
   4   3p3/2  3/2  -2   2      -2.38833848         4286.127     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    -109.39752137      -345273.302    -0.997
   5   1s1/2  1/2  -1   1    -109.39752134       345273.302     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809238       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75809235        23343.664     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893401        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893400        -1181.817    -0.333
   5   2p1/2 -1/2   1   6      -4.00127171        -6007.822     0.333
   5   2p3/2  1/2  -2   2      -3.96893398         1181.815     0.333
   5   2p1/2  1/2   1   2      -4.00127172         6007.824    -0.333
   5   2p3/2  3/2  -2   1      -3.96893397         3545.448     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    -355.63647414     -1761354.665    -0.992
   6   1s1/2  1/2  -1   1    -355.63647414      1761354.665     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14805836      -154129.308    -0.999
   6   2s1/2  1/2  -1   1     -38.14805814       154129.309     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080510       -25846.185    -0.998
   6   2p3/2 -1/2  -2   3     -31.28080505        -8615.398    -0.333
   6   2p1/2 -1/2   1   6     -31.70380017       -45067.596     0.332
   6   2p3/2  1/2  -2   2     -31.28080499         8615.392     0.333
   6   2p1/2  1/2   1   2     -31.70380023        45067.602    -0.332
   6   2p3/2  3/2  -2   1     -31.28080493        25846.186     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243621       -21239.021    -1.000
   6   3s1/2  1/2  -1   2      -3.38243557        21239.021     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.64954493        -2970.485    -1.000
   6   3p3/2 -1/2  -2   3      -1.64954472         -990.173    -0.333
   6   3p1/2 -1/2   1   5      -1.69772569        -5194.125     0.333
   6   3p3/2  1/2  -2   2      -1.64954451          990.151     0.333
   6   3p1/2  1/2   1   2      -1.69772590         5194.147    -0.333
   6   3p3/2  3/2  -2   2      -1.64954429         2970.485     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    -392.04384738     -2023733.461    -0.991
   7   1s1/2  1/2  -1   1    -392.04384738      2023733.461     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947246      -180157.987    -0.998
   7   2s1/2  1/2  -1   2     -42.99947181       180157.991     0.998
                                                      0.004    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350163       -30276.041    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350146       -10092.022    -0.333
   7   2p1/2 -1/2   1   5     -36.12379224       -53013.365     0.332
   7   2p3/2  1/2  -2   2     -35.60350129        10092.005     0.333
   7   2p1/2  1/2   1   2     -36.12379241        53013.381    -0.332
   7   2p3/2  3/2  -2   1     -35.60350112        30276.042     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94436971       -25400.884    -1.000
   7   3s1/2  1/2  -1   2      -3.94436802        25400.883     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02615794        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615739        -1200.816    -0.333
   7   3p1/2 -1/2   1   5      -2.08765134        -6327.424     0.333
   7   3p3/2  1/2  -2   2      -2.02615683         1200.761     0.333
   7   3p1/2  1/2   1   2      -2.08765190         6327.479    -0.333
   7   3p3/2  3/2  -2   2      -2.02615628         3602.365     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    -430.21202089     -2312160.893    -0.990
   8   1s1/2  1/2  -1   1    -430.21202090      2312160.892     0.990
                                                     -0.000     0.000

   8   2s1/2 -1/2  -1   7     -48.05687112      -209109.781    -0.998
   8   2s1/2  1/2  -1   2     -48.05687415       209109.764     0.998
                                                     -0.017     0.000

   8   2p3/2 -3/2  -2   9     -40.11153694       -35186.696    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153773       -11728.861    -0.333
   8   2p1/2 -1/2   1   5     -40.74513463       -61883.418     0.332
   8   2p3/2  1/2  -2   7     -40.11153852        11728.935     0.333
   8   2p1/2  1/2   1   2     -40.74513386        61883.347    -0.332
   8   2p3/2  3/2  -2   2     -40.11153931        35186.693     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566748       -29946.291    -1.000
   8   3s1/2  1/2  -1   3      -4.49567458        29946.299     1.000
                                                      0.008    -0.000

   8   3p3/2 -3/2  -2  14      -2.38833159        -4286.125    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833388        -1428.601    -0.333
   8   3p1/2 -1/2   1   5      -2.46508226        -7565.331     0.333
   8   3p3/2  1/2  -2   2      -2.38833618         1428.817     0.333
   8   3p1/2  1/2   1   2      -2.46507995         7565.113    -0.333
   8   3p3/2  3/2  -2   2      -2.38833848         4286.127     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.010
                                      (S)            -0.010
  *********************************************************


          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       -0.0319076514
                  INT       -0.0319076514     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000799
                  INT       -0.0000000799     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000005
                  INT       -0.0000000005     RAT   1.0000000599
 IT   2  charge   DNS       -0.0407173759
                  INT       -0.0407173759     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000004457
                  INT       -0.0000004457     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000364
                  INT       -0.0000000364     RAT   1.0000000003
 IT   3  charge   DNS       -0.0225174601
                  INT       -0.0225174601     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000010793
                  INT       -0.0000010793     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000000046
                  INT       -0.0000000046     RAT   0.9999999970
 IT   4  charge   DNS       -0.0011950170
                  INT       -0.0011950170     RAT   1.0000000000
 IT   4  spin     DNS        0.0000008177
                  INT        0.0000008177     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000226
                  INT       -0.0000000226     RAT   1.0000000025
 IT   5  charge   DNS       -0.0319076514
                  INT       -0.0319076514     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000799
                  INT       -0.0000000799     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000005
                  INT       -0.0000000005     RAT   0.9999998630
 IT   6  charge   DNS       -0.0407173756
                  INT       -0.0407173756     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000004457
                  INT       -0.0000004457     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000365
                  INT       -0.0000000365     RAT   1.0000000003
 IT   7  charge   DNS       -0.0225174608
                  INT       -0.0225174608     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000010794
                  INT       -0.0000010794     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000046
                  INT       -0.0000000046     RAT   0.9999999985
 IT   8  charge   DNS       -0.0011950177
                  INT       -0.0011950177     RAT   1.0000000000
 IT   8  spin     DNS        0.0000008176
                  INT        0.0000008176     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000226
                  INT       -0.0000000226     RAT   1.0000000015

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000005453
 <SCF>:     TOTDOSEF    33.7958544238  TOTDOSEFX   33.7958544238

 <CHRDNS>:  TOTNOS       9.0000005453  DQ           0.0000005453
 <CHRDNS>:  TOTDOS      33.7958544238  TOTDOSX     33.7958544238


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000055 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69782478


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063284 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0001  -0.0000   0.00001 -0.00000    -0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0001  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.83504461 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0002   0.0001   0.00004 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0002   0.0001   0.00004 -0.00000     0.00 v+c   -0.01
 E_band         3.48108945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063284 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0001  -0.0000   0.00001 -0.00000    -0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0001  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.83504460 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0002   0.0001   0.00004 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0002   0.0001   0.00004 -0.00000     0.00 v+c   -0.01
 E_band         3.48108944 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202363 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642129261008     
 <SCF>:   QEL    21.913900513968290     
 <SCF>:   QEL    23.006917808984564     
 <SCF>:   QEL    24.087539564351498     
 <SCF>:   QEL    12.991642130212325     
 <SCF>:   QEL    21.913900521995537     
 <SCF>:   QEL    23.006917785898477     
 <SCF>:   QEL    24.087539545328312     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610   0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692   0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610   0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754  -0.00000    2  -0.00000   0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.1506D-06     B =  2.6948D-07
     rms-error for type  2:  V =  1.1727D-06     B =  4.7012D-07
     rms-error for type  3:  V =  5.7524D-07     B =  5.0587D-07
     rms-error for type  4:  V =  7.0911D-07     B =  2.6821D-06
     rms-error for type  5:  V =  1.1322D-06     B =  2.6948D-07
     rms-error for type  6:  V =  1.3406D-06     B =  4.7012D-07
     rms-error for type  7:  V =  7.2930D-07     B =  5.0587D-07
     rms-error for type  8:  V =  8.3490D-07     B =  2.6821D-06
     iter.  68     average:  V =  1.3406D-06     B =  2.6821D-06

     execution time for last iteration        11.106 sec


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


 *******************************************************************************
  68 ERR 0.134E-05 0.268E-05 EF  0.69782 -0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758092     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636473     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703800
          Ti     2  22   2  p  3/2     -31.280804     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043846     2     2    core     -
          V      3  23   2  s  1/2     -42.999471     2     4    core     -
          V      3  23   2  p  1/2     -36.123792
          V      3  23   2  p  3/2     -35.603501     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212018     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056871     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745133
          Cr     4  24   2  p  3/2     -40.111537     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758092     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636473     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703800
          Ti     6  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043846     2     2    core     -
          V      7  23   2  s  1/2     -42.999471     2     4    core     -
          V      7  23   2  p  1/2     -36.123792
          V      7  23   2  p  3/2     -35.603501     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212018     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056871     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745133
          Cr     8  24   2  p  3/2     -40.111537     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752109      -345273.302    -0.997
   1   1s1/2  1/2  -1   1    -109.39752107       345273.302     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809250       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75809247        23343.664     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893411        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893410        -1181.817    -0.333
   1   2p1/2 -1/2   1   6      -4.00127182        -6007.822     0.333
   1   2p3/2  1/2  -2   2      -3.96893409         1181.815     0.333
   1   2p1/2  1/2   1   2      -4.00127182         6007.824    -0.333
   1   2p3/2  3/2  -2   1      -3.96893408         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647307     -1761354.664    -0.992
   2   1s1/2  1/2  -1   1    -355.63647307      1761354.664     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14805782      -154129.307    -0.999
   2   2s1/2  1/2  -1   1     -38.14805780       154129.308     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080451       -25846.185    -0.998
   2   2p3/2 -1/2  -2   1     -31.28080450        -8615.395    -0.333
   2   2p1/2 -1/2   1   4     -31.70379968       -45067.599     0.332
   2   2p3/2  1/2  -2   1     -31.28080450         8615.395     0.333
   2   2p1/2  1/2   1   1     -31.70379968        45067.599    -0.332
   2   2p3/2  3/2  -2   1     -31.28080449        25846.185     0.998
                                                      0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243592       -21239.021    -1.000
   2   3s1/2  1/2  -1   2      -3.38243588        21239.021     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64954465        -2970.485    -1.000
   2   3p3/2 -1/2  -2   2      -1.64954463         -990.162    -0.333
   2   3p1/2 -1/2   1   4      -1.69772581        -5194.136     0.333
   2   3p3/2  1/2  -2   2      -1.64954462          990.162     0.333
   2   3p1/2  1/2   1   2      -1.69772582         5194.136    -0.333
   2   3p3/2  3/2  -2   2      -1.64954461         2970.485     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: -0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384607     -2023733.461    -0.991
   3   1s1/2  1/2  -1   1    -392.04384607      2023733.461     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947162      -180157.986    -0.998
   3   2s1/2  1/2  -1   2     -42.99947130       180157.988     0.998
                                                      0.002    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350075       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350066       -10092.018    -0.333
   3   2p1/2 -1/2   1   5     -36.12379153       -53013.368     0.332
   3   2p3/2  1/2  -2   2     -35.60350058        10092.010     0.333
   3   2p1/2  1/2   1   2     -36.12379161        53013.376    -0.332
   3   2p3/2  3/2  -2   1     -35.60350050        30276.041     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94436927       -25400.883    -1.000
   3   3s1/2  1/2  -1   2      -3.94436843        25400.883     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02615751        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615724        -1200.802    -0.333
   3   3p1/2 -1/2   1   5      -2.08765148        -6327.437     0.333
   3   3p3/2  1/2  -2   2      -2.02615697         1200.775     0.333
   3   3p1/2  1/2   1   2      -2.08765175         6327.464    -0.333
   3   3p3/2  3/2  -2   2      -2.02615670         3602.365     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          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    -430.21201828     -2312160.891    -0.990
   4   1s1/2  1/2  -1   1    -430.21201828      2312160.891     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05687049      -209109.774    -0.998
   4   2s1/2  1/2  -1   2     -48.05687219       209109.764     0.998
                                                     -0.010     0.000

   4   2p3/2 -3/2  -2   9     -40.11153600       -35186.694    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153644       -11728.877    -0.333
   4   2p1/2 -1/2   1   5     -40.74513298       -61883.401     0.332
   4   2p3/2  1/2  -2   2     -40.11153688        11728.919     0.333
   4   2p1/2  1/2   1   2     -40.74513255        61883.361    -0.332
   4   2p3/2  3/2  -2   2     -40.11153733        35186.693     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566904       -29946.291    -1.000
   4   3s1/2  1/2  -1   2      -4.49567299        29946.296     1.000
                                                      0.005    -0.000

   4   3p3/2 -3/2  -2  14      -2.38833312        -4286.126    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833439        -1428.649    -0.333
   4   3p1/2 -1/2   1   5      -2.46508174        -7565.283     0.333
   4   3p3/2  1/2  -2   2      -2.38833567         1428.769     0.333
   4   3p1/2  1/2   1   2      -2.46508046         7565.161    -0.333
   4   3p3/2  3/2  -2   2      -2.38833694         4286.127     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          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    -109.39752109      -345273.302    -0.997
   5   1s1/2  1/2  -1   1    -109.39752107       345273.302     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809250       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75809247        23343.664     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893411        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893410        -1181.817    -0.333
   5   2p1/2 -1/2   1   6      -4.00127182        -6007.822     0.333
   5   2p3/2  1/2  -2   2      -3.96893409         1181.815     0.333
   5   2p1/2  1/2   1   2      -4.00127183         6007.824    -0.333
   5   2p3/2  3/2  -2   1      -3.96893408         3545.448     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    -355.63647307     -1761354.664    -0.992
   6   1s1/2  1/2  -1   1    -355.63647308      1761354.664     0.992
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   8     -38.14805782      -154129.307    -0.999
   6   2s1/2  1/2  -1   1     -38.14805780       154129.308     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080451       -25846.185    -0.998
   6   2p3/2 -1/2  -2   1     -31.28080450        -8615.395    -0.333
   6   2p1/2 -1/2   1   4     -31.70379968       -45067.599     0.332
   6   2p3/2  1/2  -2   1     -31.28080450         8615.395     0.333
   6   2p1/2  1/2   1   1     -31.70379968        45067.599    -0.332
   6   2p3/2  3/2  -2   1     -31.28080449        25846.185     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243592       -21239.021    -1.000
   6   3s1/2  1/2  -1   2      -3.38243588        21239.021     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.64954465        -2970.485    -1.000
   6   3p3/2 -1/2  -2   2      -1.64954464         -990.162    -0.333
   6   3p1/2 -1/2   1   4      -1.69772581        -5194.136     0.333
   6   3p3/2  1/2  -2   2      -1.64954462          990.162     0.333
   6   3p1/2  1/2   1   2      -1.69772582         5194.136    -0.333
   6   3p3/2  3/2  -2   2      -1.64954461         2970.485     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: -0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384607     -2023733.461    -0.991
   7   1s1/2  1/2  -1   1    -392.04384607      2023733.461     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947162      -180157.986    -0.998
   7   2s1/2  1/2  -1   2     -42.99947130       180157.988     0.998
                                                      0.002    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350075       -30276.041    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350066       -10092.018    -0.333
   7   2p1/2 -1/2   1   5     -36.12379152       -53013.368     0.332
   7   2p3/2  1/2  -2   2     -35.60350058        10092.010     0.333
   7   2p1/2  1/2   1   2     -36.12379161        53013.376    -0.332
   7   2p3/2  3/2  -2   1     -35.60350049        30276.041     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94436927       -25400.883    -1.000
   7   3s1/2  1/2  -1   2      -3.94436843        25400.883     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02615751        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615724        -1200.802    -0.333
   7   3p1/2 -1/2   1   5      -2.08765147        -6327.437     0.333
   7   3p3/2  1/2  -2   2      -2.02615697         1200.775     0.333
   7   3p1/2  1/2   1   2      -2.08765175         6327.464    -0.333
   7   3p3/2  3/2  -2   2      -2.02615669         3602.365     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    -430.21201828     -2312160.891    -0.990
   8   1s1/2  1/2  -1   1    -430.21201828      2312160.891     0.990
                                                     -0.000     0.000

   8   2s1/2 -1/2  -1   7     -48.05687049      -209109.774    -0.998
   8   2s1/2  1/2  -1   2     -48.05687219       209109.764     0.998
                                                     -0.010     0.000

   8   2p3/2 -3/2  -2   9     -40.11153600       -35186.694    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153644       -11728.877    -0.333
   8   2p1/2 -1/2   1   5     -40.74513298       -61883.401     0.332
   8   2p3/2  1/2  -2   2     -40.11153688        11728.919     0.333
   8   2p1/2  1/2   1   2     -40.74513255        61883.361    -0.332
   8   2p3/2  3/2  -2   2     -40.11153732        35186.693     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566904       -29946.291    -1.000
   8   3s1/2  1/2  -1   2      -4.49567299        29946.296     1.000
                                                      0.005    -0.000

   8   3p3/2 -3/2  -2  14      -2.38833312        -4286.126    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833439        -1428.649    -0.333
   8   3p1/2 -1/2   1   5      -2.46508174        -7565.283     0.333
   8   3p3/2  1/2  -2   2      -2.38833567         1428.769     0.333
   8   3p1/2  1/2   1   2      -2.46508046         7565.161    -0.333
   8   3p3/2  3/2  -2   2      -2.38833694         4286.127     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000000


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319076519
                  INT       -0.0319076519     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000425
                  INT       -0.0000000425     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407173740
                  INT       -0.0407173740     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001574
                  INT       -0.0000001574     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000242
                  INT       -0.0000000242     RAT   0.9999999996
 IT   3  charge   DNS       -0.0225174569
                  INT       -0.0225174569     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000005604
                  INT       -0.0000005604     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000000038
                  INT       -0.0000000038     RAT   0.9999999990
 IT   4  charge   DNS       -0.0011950165
                  INT       -0.0011950165     RAT   1.0000000000
 IT   4  spin     DNS        0.0000004313
                  INT        0.0000004313     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000127
                  INT       -0.0000000127     RAT   1.0000000028
 IT   5  charge   DNS       -0.0319076519
                  INT       -0.0319076519     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000425
                  INT       -0.0000000425     RAT   1.0000000001
 IT   6  charge   DNS       -0.0407173736
                  INT       -0.0407173736     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000001574
                  INT       -0.0000001574     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000242
                  INT       -0.0000000242     RAT   1.0000000012
 IT   7  charge   DNS       -0.0225174580
                  INT       -0.0225174580     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000005604
                  INT       -0.0000005604     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000038
                  INT       -0.0000000038     RAT   0.9999999979
 IT   8  charge   DNS       -0.0011950171
                  INT       -0.0011950171     RAT   1.0000000000
 IT   8  spin     DNS        0.0000004311
                  INT        0.0000004311     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000127
                  INT       -0.0000000127     RAT   1.0000000026

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000008790
 <SCF>:     TOTDOSEF    33.7958515729  TOTDOSEFX   33.7958515729

 <CHRDNS>:  TOTNOS       9.0000008790  DQ           0.0000008790
 <CHRDNS>:  TOTDOS      33.7958515729  TOTDOSX     33.7958515729


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000088 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69782475


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   14.8599   2.5961   -0.0000  -0.0000   0.00000 -0.00000    -0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0001  -0.0000   0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728024 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.83504451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0001   0.0000   0.00002 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0001   0.0000   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.48108935 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   14.8599   2.5961   -0.0000  -0.0000   0.00000 -0.00000    -0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0001  -0.0000   0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.83504448 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0001   0.0000   0.00002 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0001   0.0000   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.48108934 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202342 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642095768942     
 <SCF>:   QEL    21.913900437450131     
 <SCF>:   QEL    23.006917865256849     
 <SCF>:   QEL    24.087539620742895     
 <SCF>:   QEL    12.991642097139021     
 <SCF>:   QEL    21.913900450065952     
 <SCF>:   QEL    23.006917822234907     
 <SCF>:   QEL    24.087539611341306     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836   0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610   0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692   0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836   0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610   0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692   0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.2488D-06     B =  3.0894D-07
     rms-error for type  2:  V =  5.0005D-07     B =  1.2003D-06
     rms-error for type  3:  V =  9.2901D-07     B =  4.5923D-07
     rms-error for type  4:  V =  4.6432D-07     B =  1.2212D-06
     rms-error for type  5:  V =  1.2006D-06     B =  3.0895D-07
     rms-error for type  6:  V =  6.6154D-07     B =  1.2003D-06
     rms-error for type  7:  V =  5.6920D-07     B =  4.5922D-07
     rms-error for type  8:  V =  4.5657D-07     B =  1.2212D-06
     iter.  69     average:  V =  1.2488D-06     B =  1.2212D-06

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  69 ERR 0.125E-05 0.122E-05 EF  0.69782 -0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758092     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636473     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703800
          Ti     2  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043846     2     2    core     -
          V      3  23   2  s  1/2     -42.999472     2     4    core     -
          V      3  23   2  p  1/2     -36.123792
          V      3  23   2  p  3/2     -35.603501     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212019     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056871     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745133
          Cr     4  24   2  p  3/2     -40.111537     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758092     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636473     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703800
          Ti     6  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043846     2     2    core     -
          V      7  23   2  s  1/2     -42.999472     2     4    core     -
          V      7  23   2  p  1/2     -36.123792
          V      7  23   2  p  3/2     -35.603501     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212019     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056871     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745133
          Cr     8  24   2  p  3/2     -40.111537     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752110      -345273.302    -0.997
   1   1s1/2  1/2  -1   1    -109.39752108       345273.302     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809249       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75809247        23343.664     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893411        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893410        -1181.817    -0.333
   1   2p1/2 -1/2   1   6      -4.00127181        -6007.822     0.333
   1   2p3/2  1/2  -2   2      -3.96893409         1181.815     0.333
   1   2p1/2  1/2   1   2      -4.00127182         6007.824    -0.333
   1   2p3/2  3/2  -2   1      -3.96893408         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647322     -1761354.664    -0.992
   2   1s1/2  1/2  -1   1    -355.63647322      1761354.664     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14805788      -154129.308    -0.999
   2   2s1/2  1/2  -1   1     -38.14805786       154129.308     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080458       -25846.185    -0.998
   2   2p3/2 -1/2  -2   1     -31.28080457        -8615.395    -0.333
   2   2p1/2 -1/2   1   4     -31.70379975       -45067.599     0.332
   2   2p3/2  1/2  -2   1     -31.28080457         8615.395     0.333
   2   2p1/2  1/2   1   1     -31.70379975        45067.599    -0.332
   2   2p3/2  3/2  -2   1     -31.28080456        25846.185     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38243594       -21239.021    -1.000
   2   3s1/2  1/2  -1   2      -3.38243588        21239.021     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64954466        -2970.485    -1.000
   2   3p3/2 -1/2  -2   2      -1.64954464         -990.162    -0.333
   2   3p1/2 -1/2   1   4      -1.69772581        -5194.136     0.333
   2   3p3/2  1/2  -2   2      -1.64954462          990.162     0.333
   2   3p1/2  1/2   1   2      -1.69772583         5194.136    -0.333
   2   3p3/2  3/2  -2   2      -1.64954461         2970.485     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: -0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384621     -2023733.461    -0.991
   3   1s1/2  1/2  -1   1    -392.04384621      2023733.461     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947168      -180157.987    -0.998
   3   2s1/2  1/2  -1   2     -42.99947136       180157.988     0.998
                                                      0.002    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350081       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350073       -10092.018    -0.333
   3   2p1/2 -1/2   1   5     -36.12379159       -53013.368     0.332
   3   2p3/2  1/2  -2   2     -35.60350065        10092.010     0.333
   3   2p1/2  1/2   1   2     -36.12379168        53013.376    -0.332
   3   2p3/2  3/2  -2   1     -35.60350056        30276.041     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94436927       -25400.883    -1.000
   3   3s1/2  1/2  -1   2      -3.94436844        25400.883     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02615751        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615724        -1200.802    -0.333
   3   3p1/2 -1/2   1   5      -2.08765148        -6327.438     0.333
   3   3p3/2  1/2  -2   2      -2.02615697         1200.775     0.333
   3   3p1/2  1/2   1   2      -2.08765175         6327.464    -0.333
   3   3p3/2  3/2  -2   2      -2.02615670         3602.365     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          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    -430.21201855     -2312160.891    -0.990
   4   1s1/2  1/2  -1   1    -430.21201856      2312160.891     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05687060      -209109.774    -0.998
   4   2s1/2  1/2  -1   2     -48.05687230       209109.765     0.998
                                                     -0.010     0.000

   4   2p3/2 -3/2  -2   9     -40.11153613       -35186.695    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153657       -11728.877    -0.333
   4   2p1/2 -1/2   1   5     -40.74513311       -61883.401     0.332
   4   2p3/2  1/2  -2   2     -40.11153701        11728.918     0.333
   4   2p1/2  1/2   1   2     -40.74513268        61883.361    -0.332
   4   2p3/2  3/2  -2   2     -40.11153745        35186.693     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566905       -29946.292    -1.000
   4   3s1/2  1/2  -1   2      -4.49567299        29946.296     1.000
                                                      0.005    -0.000

   4   3p3/2 -3/2  -2  14      -2.38833313        -4286.126    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833440        -1428.649    -0.333
   4   3p1/2 -1/2   1   5      -2.46508174        -7565.282     0.333
   4   3p3/2  1/2  -2   2      -2.38833567         1428.769     0.333
   4   3p1/2  1/2   1   2      -2.46508046         7565.161    -0.333
   4   3p3/2  3/2  -2   2      -2.38833694         4286.127     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          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    -109.39752110      -345273.302    -0.997
   5   1s1/2  1/2  -1   1    -109.39752108       345273.302     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809249       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75809247        23343.664     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893411        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893410        -1181.817    -0.333
   5   2p1/2 -1/2   1   6      -4.00127181        -6007.822     0.333
   5   2p3/2  1/2  -2   2      -3.96893409         1181.815     0.333
   5   2p1/2  1/2   1   2      -4.00127182         6007.824    -0.333
   5   2p3/2  3/2  -2   1      -3.96893408         3545.448     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    -355.63647322     -1761354.664    -0.992
   6   1s1/2  1/2  -1   1    -355.63647322      1761354.664     0.992
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   8     -38.14805788      -154129.308    -0.999
   6   2s1/2  1/2  -1   1     -38.14805786       154129.308     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080458       -25846.185    -0.998
   6   2p3/2 -1/2  -2   1     -31.28080457        -8615.395    -0.333
   6   2p1/2 -1/2   1   4     -31.70379975       -45067.599     0.332
   6   2p3/2  1/2  -2   1     -31.28080457         8615.395     0.333
   6   2p1/2  1/2   1   1     -31.70379975        45067.599    -0.332
   6   2p3/2  3/2  -2   1     -31.28080456        25846.185     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38243594       -21239.021    -1.000
   6   3s1/2  1/2  -1   2      -3.38243588        21239.021     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.64954466        -2970.485    -1.000
   6   3p3/2 -1/2  -2   2      -1.64954464         -990.162    -0.333
   6   3p1/2 -1/2   1   4      -1.69772581        -5194.136     0.333
   6   3p3/2  1/2  -2   2      -1.64954462          990.162     0.333
   6   3p1/2  1/2   1   2      -1.69772583         5194.136    -0.333
   6   3p3/2  3/2  -2   2      -1.64954460         2970.485     1.000
                                                     -0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384621     -2023733.461    -0.991
   7   1s1/2  1/2  -1   1    -392.04384621      2023733.461     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947168      -180157.987    -0.998
   7   2s1/2  1/2  -1   2     -42.99947136       180157.988     0.998
                                                      0.002    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350081       -30276.041    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350073       -10092.018    -0.333
   7   2p1/2 -1/2   1   5     -36.12379160       -53013.368     0.332
   7   2p3/2  1/2  -2   2     -35.60350065        10092.010     0.333
   7   2p1/2  1/2   1   2     -36.12379168        53013.376    -0.332
   7   2p3/2  3/2  -2   1     -35.60350056        30276.041     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94436927       -25400.883    -1.000
   7   3s1/2  1/2  -1   2      -3.94436844        25400.883     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02615751        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615724        -1200.802    -0.333
   7   3p1/2 -1/2   1   5      -2.08765148        -6327.438     0.333
   7   3p3/2  1/2  -2   2      -2.02615697         1200.775     0.333
   7   3p1/2  1/2   1   2      -2.08765175         6327.464    -0.333
   7   3p3/2  3/2  -2   2      -2.02615670         3602.365     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    -430.21201855     -2312160.891    -0.990
   8   1s1/2  1/2  -1   1    -430.21201856      2312160.891     0.990
                                                     -0.000     0.000

   8   2s1/2 -1/2  -1   7     -48.05687061      -209109.774    -0.998
   8   2s1/2  1/2  -1   2     -48.05687230       209109.765     0.998
                                                     -0.010     0.000

   8   2p3/2 -3/2  -2   9     -40.11153613       -35186.695    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153657       -11728.877    -0.333
   8   2p1/2 -1/2   1   5     -40.74513311       -61883.401     0.332
   8   2p3/2  1/2  -2   2     -40.11153701        11728.918     0.333
   8   2p1/2  1/2   1   2     -40.74513268        61883.361    -0.332
   8   2p3/2  3/2  -2   2     -40.11153745        35186.693     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566905       -29946.292    -1.000
   8   3s1/2  1/2  -1   2      -4.49567299        29946.296     1.000
                                                      0.005    -0.000

   8   3p3/2 -3/2  -2  14      -2.38833313        -4286.126    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833440        -1428.649    -0.333
   8   3p1/2 -1/2   1   5      -2.46508174        -7565.282     0.333
   8   3p3/2  1/2  -2   2      -2.38833567         1428.769     0.333
   8   3p1/2  1/2   1   2      -2.46508046         7565.161    -0.333
   8   3p3/2  3/2  -2   2      -2.38833694         4286.127     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000000


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319076499
                  INT       -0.0319076499     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000425
                  INT       -0.0000000425     RAT   0.9999999997
 IT   2  charge   DNS       -0.0407173863
                  INT       -0.0407173863     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001612
                  INT       -0.0000001612     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000240
                  INT       -0.0000000240     RAT   1.0000000007
 IT   3  charge   DNS       -0.0225174647
                  INT       -0.0225174647     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000005583
                  INT       -0.0000005583     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000000040
                  INT       -0.0000000040     RAT   1.0000000015
 IT   4  charge   DNS       -0.0011950135
                  INT       -0.0011950135     RAT   1.0000000000
 IT   4  spin     DNS        0.0000004301
                  INT        0.0000004301     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000127
                  INT       -0.0000000127     RAT   1.0000000005
 IT   5  charge   DNS       -0.0319076499
                  INT       -0.0319076499     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000425
                  INT       -0.0000000425     RAT   1.0000000002
 IT   6  charge   DNS       -0.0407173865
                  INT       -0.0407173865     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000001612
                  INT       -0.0000001612     RAT   1.0000000001
 IT   6  orbital  DNS       -0.0000000240
                  INT       -0.0000000240     RAT   1.0000000006
 IT   7  charge   DNS       -0.0225174642
                  INT       -0.0225174642     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000005583
                  INT       -0.0000005583     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000040
                  INT       -0.0000000040     RAT   1.0000000059
 IT   8  charge   DNS       -0.0011950131
                  INT       -0.0011950131     RAT   1.0000000000
 IT   8  spin     DNS        0.0000004299
                  INT        0.0000004299     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000127
                  INT       -0.0000000127     RAT   1.0000000004

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999995
 <SCF>:     TOTDOSEF    33.7958597951  TOTDOSEFX   33.7958597951

 <CHRDNS>:  TOTNOS       8.9999999995  DQ          -0.0000000005
 <CHRDNS>:  TOTDOS      33.7958597951  TOTDOSX     33.7958597951


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000000 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69782475


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   14.8599   2.5961   -0.0000  -0.0000   0.00000 -0.00000    -0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0001  -0.0000   0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.83504449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0001   0.0000   0.00002 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0001   0.0000   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.48108934 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   14.8599   2.5961   -0.0000  -0.0000   0.00000 -0.00000    -0.00 cor    0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0001  -0.0000   0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.83504450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.01
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0001   0.0000   0.00002 -0.00000    -0.00 cor   -0.01
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0001   0.0000   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.48108935 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202343 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642097473058     
 <SCF>:   QEL    21.913900451914881     
 <SCF>:   QEL    23.006917838535443     
 <SCF>:   QEL    24.087539601618616     
 <SCF>:   QEL    12.991642097182401     
 <SCF>:   QEL    21.913900446806174     
 <SCF>:   QEL    23.006917853794750     
 <SCF>:   QEL    24.087539612674696     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1  -0.00000   0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1  -0.00000   0.00000
       3   721  23  23.00692   0.00692   0.00000    1  -0.00000   0.00000
       4   721  24  24.08754   0.08754   0.00000    1  -0.00000   0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2   0.00000  -0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2   0.00000  -0.00000
       7   721  23  23.00692   0.00692   0.00000    2   0.00000  -0.00000
       8   721  24  24.08754   0.08754  -0.00000    2   0.00000  -0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.1526D-06     B =  2.9659D-07
     rms-error for type  2:  V =  6.0805D-07     B =  1.1273D-06
     rms-error for type  3:  V =  6.8220D-07     B =  4.3671D-07
     rms-error for type  4:  V =  4.7340D-07     B =  1.2317D-06
     rms-error for type  5:  V =  1.1757D-06     B =  2.9659D-07
     rms-error for type  6:  V =  5.2686D-07     B =  1.1273D-06
     rms-error for type  7:  V =  7.9534D-07     B =  4.3671D-07
     rms-error for type  8:  V =  4.4755D-07     B =  1.2316D-06
     iter.  70     average:  V =  1.1757D-06     B =  1.2317D-06

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  70 ERR 0.118E-05 0.123E-05 EF  0.69782  0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758092     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636473     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703800
          Ti     2  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043846     2     2    core     -
          V      3  23   2  s  1/2     -42.999472     2     4    core     -
          V      3  23   2  p  1/2     -36.123792
          V      3  23   2  p  3/2     -35.603501     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212019     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056871     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745133
          Cr     4  24   2  p  3/2     -40.111537     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758092     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636473     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703800
          Ti     6  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043846     2     2    core     -
          V      7  23   2  s  1/2     -42.999472     2     4    core     -
          V      7  23   2  p  1/2     -36.123792
          V      7  23   2  p  3/2     -35.603501     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212019     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056871     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745133
          Cr     8  24   2  p  3/2     -40.111537     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752106      -345273.301    -0.997
   1   1s1/2  1/2  -1   1    -109.39752104       345273.302     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809250       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75809248        23343.664     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893411        -3545.448    -1.000
   1   2p3/2 -1/2  -2   3      -3.96893410        -1181.817    -0.333
   1   2p1/2 -1/2   1   6      -4.00127182        -6007.822     0.333
   1   2p3/2  1/2  -2   2      -3.96893409         1181.815     0.333
   1   2p1/2  1/2   1   2      -4.00127183         6007.824    -0.333
   1   2p3/2  3/2  -2   1      -3.96893408         3545.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      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    -355.63647332     -1761354.664    -0.992
   2   1s1/2  1/2  -1   1    -355.63647332      1761354.664     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14805791      -154129.308    -0.999
   2   2s1/2  1/2  -1   1     -38.14805789       154129.308     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080461       -25846.185    -0.998
   2   2p3/2 -1/2  -2   1     -31.28080461        -8615.395    -0.333
   2   2p1/2 -1/2   1   4     -31.70379979       -45067.599     0.332
   2   2p3/2  1/2  -2   1     -31.28080461         8615.395     0.333
   2   2p1/2  1/2   1   1     -31.70379979        45067.599    -0.332
   2   2p3/2  3/2  -2   1     -31.28080460        25846.185     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243592       -21239.021    -1.000
   2   3s1/2  1/2  -1   2      -3.38243590        21239.021     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64954465        -2970.485    -1.000
   2   3p3/2 -1/2  -2   1      -1.64954464         -990.162    -0.333
   2   3p1/2 -1/2   1   4      -1.69772582        -5194.136     0.333
   2   3p3/2  1/2  -2   1      -1.64954463          990.162     0.333
   2   3p1/2  1/2   1   1      -1.69772583         5194.136    -0.333
   2   3p3/2  3/2  -2   1      -1.64954462         2970.485     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: -0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384630     -2023733.461    -0.991
   3   1s1/2  1/2  -1   1    -392.04384630      2023733.461     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947168      -180157.987    -0.998
   3   2s1/2  1/2  -1   1     -42.99947139       180157.988     0.998
                                                      0.002    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350083       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350075       -10092.017    -0.333
   3   2p1/2 -1/2   1   5     -36.12379162       -53013.369     0.332
   3   2p3/2  1/2  -2   2     -35.60350068        10092.010     0.333
   3   2p1/2  1/2   1   2     -36.12379170        53013.376    -0.332
   3   2p3/2  3/2  -2   1     -35.60350060        30276.041     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94436923       -25400.883    -1.000
   3   3s1/2  1/2  -1   2      -3.94436849        25400.883     1.000
                                                     -0.000     0.000

   3   3p3/2 -3/2  -2  14      -2.02615747        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615723        -1200.800    -0.333
   3   3p1/2 -1/2   1   5      -2.08765150        -6327.439     0.333
   3   3p3/2  1/2  -2   2      -2.02615699         1200.776     0.333
   3   3p1/2  1/2   1   2      -2.08765174         6327.463    -0.333
   3   3p3/2  3/2  -2   2      -2.02615675         3602.365     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          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    -430.21201872     -2312160.892    -0.990
   4   1s1/2  1/2  -1   1    -430.21201873      2312160.891     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05687071      -209109.774    -0.998
   4   2s1/2  1/2  -1   2     -48.05687226       209109.765     0.998
                                                     -0.009     0.000

   4   2p3/2 -3/2  -2   9     -40.11153623       -35186.694    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153663       -11728.879    -0.333
   4   2p1/2 -1/2   1   5     -40.74513314       -61883.399     0.332
   4   2p3/2  1/2  -2   2     -40.11153704        11728.917     0.333
   4   2p1/2  1/2   1   2     -40.74513275        61883.363    -0.332
   4   2p3/2  3/2  -2   2     -40.11153744        35186.693     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566922       -29946.292    -1.000
   4   3s1/2  1/2  -1   2      -4.49567283        29946.296     1.000
                                                      0.004    -0.000

   4   3p3/2 -3/2  -2  14      -2.38833329        -4286.126    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833445        -1428.654    -0.333
   4   3p1/2 -1/2   1   5      -2.46508169        -7565.277     0.333
   4   3p3/2  1/2  -2   2      -2.38833562         1428.764     0.333
   4   3p1/2  1/2   1   2      -2.46508052         7565.167    -0.333
   4   3p3/2  3/2  -2   2      -2.38833678         4286.127     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          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    -109.39752106      -345273.301    -0.997
   5   1s1/2  1/2  -1   1    -109.39752104       345273.302     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809250       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75809248        23343.664     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893411        -3545.448    -1.000
   5   2p3/2 -1/2  -2   3      -3.96893410        -1181.817    -0.333
   5   2p1/2 -1/2   1   6      -4.00127182        -6007.822     0.333
   5   2p3/2  1/2  -2   2      -3.96893409         1181.815     0.333
   5   2p1/2  1/2   1   2      -4.00127183         6007.824    -0.333
   5   2p3/2  3/2  -2   1      -3.96893408         3545.448     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    -355.63647332     -1761354.664    -0.992
   6   1s1/2  1/2  -1   1    -355.63647332      1761354.664     0.992
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   8     -38.14805791      -154129.308    -0.999
   6   2s1/2  1/2  -1   1     -38.14805790       154129.308     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080461       -25846.185    -0.998
   6   2p3/2 -1/2  -2   1     -31.28080461        -8615.395    -0.333
   6   2p1/2 -1/2   1   4     -31.70379979       -45067.599     0.332
   6   2p3/2  1/2  -2   1     -31.28080461         8615.395     0.333
   6   2p1/2  1/2   1   1     -31.70379979        45067.599    -0.332
   6   2p3/2  3/2  -2   1     -31.28080461        25846.185     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243593       -21239.021    -1.000
   6   3s1/2  1/2  -1   2      -3.38243590        21239.021     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.64954465        -2970.485    -1.000
   6   3p3/2 -1/2  -2   1      -1.64954464         -990.162    -0.333
   6   3p1/2 -1/2   1   4      -1.69772582        -5194.136     0.333
   6   3p3/2  1/2  -2   1      -1.64954463          990.162     0.333
   6   3p1/2  1/2   1   1      -1.69772583         5194.136    -0.333
   6   3p3/2  3/2  -2   1      -1.64954462         2970.485     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: -0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384630     -2023733.461    -0.991
   7   1s1/2  1/2  -1   1    -392.04384630      2023733.461     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947168      -180157.987    -0.998
   7   2s1/2  1/2  -1   1     -42.99947139       180157.988     0.998
                                                      0.002    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350082       -30276.041    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350075       -10092.017    -0.333
   7   2p1/2 -1/2   1   5     -36.12379162       -53013.369     0.332
   7   2p3/2  1/2  -2   2     -35.60350068        10092.010     0.333
   7   2p1/2  1/2   1   2     -36.12379170        53013.376    -0.332
   7   2p3/2  3/2  -2   1     -35.60350060        30276.041     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94436922       -25400.883    -1.000
   7   3s1/2  1/2  -1   2      -3.94436849        25400.883     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.02615747        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615723        -1200.800    -0.333
   7   3p1/2 -1/2   1   5      -2.08765149        -6327.439     0.333
   7   3p3/2  1/2  -2   2      -2.02615699         1200.776     0.333
   7   3p1/2  1/2   1   2      -2.08765174         6327.463    -0.333
   7   3p3/2  3/2  -2   2      -2.02615675         3602.365     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    -430.21201872     -2312160.892    -0.990
   8   1s1/2  1/2  -1   1    -430.21201873      2312160.891     0.990
                                                     -0.000     0.000

   8   2s1/2 -1/2  -1   7     -48.05687071      -209109.774    -0.998
   8   2s1/2  1/2  -1   2     -48.05687226       209109.765     0.998
                                                     -0.009     0.000

   8   2p3/2 -3/2  -2   9     -40.11153623       -35186.694    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153663       -11728.879    -0.333
   8   2p1/2 -1/2   1   5     -40.74513314       -61883.399     0.332
   8   2p3/2  1/2  -2   2     -40.11153704        11728.917     0.333
   8   2p1/2  1/2   1   2     -40.74513275        61883.363    -0.332
   8   2p3/2  3/2  -2   2     -40.11153744        35186.693     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566922       -29946.292    -1.000
   8   3s1/2  1/2  -1   2      -4.49567283        29946.296     1.000
                                                      0.004    -0.000

   8   3p3/2 -3/2  -2  14      -2.38833329        -4286.126    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833445        -1428.654    -0.333
   8   3p1/2 -1/2   1   5      -2.46508169        -7565.277     0.333
   8   3p3/2  1/2  -2   2      -2.38833562         1428.764     0.333
   8   3p1/2  1/2   1   2      -2.46508052         7565.167    -0.333
   8   3p3/2  3/2  -2   2      -2.38833678         4286.127     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000000


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319076499
                  INT       -0.0319076499     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000388
                  INT       -0.0000000388     RAT   0.9999999994
 IT   2  charge   DNS       -0.0407173872
                  INT       -0.0407173872     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001398
                  INT       -0.0000001398     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000224
                  INT       -0.0000000224     RAT   1.0000000006
 IT   3  charge   DNS       -0.0225174643
                  INT       -0.0225174643     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000005060
                  INT       -0.0000005060     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000000039
                  INT       -0.0000000039     RAT   1.0000000016
 IT   4  charge   DNS       -0.0011950131
                  INT       -0.0011950131     RAT   1.0000000000
 IT   4  spin     DNS        0.0000003910
                  INT        0.0000003910     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000117
                  INT       -0.0000000117     RAT   1.0000000026
 IT   5  charge   DNS       -0.0319076499
                  INT       -0.0319076499     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000388
                  INT       -0.0000000388     RAT   1.0000000007
 IT   6  charge   DNS       -0.0407173869
                  INT       -0.0407173869     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000001398
                  INT       -0.0000001398     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000224
                  INT       -0.0000000224     RAT   1.0000000002
 IT   7  charge   DNS       -0.0225174650
                  INT       -0.0225174650     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000005061
                  INT       -0.0000005061     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000039
                  INT       -0.0000000039     RAT   1.0000000060
 IT   8  charge   DNS       -0.0011950135
                  INT       -0.0011950135     RAT   1.0000000000
 IT   8  spin     DNS        0.0000003908
                  INT        0.0000003908     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000117
                  INT       -0.0000000117     RAT   1.0000000150

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999817
 <SCF>:     TOTDOSEF    33.7958598877  TOTDOSEFX   33.7958598877

 <CHRDNS>:  TOTNOS       8.9999999817  DQ          -0.0000000183
 <CHRDNS>:  TOTDOS      33.7958598877  TOTDOSX     33.7958598877


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000002 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69782475


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0000  -0.0000   0.00000 -0.00000    -0.00 cor   -0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0001  -0.0000   0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728024 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.83504451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.00
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0001   0.0000   0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0001   0.0000   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.48108935 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6960   0.6912   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0000  -0.0000   0.00000 -0.00000    -0.00 cor   -0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0001  -0.0000   0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.83504449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.00
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0001   0.0000   0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0001   0.0000   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.48108935 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202343 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642094421739     
 <SCF>:   QEL    21.913900437993355     
 <SCF>:   QEL    23.006917861111695     
 <SCF>:   QEL    24.087539619062913     
 <SCF>:   QEL    12.991642095312720     
 <SCF>:   QEL    21.913900446633114     
 <SCF>:   QEL    23.006917831032499     
 <SCF>:   QEL    24.087539614431964     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692   0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754  -0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692  -0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  1.0798D-06     B =  2.7891D-07
     rms-error for type  2:  V =  3.9733D-07     B =  1.1342D-06
     rms-error for type  3:  V =  8.5162D-07     B =  4.3552D-07
     rms-error for type  4:  V =  4.0405D-07     B =  1.1139D-06
     rms-error for type  5:  V =  1.0469D-06     B =  2.7891D-07
     rms-error for type  6:  V =  4.9102D-07     B =  1.1342D-06
     rms-error for type  7:  V =  5.8526D-07     B =  4.3552D-07
     rms-error for type  8:  V =  3.9608D-07     B =  1.1139D-06
     iter.  71     average:  V =  1.0798D-06     B =  1.1342D-06

     execution time for last iteration        11.116 sec


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


 *******************************************************************************
  71 ERR 0.108E-05 0.113E-05 EF  0.69782  0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.650

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.397521     2     2    core     -
          Al     1  13   2  s  1/2      -6.758092     2     4    core     -
          Al     1  13   2  p  1/2      -4.001272
          Al     1  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636474     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703800
          Ti     2  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     2  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.697726
          Ti     2  22   3  p  3/2      -1.649545     6    18    core     -

          V      3  23   1  s  1/2    -392.043847     2     2    core     -
          V      3  23   2  s  1/2     -42.999472     2     4    core     -
          V      3  23   2  p  1/2     -36.123792
          V      3  23   2  p  3/2     -35.603501     6    10    core     -
          V      3  23   3  s  1/2      -3.944369     2    12    core     -
          V      3  23   3  p  1/2      -2.087652
          V      3  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212020     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745133
          Cr     4  24   2  p  3/2     -40.111537     6    10    core     -
          Cr     4  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.465081
          Cr     4  24   3  p  3/2      -2.388335     6    18    core     -

          Al     5  13   1  s  1/2    -109.397521     2     2    core     -
          Al     5  13   2  s  1/2      -6.758092     2     4    core     -
          Al     5  13   2  p  1/2      -4.001272
          Al     5  13   2  p  3/2      -3.968934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636474     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148058     2     4    core     -
          Ti     6  22   2  p  1/2     -31.703800
          Ti     6  22   2  p  3/2     -31.280805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382436     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697726
          Ti     6  22   3  p  3/2      -1.649545     6    18    core     -

          V      7  23   1  s  1/2    -392.043847     2     2    core     -
          V      7  23   2  s  1/2     -42.999472     2     4    core     -
          V      7  23   2  p  1/2     -36.123792
          V      7  23   2  p  3/2     -35.603501     6    10    core     -
          V      7  23   3  s  1/2      -3.944369     2    12    core     -
          V      7  23   3  p  1/2      -2.087652
          V      7  23   3  p  3/2      -2.026157     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212020     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056872     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745133
          Cr     8  24   2  p  3/2     -40.111537     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495671     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465081
          Cr     8  24   3  p  3/2      -2.388335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39752096      -345273.301    -0.997
   1   1s1/2  1/2  -1   1    -109.39752095       345273.301     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809250       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75809248        23343.664     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893411        -3545.448    -1.000
   1   2p3/2 -1/2  -2   1      -3.96893410        -1181.816    -0.333
   1   2p1/2 -1/2   1   4      -4.00127182        -6007.823     0.333
   1   2p3/2  1/2  -2   1      -3.96893409         1181.816     0.333
   1   2p1/2  1/2   1   1      -4.00127183         6007.823    -0.333
   1   2p3/2  3/2  -2   1      -3.96893409         3545.448     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000010

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63647395     -1761354.665    -0.992
   2   1s1/2  1/2  -1   1    -355.63647395      1761354.665     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14805812      -154129.309    -0.999
   2   2s1/2  1/2  -1   1     -38.14805812       154129.309     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.28080487       -25846.185    -0.998
   2   2p3/2 -1/2  -2   1     -31.28080488        -8615.395    -0.333
   2   2p1/2 -1/2   1   4     -31.70380006       -45067.599     0.332
   2   2p3/2  1/2  -2   1     -31.28080488         8615.395     0.333
   2   2p1/2  1/2   1   1     -31.70380006        45067.599    -0.332
   2   2p3/2  3/2  -2   1     -31.28080488        25846.185     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243593       -21239.021    -1.000
   2   3s1/2  1/2  -1   1      -3.38243593        21239.021     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64954465        -2970.485    -1.000
   2   3p3/2 -1/2  -2   1      -1.64954465         -990.162    -0.333
   2   3p1/2 -1/2   1   4      -1.69772584        -5194.136     0.333
   2   3p3/2  1/2  -2   1      -1.64954465          990.162     0.333
   2   3p1/2  1/2   1   1      -1.69772584         5194.136    -0.333
   2   3p3/2  3/2  -2   1      -1.64954465         2970.485     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: -0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04384694     -2023733.461    -0.991
   3   1s1/2  1/2  -1   1    -392.04384694      2023733.461     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947186      -180157.988    -0.998
   3   2s1/2  1/2  -1   1     -42.99947166       180157.989     0.998
                                                      0.001    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350106       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.60350101       -10092.016    -0.333
   3   2p1/2 -1/2   1   5     -36.12379191       -53013.370     0.332
   3   2p3/2  1/2  -2   2     -35.60350096        10092.011     0.333
   3   2p1/2  1/2   1   2     -36.12379196        53013.375    -0.332
   3   2p3/2  3/2  -2   1     -35.60350091        30276.041     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94436913       -25400.883    -1.000
   3   3s1/2  1/2  -1   2      -3.94436861        25400.883     1.000
                                                     -0.000     0.000

   3   3p3/2 -3/2  -2  14      -2.02615737        -3602.365    -1.000
   3   3p3/2 -1/2  -2   3      -2.02615720        -1200.797    -0.333
   3   3p1/2 -1/2   1   5      -2.08765154        -6327.443     0.333
   3   3p3/2  1/2  -2   2      -2.02615704         1200.780     0.333
   3   3p1/2  1/2   1   2      -2.08765171         6327.459    -0.333
   3   3p3/2  3/2  -2   2      -2.02615687         3602.365     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          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    -430.21201997     -2312160.893    -0.990
   4   1s1/2  1/2  -1   1    -430.21201998      2312160.893     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05687131      -209109.774    -0.998
   4   2s1/2  1/2  -1   2     -48.05687247       209109.768     0.998
                                                     -0.006     0.000

   4   2p3/2 -3/2  -2   9     -40.11153688       -35186.695    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153718       -11728.884    -0.333
   4   2p1/2 -1/2   1   5     -40.74513360       -61883.395     0.332
   4   2p3/2  1/2  -2   2     -40.11153749        11728.912     0.333
   4   2p1/2  1/2   1   2     -40.74513330        61883.368    -0.332
   4   2p3/2  3/2  -2   1     -40.11153779        35186.694     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49566970       -29946.293    -1.000
   4   3s1/2  1/2  -1   2      -4.49567238        29946.296     1.000
                                                      0.003    -0.000

   4   3p3/2 -3/2  -2  14      -2.38833375        -4286.126    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833462        -1428.668    -0.333
   4   3p1/2 -1/2   1   5      -2.46508156        -7565.263     0.333
   4   3p3/2  1/2  -2   2      -2.38833549         1428.750     0.333
   4   3p1/2  1/2   1   2      -2.46508069         7565.181    -0.333
   4   3p3/2  3/2  -2   2      -2.38833635         4286.126     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (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    -109.39752096      -345273.301    -0.997
   5   1s1/2  1/2  -1   1    -109.39752095       345273.301     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809250       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75809248        23343.664     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893411        -3545.448    -1.000
   5   2p3/2 -1/2  -2   1      -3.96893410        -1181.816    -0.333
   5   2p1/2 -1/2   1   4      -4.00127182        -6007.823     0.333
   5   2p3/2  1/2  -2   1      -3.96893409         1181.816     0.333
   5   2p1/2  1/2   1   1      -4.00127183         6007.823    -0.333
   5   2p3/2  3/2  -2   1      -3.96893409         3545.448     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:  0.00000010

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63647395     -1761354.665    -0.992
   6   1s1/2  1/2  -1   1    -355.63647395      1761354.665     0.992
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   8     -38.14805812      -154129.309    -0.999
   6   2s1/2  1/2  -1   1     -38.14805812       154129.309     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28080488       -25846.185    -0.998
   6   2p3/2 -1/2  -2   1     -31.28080488        -8615.395    -0.333
   6   2p1/2 -1/2   1   4     -31.70380006       -45067.599     0.332
   6   2p3/2  1/2  -2   1     -31.28080488         8615.395     0.333
   6   2p1/2  1/2   1   1     -31.70380006        45067.599    -0.332
   6   2p3/2  3/2  -2   1     -31.28080488        25846.185     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243593       -21239.021    -1.000
   6   3s1/2  1/2  -1   1      -3.38243593        21239.021     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.64954465        -2970.485    -1.000
   6   3p3/2 -1/2  -2   1      -1.64954465         -990.162    -0.333
   6   3p1/2 -1/2   1   4      -1.69772584        -5194.136     0.333
   6   3p3/2  1/2  -2   1      -1.64954465          990.162     0.333
   6   3p1/2  1/2   1   1      -1.69772584         5194.136    -0.333
   6   3p3/2  3/2  -2   1      -1.64954465         2970.485     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: -0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384694     -2023733.461    -0.991
   7   1s1/2  1/2  -1   1    -392.04384694      2023733.461     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947186      -180157.988    -0.998
   7   2s1/2  1/2  -1   1     -42.99947166       180157.989     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350106       -30276.041    -0.998
   7   2p3/2 -1/2  -2   3     -35.60350101       -10092.016    -0.333
   7   2p1/2 -1/2   1   5     -36.12379191       -53013.370     0.332
   7   2p3/2  1/2  -2   2     -35.60350096        10092.011     0.333
   7   2p1/2  1/2   1   2     -36.12379196        53013.375    -0.332
   7   2p3/2  3/2  -2   1     -35.60350091        30276.041     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94436913       -25400.883    -1.000
   7   3s1/2  1/2  -1   2      -3.94436861        25400.883     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.02615737        -3602.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.02615720        -1200.797    -0.333
   7   3p1/2 -1/2   1   5      -2.08765154        -6327.443     0.333
   7   3p3/2  1/2  -2   2      -2.02615703         1200.780     0.333
   7   3p1/2  1/2   1   2      -2.08765171         6327.459    -0.333
   7   3p3/2  3/2  -2   2      -2.02615687         3602.365     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    -430.21201997     -2312160.893    -0.990
   8   1s1/2  1/2  -1   1    -430.21201998      2312160.893     0.990
                                                     -0.000     0.000

   8   2s1/2 -1/2  -1   7     -48.05687131      -209109.774    -0.998
   8   2s1/2  1/2  -1   2     -48.05687247       209109.768     0.998
                                                     -0.006     0.000

   8   2p3/2 -3/2  -2   9     -40.11153688       -35186.695    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153718       -11728.884    -0.333
   8   2p1/2 -1/2   1   5     -40.74513360       -61883.395     0.332
   8   2p3/2  1/2  -2   2     -40.11153749        11728.912     0.333
   8   2p1/2  1/2   1   2     -40.74513330        61883.368    -0.332
   8   2p3/2  3/2  -2   1     -40.11153779        35186.694     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49566970       -29946.293    -1.000
   8   3s1/2  1/2  -1   2      -4.49567238        29946.296     1.000
                                                      0.003    -0.000

   8   3p3/2 -3/2  -2  14      -2.38833375        -4286.126    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833462        -1428.668    -0.333
   8   3p1/2 -1/2   1   5      -2.46508156        -7565.263     0.333
   8   3p3/2  1/2  -2   2      -2.38833549         1428.750     0.333
   8   3p1/2  1/2   1   2      -2.46508069         7565.181    -0.333
   8   3p3/2  3/2  -2   2      -2.38833635         4286.126     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.004
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000000


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319076498
                  INT       -0.0319076498     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000287
                  INT       -0.0000000287     RAT   1.0000000000
 IT   2  charge   DNS       -0.0407173888
                  INT       -0.0407173888     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000979
                  INT       -0.0000000979     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000000170
                  INT       -0.0000000170     RAT   0.9999999989
 IT   3  charge   DNS       -0.0225174652
                  INT       -0.0225174652     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000003688
                  INT       -0.0000003688     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000000034
                  INT       -0.0000000034     RAT   0.9999999970
 IT   4  charge   DNS       -0.0011950134
                  INT       -0.0011950134     RAT   1.0000000000
 IT   4  spin     DNS        0.0000002869
                  INT        0.0000002869     RAT   1.0000000002
 IT   4  orbital  DNS       -0.0000000089
                  INT       -0.0000000089     RAT   0.9999999979
 IT   5  charge   DNS       -0.0319076498
                  INT       -0.0319076498     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000287
                  INT       -0.0000000287     RAT   1.0000000013
 IT   6  charge   DNS       -0.0407173886
                  INT       -0.0407173886     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000000978
                  INT       -0.0000000978     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000170
                  INT       -0.0000000170     RAT   0.9999999987
 IT   7  charge   DNS       -0.0225174657
                  INT       -0.0225174657     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000003688
                  INT       -0.0000003688     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000034
                  INT       -0.0000000034     RAT   0.9999999946
 IT   8  charge   DNS       -0.0011950137
                  INT       -0.0011950137     RAT   1.0000000000
 IT   8  spin     DNS        0.0000002868
                  INT        0.0000002868     RAT   0.9999999999
 IT   8  orbital  DNS       -0.0000000089
                  INT       -0.0000000089     RAT   1.0000000025

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998892
 <SCF>:     TOTDOSEF    33.7958608391  TOTDOSEFX   33.7958608391

 <CHRDNS>:  TOTNOS       8.9999998892  DQ          -0.0000001108
 <CHRDNS>:  TOTDOS      33.7958608391  TOTDOSX     33.7958608391


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

 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    0.69782475


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.6960   0.6912   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0000  -0.0000   0.00000 -0.00000    -0.00 cor   -0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0000  -0.0000   0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728026 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.83504452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.00
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0001   0.0000   0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0001   0.0000   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.48108936 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2035   1.0477    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7483   1.5396   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8490   0.3437   -0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3858   0.0607   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1865   2.9916   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28063277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5593   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.6960   0.6912   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   14.8599   2.5961   -0.0000  -0.0000   0.00000 -0.00000    -0.00 cor   -0.00
  f    0.4144   0.0673   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.2028   3.9139   -0.0000  -0.0000   0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.18728027 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   0.6010   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5615   0.7541   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.5613   3.5877   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3978   0.0641   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7500   5.0069   -0.0000  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.83504451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6317   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.00
  p    2.5277   0.7902   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.3106   4.6044   -0.0001   0.0000   0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3822   0.0612   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.4524   6.0875   -0.0001   0.0000   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.48108936 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7959   9.0000             0.0000           -0.00000
 E_band         4.89202345 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991642095261241     
 <SCF>:   QEL    21.913900444781326     
 <SCF>:   QEL    23.006917850432202     
 <SCF>:   QEL    24.087539618494851     
 <SCF>:   QEL    12.991642095629272     
 <SCF>:   QEL    21.913900450673452     
 <SCF>:   QEL    23.006917829898509     
 <SCF>:   QEL    24.087539614829161     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99164  -0.00836  -0.00000    1   0.00000  -0.00000
       2   721  22  21.91390  -0.08610  -0.00000    1   0.00000  -0.00000
       3   721  23  23.00692   0.00692  -0.00000    1   0.00000  -0.00000
       4   721  24  24.08754   0.08754   0.00000    1   0.00000  -0.00000
       5   721  13  12.99164  -0.00836  -0.00000    2  -0.00000   0.00000
       6   721  22  21.91390  -0.08610  -0.00000    2  -0.00000   0.00000
       7   721  23  23.00692   0.00692   0.00000    2  -0.00000   0.00000
       8   721  24  24.08754   0.08754   0.00000    2  -0.00000   0.00000

     total energy       -3090.29809729

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750627
 *******************************************************************************

     rms-error for type  1:  V =  6.5100D-07     B =  1.9419D-07
     rms-error for type  2:  V =  2.0453D-07     B =  8.8925D-07
     rms-error for type  3:  V =  5.5560D-07     B =  3.2211D-07
     rms-error for type  4:  V =  2.5331D-07     B =  7.5993D-07
     rms-error for type  5:  V =  6.2808D-07     B =  1.9419D-07
     rms-error for type  6:  V =  2.4752D-07     B =  8.8925D-07
     rms-error for type  7:  V =  3.7112D-07     B =  3.2211D-07
     rms-error for type  8:  V =  2.4869D-07     B =  7.5991D-07
     iter.  72     average:  V =  6.5100D-07     B =  8.8925D-07

     execution time for last iteration        11.110 sec


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


 *******************************************************************************
  72 ERR 0.651E-06 0.889E-06 EF  0.69782  0.00000 D  33.796 M   0.0000  -0.0000
     ETOT      -3090.29809729    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        843.908 sec
                         WALL       844.328 sec

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

          program stopped regularly via STOP_REGULAR

