 

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


          programm execution  on    02/12/2025    at   11:17:41

          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  2.50494620331878  2.84828133218336
                    2  2.52744723700683  2.87386642224381


 *******************************************************************************
                                 <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   2.46507   2.50495    721   2.84828   0.020641981
           2    714   2.48700   2.52745    721   2.87387   0.020654401

          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 2.8483  1   4                     1    1   1
                                               1 Al     3 0.35
                                               2 Ti     4 0.16
                                               3 V      5 0.23
                                               4 Cr     6 0.26
     2   4   2     0    0    0 2.8739  1   4                     2    1   2
                                               5 Al     3 0.15
                                               6 Ti     4 0.34
                                               7 V      5 0.27
                                               8 Cr     6 0.24
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.5049  2.8483   1  0.350   1
     2  Ti_1    4   4  18   1   2.5049  2.8483   1  0.161   1
     3  V_1     4   5  18   1   2.5049  2.8483   1  0.229   1
     4  Cr_1    4   6  18   1   2.5049  2.8483   1  0.261   1
     5  Al_2    4   3  10   2   2.5274  2.8739   1  0.150   2
     6  Ti_2    4   4  18   2   2.5274  2.8739   1  0.339   2
     7  V_2     4   5  18   2   2.5274  2.8739   1  0.271   2
     8  Cr_2    4   6  18   2   2.5274  2.8739   1  0.239   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_eta0.4.pot
  


 *******************************************************************************
                            parameters for SCF-cycle
 *******************************************************************************
          pot-file  :  AlTiVCr_eta0.4.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     :     -0.0881     -0.0399      0.0000
     type  2 Ti_1     :      0.1731      0.2213      0.0000
     type  3 V_1      :      0.0767      0.1249      0.0000
     type  4 Cr_1     :     -0.2381     -0.1899      0.6000
     type  5 Al_2     :     -0.1466     -0.0984      0.0000
     type  6 Ti_2     :      0.1143      0.1626      0.0000
     type  7 V_2      :      0.0171      0.0653      0.0000
     type  8 Cr_2     :     -0.2939     -0.2457      0.6000
     sum              :     -0.0965     -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  13.03985   0.03985   0.00000    1  -0.00070   0.00049
       2   721  22  21.77870  -0.22130  -0.00000    1  -0.00070   0.00049
       3   721  23  22.87510  -0.12490   0.00000    1  -0.00070   0.00049
       4   721  24  24.18990   0.18990   0.00000    1  -0.00070   0.00049
       5   721  13  13.09835   0.09835   0.00000    2   0.00070  -0.00049
       6   721  22  21.83743  -0.16257   0.00000    2   0.00070  -0.00049
       7   721  23  22.93470  -0.06530   0.00000    2   0.00070  -0.00049
       8   721  24  24.24568   0.24568   0.00000    2   0.00070  -0.00049

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


 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.722495
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.683

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.269319     2     2    core     -
          Al     1  13   2  s  1/2      -6.624486     2     4    core     -
          Al     1  13   2  p  1/2      -3.869644
          Al     1  13   2  p  3/2      -3.837365     6    10    core     -

          Ti     2  22   1  s  1/2    -355.690915     2     2    core     -
          Ti     2  22   2  s  1/2     -38.184833     2     4    core     -
          Ti     2  22   2  p  1/2     -31.742340
          Ti     2  22   2  p  3/2     -31.319255     6    10    core     -
          Ti     2  22   3  s  1/2      -3.445933     2    12    core     -
          Ti     2  22   3  p  1/2      -1.764701
          Ti     2  22   3  p  3/2      -1.716897     6    18    core     -

          V      3  23   1  s  1/2    -392.041065     2     2    core     -
          V      3  23   2  s  1/2     -42.976912     2     4    core     -
          V      3  23   2  p  1/2     -36.103027
          V      3  23   2  p  3/2     -35.582645     6    10    core     -
          V      3  23   3  s  1/2      -3.965821     2    12    core     -
          V      3  23   3  p  1/2      -2.114322
          V      3  23   3  p  3/2      -2.053526     6    18    core     -

          Cr     4  24   1  s  1/2    -429.782752     2     2    core     -
          Cr     4  24   2  s  1/2     -47.570366     2     4    core     -
          Cr     4  24   2  p  1/2     -40.264213
          Cr     4  24   2  p  3/2     -39.630240     6    10    core     -
          Cr     4  24   3  s  1/2      -4.094625     2    12    core     -
          Cr     4  24   3  p  1/2      -2.078742
          Cr     4  24   3  p  3/2      -2.004172     6    18    core     -

          Al     5  13   1  s  1/2    -109.236846     2     2    core     -
          Al     5  13   2  s  1/2      -6.591436     2     4    core     -
          Al     5  13   2  p  1/2      -3.836600
          Al     5  13   2  p  3/2      -3.804315     6    10    core     -

          Ti     6  22   1  s  1/2    -355.658607     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152356     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709897
          Ti     6  22   2  p  3/2     -31.286809     6    10    core     -
          Ti     6  22   3  s  1/2      -3.412108     2    12    core     -
          Ti     6  22   3  p  1/2      -1.730741
          Ti     6  22   3  p  3/2      -1.682922     6    18    core     -

          V      7  23   1  s  1/2    -392.008172     2     2    core     -
          V      7  23   2  s  1/2     -42.943871     2     4    core     -
          V      7  23   2  p  1/2     -36.070017
          V      7  23   2  p  3/2     -35.549632     6    10    core     -
          V      7  23   3  s  1/2      -3.931574     2    12    core     -
          V      7  23   3  p  1/2      -2.079915
          V      7  23   3  p  3/2      -2.019100     6    18    core     -

          Cr     8  24   1  s  1/2    -429.752493     2     2    core     -
          Cr     8  24   2  s  1/2     -47.539978     2     4    core     -
          Cr     8  24   2  p  1/2     -40.233852
          Cr     8  24   2  p  3/2     -39.599877     6    10    core     -
          Cr     8  24   3  s  1/2      -4.063162     2    12    core     -
          Cr     8  24   3  p  1/2      -2.047104
          Cr     8  24   3  p  3/2      -1.972510     6    18    core     -



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



 *******************************************************************************
          Fermi energy fixed by <SCFINITPOT>
          EFERMI =   0.746085 Ry    using DOS
          DOS written to file  AlTiVCr_eta0.4_SCF_SCF_SCFSTART.dos
 *******************************************************************************


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

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

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



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


     NO thermal lattice vibrations NOR spin fluctuations to deal with

     setting of parameters and array dimensions

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


  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.26931891      -345264.377    -0.997
   1   1s1/2  1/2  -1   1    -109.26931891       345264.377     0.997
                                                      0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.62448583       -23312.840    -1.000
   1   2s1/2  1/2  -1   1      -6.62448583        23312.840     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  19      -3.83736488        -3538.964    -1.000
   1   2p3/2 -1/2  -2   1      -3.83736488        -1179.655    -0.333
   1   2p1/2 -1/2   1   4      -3.86964449        -5997.088     0.333
   1   2p3/2  1/2  -2   1      -3.83736488         1179.655     0.333
   1   2p1/2  1/2   1   1      -3.86964449         5997.088    -0.333
   1   2p3/2  3/2  -2   1      -3.83736488         3538.964     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    -355.69091546     -1761376.206    -0.992
   2   1s1/2  1/2  -1   1    -355.69091546      1761376.206     0.992
                                                      0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.18483259      -154137.571    -0.999
   2   2s1/2  1/2  -1   1     -38.18483259       154137.571     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.31925474       -25850.654    -0.998
   2   2p3/2 -1/2  -2   1     -31.31925474        -8616.885    -0.333
   2   2p1/2 -1/2   1   4     -31.74233978       -45075.586     0.332
   2   2p3/2  1/2  -2   1     -31.31925474         8616.885     0.333
   2   2p1/2  1/2   1   1     -31.74233978        45075.586    -0.332
   2   2p3/2  3/2  -2   1     -31.31925474        25850.654     0.998
                                                     -0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.44593270       -21129.462    -1.000
   2   3s1/2  1/2  -1   1      -3.44593270        21129.462     1.000
                                                      0.000     0.000

   2   3p3/2 -3/2  -2  13      -1.71689691        -2947.806    -1.000
   2   3p3/2 -1/2  -2   1      -1.71689691         -982.602    -0.333
   2   3p1/2 -1/2   1   4      -1.76470118        -5155.054     0.333
   2   3p3/2  1/2  -2   1      -1.71689691          982.602     0.333
   2   3p1/2  1/2   1   1      -1.76470118         5155.054    -0.333
   2   3p3/2  3/2  -2   1      -1.71689691         2947.806     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    -392.04106537     -2023761.289    -0.991
   3   1s1/2  1/2  -1   1    -392.04106537      2023761.289     0.991
                                                     -0.000     0.000

   3   2s1/2 -1/2  -1   7     -42.97691206      -180159.129    -0.998
   3   2s1/2  1/2  -1   1     -42.97691206       180159.129     0.998
                                                     -0.000    -0.000

   3   2p3/2 -3/2  -2   9     -35.58264490       -30280.141    -0.998
   3   2p3/2 -1/2  -2   1     -35.58264490       -10093.380    -0.333
   3   2p1/2 -1/2   1   4     -36.10302747       -53020.897     0.332
   3   2p3/2  1/2  -2   1     -35.58264490        10093.380     0.333
   3   2p1/2  1/2   1   1     -36.10302747        53020.897    -0.332
   3   2p3/2  3/2  -2   1     -35.58264490        30280.141     0.998
                                                     -0.000     0.000

   3   3s1/2 -1/2  -1  10      -3.96582078       -25216.347    -1.000
   3   3s1/2  1/2  -1   1      -3.96582078        25216.347     1.000
                                                      0.000     0.000

   3   3p3/2 -3/2  -2  13      -2.05352580        -3562.216    -1.000
   3   3p3/2 -1/2  -2   1      -2.05352580        -1187.405    -0.333
   3   3p1/2 -1/2   1   4      -2.11432166        -6258.377     0.333
   3   3p3/2  1/2  -2   1      -2.05352580         1187.405     0.333
   3   3p1/2  1/2   1   1      -2.11432166         6258.377    -0.333
   3   3p3/2  3/2  -2   1      -2.05352580         3562.216     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    -429.78262113     -2312263.163    -0.990
   4   1s1/2  1/2  -1   2    -429.78288225      2312259.845     0.990
                                                     -3.318     0.000

   4   2s1/2 -1/2  -1   7     -47.56216371      -209199.680    -0.998
   4   2s1/2  1/2  -1   3     -47.57856930       209110.212     0.998
                                                    -89.468     0.000

   4   2p3/2 -3/2  -2   9     -39.62377461       -35211.613    -0.998
   4   2p3/2 -1/2  -2   4     -39.62802865       -11539.948    -0.350
   4   2p1/2 -1/2   1   5     -40.26637964       -62101.569     0.349
   4   2p3/2  1/2  -2   3     -39.63233882        11941.452     0.315
   4   2p1/2  1/2   1   3     -40.26216224        61715.424    -0.314
   4   2p3/2  3/2  -2   3     -39.63670742        35196.481     0.998
                                                      0.229     0.000

   4   3s1/2 -1/2  -1  11      -4.07520559       -29420.468    -1.000
   4   3s1/2  1/2  -1   3      -4.11404448        29455.687     1.000
                                                     35.219    -0.000

   4   3p3/2 -3/2  -2  15      -1.98528055        -4162.155    -1.000
   4   3p3/2 -1/2  -2   4      -1.99436466        -1139.786    -0.665
   4   3p1/2 -1/2   1   5      -2.08857846        -7613.542     0.665
   4   3p3/2  1/2  -2   4      -2.00569784         2405.237    -0.182
   4   3p1/2  1/2   1   4      -2.07719187         6339.889     0.182
   4   3p3/2  3/2  -2   3      -2.02306609         4170.440     1.000
                                                      0.083    -0.000

  ---------------------------------------------------------
                                                    -57.256
                                      (S)           -57.567
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00006070

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.23684605      -345264.461    -0.997
   5   1s1/2  1/2  -1   1    -109.23684605       345264.461     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.59143584       -23315.055    -1.000
   5   2s1/2  1/2  -1   1      -6.59143584        23315.055     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  19      -3.80431534        -3539.452    -1.000
   5   2p3/2 -1/2  -2   1      -3.80431534        -1179.817    -0.333
   5   2p1/2 -1/2   1   4      -3.83659980        -5997.904     0.333
   5   2p3/2  1/2  -2   1      -3.80431534         1179.817     0.333
   5   2p1/2  1/2   1   1      -3.83659980         5997.904    -0.333
   5   2p3/2  3/2  -2   1      -3.80431534         3539.452     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    -355.65860665     -1761376.268    -0.992
   6   1s1/2  1/2  -1   1    -355.65860665      1761376.268     0.992
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   8     -38.15235569      -154138.399    -0.999
   6   2s1/2  1/2  -1   1     -38.15235569       154138.399     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28680935       -25850.801    -0.998
   6   2p3/2 -1/2  -2   1     -31.28680935        -8616.934    -0.333
   6   2p1/2 -1/2   1   4     -31.70989692       -45075.835     0.332
   6   2p3/2  1/2  -2   1     -31.28680935         8616.934     0.333
   6   2p1/2  1/2   1   1     -31.70989692        45075.835    -0.332
   6   2p3/2  3/2  -2   1     -31.28680935        25850.801     0.998
                                                     -0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.41210790       -21133.722    -1.000
   6   3s1/2  1/2  -1   1      -3.41210790        21133.722     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  13      -1.68292247        -2947.907    -1.000
   6   3p3/2 -1/2  -2   1      -1.68292247         -982.636    -0.333
   6   3p1/2 -1/2   1   4      -1.73074072        -5155.325     0.333
   6   3p3/2  1/2  -2   1      -1.68292247          982.636     0.333
   6   3p1/2  1/2   1   1      -1.73074072         5155.325    -0.333
   6   3p3/2  3/2  -2   1      -1.68292247         2947.907     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.00817235     -2023761.356    -0.991
   7   1s1/2  1/2  -1   1    -392.00817235      2023761.356     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.94387111      -180159.887    -0.998
   7   2s1/2  1/2  -1   1     -42.94387111       180159.887     0.998
                                                     -0.000     0.000

   7   2p3/2 -3/2  -2   9     -35.54963189       -30280.274    -0.998
   7   2p3/2 -1/2  -2   1     -35.54963189       -10093.425    -0.333
   7   2p1/2 -1/2   1   4     -36.07001687       -53021.123     0.332
   7   2p3/2  1/2  -2   1     -35.54963189        10093.425     0.333
   7   2p1/2  1/2   1   1     -36.07001687        53021.123    -0.332
   7   2p3/2  3/2  -2   1     -35.54963189        30280.274     0.998
                                                     -0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.93157385       -25221.246    -1.000
   7   3s1/2  1/2  -1   1      -3.93157385        25221.246     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.01910006        -3562.800    -1.000
   7   3p3/2 -1/2  -2   1      -2.01910006        -1187.600    -0.333
   7   3p1/2 -1/2   1   4      -2.07991550        -6259.449     0.333
   7   3p3/2  1/2  -2   1      -2.01910006         1187.600     0.333
   7   3p1/2  1/2   1   1      -2.07991550         6259.449    -0.333
   7   3p3/2  3/2  -2   1      -2.01910006         3562.800     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    -429.75236299     -2312263.218    -0.990
   8   1s1/2  1/2  -1   2    -429.75262342      2312259.908     0.990
                                                     -3.310     0.000

   8   2s1/2 -1/2  -1   7     -47.53179773      -209200.245    -0.998
   8   2s1/2  1/2  -1   3     -47.54816048       209111.009     0.998
                                                    -89.236     0.000

   8   2p3/2 -3/2  -2   9     -39.59342861       -35211.711    -0.998
   8   2p3/2 -1/2  -2   4     -39.59767169       -11540.480    -0.350
   8   2p1/2 -1/2   1   5     -40.23601317       -62101.297     0.349
   8   2p3/2  1/2  -2   3     -39.60197059        11940.935     0.315
   8   2p1/2  1/2   1   3     -40.23180679        61716.162    -0.314
   8   2p3/2  3/2  -2   3     -39.60632762        35196.619     0.998
                                                      0.228     0.000

   8   3s1/2 -1/2  -1  11      -4.04378891       -29425.750    -1.000
   8   3s1/2  1/2  -1   3      -4.08253538        29460.817     1.000
                                                     35.067    -0.000

   8   3p3/2 -3/2  -2  15      -1.95366161        -4163.036    -1.000
   8   3p3/2 -1/2  -2   4      -1.96273226        -1140.045    -0.665
   8   3p1/2 -1/2   1   5      -2.05691106        -7615.098     0.665
   8   3p3/2  1/2  -2   4      -1.97404531         2402.254    -0.180
   8   3p1/2  1/2   1   4      -2.04554485         6344.710     0.181
   8   3p3/2  3/2  -2   3      -1.99136089         4171.293     1.000
                                                      0.077    -0.000

  ---------------------------------------------------------
                                                    -57.174
                                      (S)           -57.479
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00005662


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0393314871
                  INT       -0.0393314871     RAT   1.0000000000
 IT   1  spin     DNS        0.0000318784
                  INT        0.0000318784     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015550
                  INT        0.0000015550     RAT   1.0000000000
 IT   2  charge   DNS       -0.0163803030
                  INT       -0.0163803030     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004847153
                  INT       -0.0004847153     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000135448
                  INT        0.0000135448     RAT   1.0000000000
 IT   3  charge   DNS       -0.0153310447
                  INT       -0.0153310447     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006391992
                  INT       -0.0006391992     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000067866
                  INT        0.0000067866     RAT   1.0000000000
 IT   4  charge   DNS       -0.0762094868
                  INT       -0.0762094868     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006580055
                  INT       -0.0006580055     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000005335
                  INT       -0.0000005335     RAT   1.0000000001
 IT   5  charge   DNS       -0.0403471799
                  INT       -0.0403471799     RAT   1.0000000000
 IT   5  spin     DNS        0.0001662004
                  INT        0.0001662004     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000021609
                  INT        0.0000021609     RAT   1.0000000002
 IT   6  charge   DNS       -0.0622803971
                  INT       -0.0622803971     RAT   1.0000000000
 IT   6  spin     DNS        0.0015115353
                  INT        0.0015115353     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000263647
                  INT        0.0000263647     RAT   1.0000000000
 IT   7  charge   DNS       -0.0476340374
                  INT       -0.0476340374     RAT   1.0000000000
 IT   7  spin     DNS        0.0022262080
                  INT        0.0022262080     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000530585
                  INT        0.0000530585     RAT   1.0000000000
 IT   8  charge   DNS       -0.0746651908
                  INT       -0.0746651908     RAT   1.0000000000
 IT   8  spin     DNS       -0.0015659548
                  INT       -0.0015659548     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000153906
                  INT        0.0000153906     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.7394644177
 <SCF>:     TOTDOSEF    25.1099270438  TOTDOSEFX   25.1099270438

 <CHRDNS>:  TOTNOS       8.7394644177  DQ          -0.2605355823
 <CHRDNS>:  TOTDOS      25.1099270438  TOTDOSX     25.1099270438


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.26053558 els.
 E_F CORRECTION      0.01037580
 NEW FERMI ENERGY    0.75646127


  33 E= 0.7565 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1827   1.0289   -0.0013  -0.0010   0.00000  0.00000    -3.14 s      0.00
  p    1.5446   1.5242   -0.0209   0.0012   0.00000  0.00001    -0.01 ns    -0.00
  d    1.7280   0.3725    0.0169   0.0022  -0.00001  0.00001    -0.02 cor   -0.00
  f    0.4042   0.0696    0.0041   0.0005  -0.00006  0.00000   -0.01
 sum   3.8596   2.9953   -0.0012   0.0029  -0.00007  0.00003    -3.17 v+c   -3.17
 E_band         1.40600317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7565 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1652   0.6394   -0.0021  -0.0002   0.00000  0.00000    -1.88 s     -0.00
  p    1.6551   0.8549   -0.0196   0.0027   0.00022  0.00001    -0.01 ns    -0.00
  d    9.6396   4.8662   -0.0937  -0.0054  -0.00479  0.00008     0.02 cor   -0.00
  f    0.4661   0.0840    0.0046   0.0006  -0.00009  0.00000   -0.01
 sum  11.9261   6.4445   -0.1109  -0.0023  -0.00465  0.00009    -1.88 v+c   -1.88
 E_band         3.77359464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7565 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1663   0.6798   -0.0021  -0.0003   0.00000  0.00000    -2.46 s     -0.00
  p    1.6083   0.9162   -0.0200   0.0026   0.00019  0.00001    -0.01 ns    -0.00
  d   10.9994   5.5894   -0.0814  -0.0086  -0.00660  0.00004     0.02 cor   -0.00
  f    0.4449   0.0796    0.0044   0.0005  -0.00008  0.00000   -0.01
 sum  13.2188   7.2650   -0.0990  -0.0058  -0.00650  0.00006    -2.46 v+c   -2.46
 E_band         4.25335818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7565 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2029   0.5600   -0.0042   0.0054   0.00000 -0.00000    28.68 s    -57.57
  p    1.7930   0.6933   -0.0219   0.0110   0.00049 -0.00005    -0.18 ns     0.31
  d    7.2836   1.0155    0.6945   0.0736  -0.02386 -0.00128    -0.62 cor  -57.26
  f    0.3636   0.0665    0.0055   0.0007  -0.00006  0.00001   -0.01
 sum   9.6431   2.3353    0.6738   0.0907  -0.02343 -0.00132    27.88 v+c  -29.38
 E_band         1.36015041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7565 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4008   0.9941   -0.0053  -0.0007   0.00000  0.00000    -2.44 s      0.00
  p    1.8496   1.4365   -0.0020   0.0033   0.00021  0.00001    -0.02 ns    -0.00
  d    1.2766   0.3752    0.0140   0.0020   0.00057  0.00002    -0.02 cor   -0.00
  f    0.2439   0.0689    0.0011   0.0004   0.00018  0.00001   -0.00
 sum   3.7710   2.8747    0.0079   0.0050   0.00095  0.00004    -2.48 v+c   -2.48
 E_band         1.34298705 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7565 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3121   0.6128   -0.0020   0.0003   0.00000 -0.00000     0.51 s      0.00
  p    1.6180   0.8290    0.0145   0.0039   0.00038  0.00001    -0.02 ns    -0.00
  d   18.5527   4.1540    0.1008   0.0088   0.00215  0.00020     0.01 cor   -0.00
  f    0.2947   0.0825    0.0017   0.0004   0.00019  0.00001   -0.01
 sum  20.7775   5.6783    0.1150   0.0134   0.00272  0.00021     0.50 v+c    0.50
 E_band         3.32625161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7565 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3210   0.6502   -0.0023   0.0002   0.00000  0.00000    -0.10 s      0.00
  p    1.6243   0.8825    0.0125   0.0039   0.00038  0.00001    -0.02 ns    -0.00
  d   24.5201   4.9483   -0.0269   0.0064   0.00513  0.00040     0.09 cor   -0.00
  f    0.2796   0.0783    0.0015   0.0004   0.00018  0.00001   -0.01
 sum  26.7449   6.5594   -0.0151   0.0109   0.00569  0.00041    -0.04 v+c   -0.04
 E_band         3.89185941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7565 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3574   0.5285   -0.0017   0.0059  -0.00000 -0.00000    29.17 s    -57.48
  p    1.6263   0.6687    0.0245   0.0112   0.00038 -0.00005    -0.18 ns     0.30
  d    3.7764   0.8611    0.2843   0.0497  -0.00604 -0.00071    -0.37 cor  -57.17
  f    0.2380   0.0658    0.0023   0.0006   0.00014  0.00001   -0.01
 sum   5.9981   2.1241    0.3093   0.0674  -0.00551 -0.00076    28.61 v+c  -28.57
 E_band         1.19967324 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.1099   9.0000             0.0474           -0.00030
 E_band         5.09882905 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.995250507893330     
 <SCF>:   QEL    24.444530132414968     
 <SCF>:   QEL    25.264977753904265     
 <SCF>:   QEL    20.335311722506017     
 <SCF>:   QEL    12.874688271569996     
 <SCF>:   QEL    23.678306255897674     
 <SCF>:   QEL    24.559389178931564     
 <SCF>:   QEL    20.124108166920855     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99525  -0.00475  -0.00000    1  -0.04561   0.03195
       2   721  22  24.44453   2.44453  -0.00000    1  -0.04561   0.03195
       3   721  23  25.26498   2.26498   0.00000    1  -0.04561   0.03195
       4   721  24  20.33531  -3.66469  -0.00000    1  -0.04561   0.03195
       5   721  13  12.87469  -0.12531  -0.00000    2   0.04561  -0.03195
       6   721  22  23.67831   1.67831   0.00000    2   0.04561  -0.03195
       7   721  23  24.55939   1.55939  -0.00000    2   0.04561  -0.03195
       8   721  24  20.12411  -3.87589  -0.00000    2   0.04561  -0.03195

     total energy       -3082.75531491

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.759003
 *******************************************************************************

     rms-error for type  1:  V =  1.7555D-01     B =  3.4884D-03
     rms-error for type  2:  V =  3.1356D+01     B =  3.0825D-03
     rms-error for type  3:  V =  2.8278D+01     B =  2.9597D-03
     rms-error for type  4:  V =  4.5124D+01     B =  6.2788D-02
     rms-error for type  5:  V =  2.8136D+00     B =  4.9316D-03
     rms-error for type  6:  V =  2.1305D+01     B =  6.5310D-03
     rms-error for type  7:  V =  1.8810D+01     B =  5.8754D-03
     rms-error for type  8:  V =  5.0096D+01     B =  6.8862D-02
     iter.   1     average:  V =  5.0096D+01     B =  6.8862D-02

     execution time for last iteration        13.986 sec


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


 *******************************************************************************
   1 ERR 0.501E+02 0.689E-01 EF  0.75646  0.01038 D  25.110 M   0.0474  -0.0003
     ETOT      -3082.75531491    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.275785     2     2    core     -
          Al     1  13   2  s  1/2      -6.630116     2     4    core     -
          Al     1  13   2  p  1/2      -3.875248
          Al     1  13   2  p  3/2      -3.842962     6    10    core     -

          Ti     2  22   1  s  1/2    -355.473465     2     2    core     -
          Ti     2  22   2  s  1/2     -37.972402     2     4    core     -
          Ti     2  22   2  p  1/2     -31.528943
          Ti     2  22   2  p  3/2     -31.105935     6    10    core     -
          Ti     2  22   3  s  1/2      -3.268585     2    12    core     -
          Ti     2  22   3  p  1/2      -1.592264
          Ti     2  22   3  p  3/2      -1.545000     6    18    core     -

          V      3  23   1  s  1/2    -391.837253     2     2    core     -
          V      3  23   2  s  1/2     -42.777764     2     4    core     -
          V      3  23   2  p  1/2     -35.902925
          V      3  23   2  p  3/2     -35.382622     6    10    core     -
          V      3  23   3  s  1/2      -3.799569     2    12    core     -
          V      3  23   3  p  1/2      -1.951948
          V      3  23   3  p  3/2      -1.891676     6    18    core     -

          Cr     4  24   1  s  1/2    -430.190873     2     2    core     -
          Cr     4  24   2  s  1/2     -47.970077     2     4    core     -
          Cr     4  24   2  p  1/2     -40.666072
          Cr     4  24   2  p  3/2     -40.031907     6    10    core     -
          Cr     4  24   3  s  1/2      -4.412437     2    12    core     -
          Cr     4  24   3  p  1/2      -2.388301
          Cr     4  24   3  p  3/2      -2.312378     6    18    core     -

          Al     5  13   1  s  1/2    -109.257272     2     2    core     -
          Al     5  13   2  s  1/2      -6.610005     2     4    core     -
          Al     5  13   2  p  1/2      -3.855194
          Al     5  13   2  p  3/2      -3.822898     6    10    core     -

          Ti     6  22   1  s  1/2    -355.516872     2     2    core     -
          Ti     6  22   2  s  1/2     -38.013976     2     4    core     -
          Ti     6  22   2  p  1/2     -31.570887
          Ti     6  22   2  p  3/2     -31.147850     6    10    core     -
          Ti     6  22   3  s  1/2      -3.295707     2    12    core     -
          Ti     6  22   3  p  1/2      -1.617438
          Ti     6  22   3  p  3/2      -1.569961     6    18    core     -

          V      7  23   1  s  1/2    -391.880105     2     2    core     -
          V      7  23   2  s  1/2     -42.818697     2     4    core     -
          V      7  23   2  p  1/2     -35.944265
          V      7  23   2  p  3/2     -35.423927     6    10    core     -
          V      7  23   3  s  1/2      -3.825757     2    12    core     -
          V      7  23   3  p  1/2      -1.976426
          V      7  23   3  p  3/2      -1.915925     6    18    core     -

          Cr     8  24   1  s  1/2    -430.183371     2     2    core     -
          Cr     8  24   2  s  1/2     -47.961948     2     4    core     -
          Cr     8  24   2  p  1/2     -40.658066
          Cr     8  24   2  p  3/2     -40.023890     6    10    core     -
          Cr     8  24   3  s  1/2      -4.400543     2    12    core     -
          Cr     8  24   3  p  1/2      -2.375962
          Cr     8  24   3  p  3/2      -2.299970     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.27578569      -345265.415    -0.997
   1   1s1/2  1/2  -1   2    -109.27578503       345265.412     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.63011583       -23316.138    -1.000
   1   2s1/2  1/2  -1   2      -6.63011530        23316.137     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  19      -3.84296199        -3539.693    -1.000
   1   2p3/2 -1/2  -2   3      -3.84296183        -1179.913    -0.333
   1   2p1/2 -1/2   1   6      -3.87524817        -5998.291     0.333
   1   2p3/2  1/2  -2   6      -3.84296166         1179.883     0.333
   1   2p1/2  1/2   1   2      -3.87524834         5998.322    -0.333
   1   2p3/2  3/2  -2   2      -3.84296150         3539.693     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    -355.47346440     -1761374.110    -0.992
   2   1s1/2  1/2  -1   2    -355.47346539      1761374.104     0.992
                                                     -0.006     0.000

   2   2s1/2 -1/2  -1   8     -37.97240562      -154111.995    -0.999
   2   2s1/2  1/2  -1   2     -37.97239864       154112.037     0.999
                                                      0.042    -0.000

   2   2p3/2 -3/2  -2  10     -31.10593789       -25846.152    -0.998
   2   2p3/2 -1/2  -2   3     -31.10593621        -8615.471    -0.333
   2   2p1/2 -1/2   1   5     -31.52894220       -45067.857     0.332
   2   2p3/2  1/2  -2   2     -31.10593452         8615.299     0.333
   2   2p1/2  1/2   1   2     -31.52894385        45068.022    -0.332
   2   2p3/2  3/2  -2   2     -31.10593284        25846.160     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.26859347       -21000.907    -1.000
   2   3s1/2  1/2  -1   3      -3.26857567        21000.891     1.000
                                                     -0.017     0.000

   2   3p3/2 -3/2  -2  14      -1.54500869        -2916.538    -1.000
   2   3p3/2 -1/2  -2   3      -1.54500313         -972.468    -0.333
   2   3p1/2 -1/2   1   5      -1.59226123        -5101.495     0.333
   2   3p3/2  1/2  -2   3      -1.54499756          971.889     0.334
   2   3p1/2  1/2   1   3      -1.59226682         5102.080    -0.333
   2   3p3/2  3/2  -2   3      -1.54499200         2916.533     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.020
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.83725302     -2023759.503    -0.991
   3   1s1/2  1/2  -1   1    -391.83725357      2023759.500     0.991
                                                     -0.003     0.000

   3   2s1/2 -1/2  -1   7     -42.77777065      -180133.618    -0.998
   3   2s1/2  1/2  -1   2     -42.77775800       180133.689     0.998
                                                      0.071    -0.000

   3   2p3/2 -3/2  -2   9     -35.38262699       -30275.725    -0.998
   3   2p3/2 -1/2  -2   3     -35.38262377       -10092.067    -0.333
   3   2p1/2 -1/2   1   5     -35.90292366       -53013.238     0.332
   3   2p3/2  1/2  -2   7     -35.38262055        10091.754     0.333
   3   2p1/2  1/2   1   2     -35.90292681        53013.539    -0.332
   3   2p3/2  3/2  -2   2     -35.38261733        30275.738     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.79958441       -25091.489    -1.000
   3   3s1/2  1/2  -1   3      -3.79955441        25091.457     1.000
                                                     -0.032     0.000

   3   3p3/2 -3/2  -2  14      -1.89169037        -3532.612    -1.000
   3   3p3/2 -1/2  -2   3      -1.89168083        -1178.008    -0.333
   3   3p1/2 -1/2   1   5      -1.95194303        -6207.300     0.333
   3   3p3/2  1/2  -2   3      -1.89167130         1177.065     0.334
   3   3p1/2  1/2   1   3      -1.95195261         6208.251    -0.333
   3   3p3/2  3/2  -2   3      -1.89166177         3532.604     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19075237     -2312262.678    -0.990
   4   1s1/2  1/2  -1   2    -430.19099361      2312259.532     0.990
                                                     -3.146     0.000

   4   2s1/2 -1/2  -1   7     -47.96224835      -209261.727    -0.998
   4   2s1/2  1/2  -1   3     -47.97790713       209176.246     0.998
                                                    -85.480     0.000

   4   2p3/2 -3/2  -2   9     -40.02573796       -35221.642    -0.998
   4   2p3/2 -1/2  -2   4     -40.02979921       -11552.086    -0.350
   4   2p1/2 -1/2   1   5     -40.66813710       -62110.842     0.348
   4   2p3/2  1/2  -2   3     -40.03391157        11935.144     0.315
   4   2p1/2  1/2   1   3     -40.66411335        61742.454    -0.314
   4   2p3/2  3/2  -2   3     -40.03807705        35207.191     0.998
                                                      0.218     0.000

   4   3s1/2 -1/2  -1  10      -4.39384445       -29741.375    -1.000
   4   3s1/2  1/2  -1   3      -4.43103053        29774.297     1.000
                                                     32.922    -0.000

   4   3p3/2 -3/2  -2  13      -2.29425062        -4236.565    -1.000
   4   3p3/2 -1/2  -2   4      -2.30312340        -1161.006    -0.652
   4   3p1/2 -1/2   1   5      -2.39758163        -7743.694     0.652
   4   3p3/2  1/2  -2   4      -2.31411804         2370.032    -0.152
   4   3p1/2  1/2   1   4      -2.38653832         6527.160     0.152
   4   3p3/2  3/2  -2   3      -2.33050714         4244.125     1.000
                                                      0.052    -0.000

  ---------------------------------------------------------
                                                    -55.433
                                      (S)           -55.704
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004532

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.25727132      -345266.083    -0.997
   5   1s1/2  1/2  -1   2    -109.25727174       345266.078     0.997
                                                     -0.005     0.000

   5   2s1/2 -1/2  -1  12      -6.61000420       -23320.083    -1.000
   5   2s1/2  1/2  -1   2      -6.61000499        23320.083     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.82289791        -3540.599    -1.000
   5   2p3/2 -1/2  -2   3      -3.82289828        -1180.166    -0.333
   5   2p1/2 -1/2   1   5      -3.85519412        -5999.860     0.333
   5   2p3/2  1/2  -2   3      -3.82289865         1180.234     0.333
   5   2p1/2  1/2   1   2      -3.85519374         5999.792    -0.333
   5   2p3/2  3/2  -2   2      -3.82289902         3540.599     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    -355.51687063     -1761374.777    -0.992
   6   1s1/2  1/2  -1   2    -355.51687249      1761374.768     0.992
                                                     -0.009     0.000

   6   2s1/2 -1/2  -1   8     -38.01397209      -154122.216    -0.999
   6   2s1/2  1/2  -1   2     -38.01397981       154122.184     0.999
                                                     -0.032     0.000

   6   2p3/2 -3/2  -2  10     -31.14784621       -25847.917    -0.998
   6   2p3/2 -1/2  -2   3     -31.14784852        -8615.854    -0.333
   6   2p1/2 -1/2   1   5     -31.57088858       -45071.040     0.332
   6   2p3/2  1/2  -2   7     -31.14785082         8616.090     0.333
   6   2p1/2  1/2   1   2     -31.57088631        45070.810    -0.332
   6   2p3/2  3/2  -2   2     -31.14785312        25847.912     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.29569606       -21052.669    -1.000
   6   3s1/2  1/2  -1   3      -3.29571827        21052.672     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.56995013        -2928.106    -1.000
   6   3p3/2 -1/2  -2   3      -1.56995763         -975.646    -0.334
   6   3p1/2 -1/2   1   5      -1.61744179        -5121.997     0.334
   6   3p3/2  1/2  -2   3      -1.56996513          976.425     0.333
   6   3p1/2  1/2   1   3      -1.61743429         5121.218    -0.333
   6   3p3/2  3/2  -2   3      -1.56997263         2928.105     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: -0.00000032

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.88010454     -2023760.208    -0.991
   7   1s1/2  1/2  -1   2    -391.88010598      2023760.200     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -42.81869408      -180144.870    -0.998
   7   2s1/2  1/2  -1   2     -42.81869981       180144.846     0.998
                                                     -0.024     0.000

   7   2p3/2 -3/2  -2   9     -35.42392474       -30277.642    -0.998
   7   2p3/2 -1/2  -2   3     -35.42392645       -10092.463    -0.333
   7   2p1/2 -1/2   1   5     -35.94426552       -53016.716     0.332
   7   2p3/2  1/2  -2   2     -35.42392816        10092.630     0.333
   7   2p1/2  1/2   1   2     -35.94426383        53016.553    -0.332
   7   2p3/2  3/2  -2   2     -35.42392987        30277.638     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -3.82574889       -25146.764    -1.000
   7   3s1/2  1/2  -1   3      -3.82576436        25146.767     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -1.91591669        -3545.032    -1.000
   7   3p3/2 -1/2  -2   3      -1.91592195        -1181.418    -0.333
   7   3p1/2 -1/2   1   5      -1.97642850        -6229.361     0.333
   7   3p3/2  1/2  -2   3      -1.91592720         1181.937     0.333
   7   3p1/2  1/2   1   3      -1.97642325         6228.843    -0.333
   7   3p3/2  3/2  -2   3      -1.91593246         3545.031     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000013

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.18325131     -2312263.114    -0.990
   8   1s1/2  1/2  -1   2    -430.18349152      2312259.982     0.990
                                                     -3.132     0.000

   8   2s1/2 -1/2  -1   7     -47.95415241      -209264.654    -0.998
   8   2s1/2  1/2  -1   3     -47.96974520       209179.540     0.998
                                                    -85.114     0.000

   8   2p3/2 -3/2  -2   9     -40.01774721       -35222.157    -0.998
   8   2p3/2 -1/2  -2   4     -40.02179154       -11553.030    -0.349
   8   2p1/2 -1/2   1   5     -40.66012178       -62111.044     0.348
   8   2p3/2  1/2  -2   3     -40.02588655        11934.471     0.315
   8   2p1/2  1/2   1   3     -40.65611499        61744.210    -0.314
   8   2p3/2  3/2  -2   3     -40.03003424        35207.767     0.998
                                                      0.218     0.000

   8   3s1/2 -1/2  -1  10      -4.38202871       -29757.138    -1.000
   8   3s1/2  1/2  -1   3      -4.41905692        29789.893     1.000
                                                     32.755    -0.000

   8   3p3/2 -3/2  -2  13      -2.28191768        -4239.980    -1.000
   8   3p3/2 -1/2  -2   4      -2.29076677        -1162.061    -0.651
   8   3p1/2 -1/2   1   5      -2.38519160        -7749.607     0.651
   8   3p3/2  1/2  -2   4      -2.30172562         2365.548    -0.150
   8   3p1/2  1/2   1   4      -2.37418440         6538.647     0.150
   8   3p3/2  3/2  -2   3      -2.31802420         4247.499     1.000
                                                      0.046    -0.000

  ---------------------------------------------------------
                                                    -55.228
                                      (S)           -55.491
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004138


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360317726
                  INT       -0.0360317726     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008950867
                  INT       -0.0008950867     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055327
                  INT        0.0000055327     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311636682
                  INT       -0.0311636682     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009003396
                  INT       -0.0009003396     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002183893
                  INT       -0.0002183893     RAT   1.0000000000
 IT   3  charge   DNS       -0.0242891845
                  INT       -0.0242891845     RAT   1.0000000000
 IT   3  spin     DNS       -0.0019814298
                  INT       -0.0019814298     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001760411
                  INT       -0.0001760411     RAT   1.0000000000
 IT   4  charge   DNS        0.0046203039
                  INT        0.0046203039     RAT   1.0000000000
 IT   4  spin     DNS       -0.0032371800
                  INT       -0.0032371800     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001239467
                  INT        0.0001239467     RAT   1.0000000000
 IT   5  charge   DNS       -0.0354378485
                  INT       -0.0354378485     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006840343
                  INT       -0.0006840343     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000132038
                  INT       -0.0000132038     RAT   1.0000000000
 IT   6  charge   DNS       -0.0473332448
                  INT       -0.0473332448     RAT   1.0000000000
 IT   6  spin     DNS       -0.0036310045
                  INT       -0.0036310045     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000612940
                  INT       -0.0000612940     RAT   1.0000000000
 IT   7  charge   DNS       -0.0474239736
                  INT       -0.0474239736     RAT   1.0000000000
 IT   7  spin     DNS       -0.0048622644
                  INT       -0.0048622644     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000372653
                  INT       -0.0000372653     RAT   1.0000000000
 IT   8  charge   DNS       -0.0259489493
                  INT       -0.0259489493     RAT   1.0000000000
 IT   8  spin     DNS        0.0027963536
                  INT        0.0027963536     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003545000
                  INT       -0.0003545000     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0126419743
 <SCF>:     TOTDOSEF    27.6948273197  TOTDOSEFX   27.6948273197

 <CHRDNS>:  TOTNOS       9.0126419743  DQ           0.0126419743
 <CHRDNS>:  TOTDOS      27.6948273197  TOTDOSX     27.6948273197


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01264197 els.
 E_F CORRECTION     -0.00045647
 NEW FERMI ENERGY    0.75600480


  33 E= 0.7560 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1426   1.0373    0.0042  -0.0023  -0.00000  0.00000    -6.20 s     -0.00
  p    1.2065   1.5777   -0.0280  -0.0090   0.00106 -0.00000     0.04 ns     0.00
  d    1.6675   0.3686   -0.0064   0.0025  -0.00441 -0.00008    -0.03 cor   -0.00
  f    0.3727   0.0652   -0.0067   0.0009  -0.00106  0.00002   -0.01
 sum   3.3894   3.0488   -0.0370  -0.0080  -0.00442 -0.00006    -6.19 v+c   -6.20
 E_band         1.45228144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7560 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1529   0.5809   -0.0006  -0.0023   0.00000  0.00000   -11.24 s      0.02
  p    1.8719   0.7602   -0.1696  -0.0025   0.00148 -0.00004    -0.03 ns    -0.00
  d   14.6322   2.5752   -0.5806  -0.0115   0.02393 -0.00123    -0.20 cor    0.02
  f    0.3914   0.0743   -0.0070   0.0008  -0.00098  0.00003   -0.01
 sum  17.0484   3.9905   -0.7579  -0.0154   0.02444 -0.00125   -11.49 v+c  -11.47
 E_band         2.43139385 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7560 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1506   0.6227   -0.0001  -0.0023   0.00000  0.00000   -11.54 s      0.04
  p    1.7203   0.8264   -0.1407  -0.0035   0.00145 -0.00003    -0.00 ns    -0.00
  d   16.9462   3.0077   -0.6779  -0.0198   0.03674 -0.00094    -0.18 cor    0.04
  f    0.3785   0.0708   -0.0068   0.0008  -0.00097  0.00003   -0.01
 sum  19.1955   4.5275   -0.8256  -0.0248   0.03722 -0.00095   -11.73 v+c  -11.69
 E_band         2.77385703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7560 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1453   0.6857   -0.0002   0.0037  -0.00000 -0.00000    24.51 s    -55.70
  p    1.5682   0.9282   -0.1242   0.0057   0.00145 -0.00009    -0.18 ns     0.27
  d   14.2455   4.8451   -1.3392   0.3138   0.09724 -0.00186    -1.84 cor  -55.43
  f    0.3762   0.0693   -0.0050   0.0011  -0.00096  0.00003   -0.01
 sum  16.3353   6.5283   -1.4686   0.3243   0.09773 -0.00192    22.48 v+c  -32.95
 E_band         3.99461768 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7560 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2212   1.0105    0.0085  -0.0026  -0.00000  0.00000    -6.80 s     -0.01
  p    1.2810   1.5290   -0.0212  -0.0089   0.00074  0.00001     0.04 ns    -0.00
  d    1.8674   0.3891   -0.0739   0.0030  -0.00440 -0.00020    -0.03 cor   -0.01
  f    0.3365   0.0673   -0.0176   0.0010  -0.00108  0.00000   -0.01
 sum   3.7062   2.9959   -0.1042  -0.0074  -0.00474 -0.00019    -6.80 v+c   -6.81
 E_band         1.42097753 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7560 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1975   0.5780    0.0014  -0.0021  -0.00000  0.00000   -10.56 s     -0.04
  p    1.7130   0.7973   -0.1234  -0.0029   0.00081 -0.00001     0.01 ns     0.00
  d   12.0233   2.6685   -0.3506  -0.0287   0.01468 -0.00057    -0.03 cor   -0.04
  f    0.3774   0.0769   -0.0190   0.0011  -0.00116 -0.00000   -0.01
 sum  14.3112   4.1207   -0.4916  -0.0326   0.01432 -0.00059   -10.60 v+c  -10.63
 E_band         2.45685078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7560 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1991   0.6172    0.0021  -0.0023  -0.00000  0.00000   -11.08 s     -0.03
  p    1.6146   0.8567   -0.1045  -0.0037   0.00079 -0.00001     0.03 ns     0.00
  d   15.0503   3.1060   -0.3013  -0.0378   0.01385 -0.00034     0.03 cor   -0.03
  f    0.3618   0.0733   -0.0183   0.0010  -0.00112 -0.00000   -0.01
 sum  17.2259   4.6533   -0.4221  -0.0427   0.01352 -0.00035   -11.04 v+c  -11.07
 E_band         2.79605927 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7560 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6652    0.0021   0.0037  -0.00000 -0.00000    23.38 s    -55.49
  p    1.5390   0.9286   -0.0998   0.0056   0.00087 -0.00007    -0.15 ns     0.26
  d   18.9466   4.3708    0.1737   0.3638   0.10388 -0.00564    -3.51 cor  -55.23
  f    0.3525   0.0712   -0.0167   0.0013  -0.00108  0.00000   -0.02
 sum  21.0383   6.0358    0.0593   0.3743   0.10366 -0.00571    19.70 v+c  -35.53
 E_band         3.66619980 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.6948   9.0000             0.1394           -0.00263
 E_band         5.25740328 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.048819501390630     
 <SCF>:   QEL    21.990531716535525     
 <SCF>:   QEL    22.527518372569059     
 <SCF>:   QEL    24.528278056267123     
 <SCF>:   QEL    12.995927756649527     
 <SCF>:   QEL    22.120683942937323     
 <SCF>:   QEL    22.653295552159996     
 <SCF>:   QEL    24.035798918170553     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.04882   0.04882  -0.00000    1   0.04512  -0.03161
       2   721  22  21.99053  -0.00947   0.00000    1   0.04512  -0.03161
       3   721  23  22.52752  -0.47248   0.00000    1   0.04512  -0.03161
       4   721  24  24.52828   0.52828  -0.00000    1   0.04512  -0.03161
       5   721  13  12.99593  -0.00407   0.00000    2  -0.04512   0.03161
       6   721  22  22.12068   0.12068   0.00000    2  -0.04512   0.03161
       7   721  23  22.65330  -0.34670   0.00000    2  -0.04512   0.03161
       8   721  24  24.03580   0.03580   0.00000    2  -0.04512   0.03161

     total energy       -3090.13855117

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.768325
 *******************************************************************************

     rms-error for type  1:  V =  1.4155D-01     B =  4.3835D-03
     rms-error for type  2:  V =  3.8006D-01     B =  4.8056D-03
     rms-error for type  3:  V =  6.2742D+00     B =  6.9869D-03
     rms-error for type  4:  V =  5.1405D+00     B =  5.3280D-02
     rms-error for type  5:  V =  2.9335D-01     B =  4.2433D-03
     rms-error for type  6:  V =  2.7033D+00     B =  9.9854D-03
     rms-error for type  7:  V =  4.1145D+00     B =  1.1441D-02
     rms-error for type  8:  V =  6.0571D-01     B =  4.0143D-02
     iter.   2     average:  V =  6.2742D+00     B =  5.3280D-02

     execution time for last iteration         9.507 sec


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


 *******************************************************************************
   2 ERR 0.627E+01 0.533E-01 EF  0.75600 -0.00046 D  27.695 M   0.1394  -0.0026
     ETOT      -3090.13855117    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.552

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.280838     2     2    core     -
          Al     1  13   2  s  1/2      -6.634829     2     4    core     -
          Al     1  13   2  p  1/2      -3.879915
          Al     1  13   2  p  3/2      -3.847624     6    10    core     -

          Ti     2  22   1  s  1/2    -355.489197     2     2    core     -
          Ti     2  22   2  s  1/2     -37.987288     2     4    core     -
          Ti     2  22   2  p  1/2     -31.544014
          Ti     2  22   2  p  3/2     -31.120990     6    10    core     -
          Ti     2  22   3  s  1/2      -3.276154     2    12    core     -
          Ti     2  22   3  p  1/2      -1.599099
          Ti     2  22   3  p  3/2      -1.551750     6    18    core     -

          V      3  23   1  s  1/2    -391.910300     2     2    core     -
          V      3  23   2  s  1/2     -42.848483     2     4    core     -
          V      3  23   2  p  1/2     -35.974173
          V      3  23   2  p  3/2     -35.453824     6    10    core     -
          V      3  23   3  s  1/2      -3.850719     2    12    core     -
          V      3  23   3  p  1/2      -2.001129
          V      3  23   3  p  3/2      -1.940583     6    18    core     -

          Cr     4  24   1  s  1/2    -430.173169     2     2    core     -
          Cr     4  24   2  s  1/2     -47.955551     2     4    core     -
          Cr     4  24   2  p  1/2     -40.651192
          Cr     4  24   2  p  3/2     -40.017052     6    10    core     -
          Cr     4  24   3  s  1/2      -4.397216     2    12    core     -
          Cr     4  24   3  p  1/2      -2.372871
          Cr     4  24   3  p  3/2      -2.296919     6    18    core     -

          Al     5  13   1  s  1/2    -109.265279     2     2    core     -
          Al     5  13   2  s  1/2      -6.617054     2     4    core     -
          Al     5  13   2  p  1/2      -3.862228
          Al     5  13   2  p  3/2      -3.829925     6    10    core     -

          Ti     6  22   1  s  1/2    -355.518374     2     2    core     -
          Ti     6  22   2  s  1/2     -38.015207     2     4    core     -
          Ti     6  22   2  p  1/2     -31.572208
          Ti     6  22   2  p  3/2     -31.149162     6    10    core     -
          Ti     6  22   3  s  1/2      -3.292107     2    12    core     -
          Ti     6  22   3  p  1/2      -1.613404
          Ti     6  22   3  p  3/2      -1.565876     6    18    core     -

          V      7  23   1  s  1/2    -391.937909     2     2    core     -
          V      7  23   2  s  1/2     -42.874770     2     4    core     -
          V      7  23   2  p  1/2     -36.000758
          V      7  23   2  p  3/2     -35.480384     6    10    core     -
          V      7  23   3  s  1/2      -3.865173     2    12    core     -
          V      7  23   3  p  1/2      -2.014181
          V      7  23   3  p  3/2      -1.953448     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212241     2     2    core     -
          Cr     8  24   2  s  1/2     -47.992880     2     4    core     -
          Cr     8  24   2  p  1/2     -40.688903
          Cr     8  24   2  p  3/2     -40.054730     6    10    core     -
          Cr     8  24   3  s  1/2      -4.421562     2    12    core     -
          Cr     8  24   3  p  1/2      -2.395877
          Cr     8  24   3  p  3/2      -2.319705     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28084135      -345266.119    -0.997
   1   1s1/2  1/2  -1   2    -109.28083504       345266.126     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.63483278       -23318.413    -1.000
   1   2s1/2  1/2  -1   2      -6.63482540        23318.412     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.84762875        -3540.184    -1.000
   1   2p3/2 -1/2  -2   3      -3.84762583        -1180.330    -0.333
   1   2p1/2 -1/2   1   5      -3.87991401        -5998.858     0.333
   1   2p3/2  1/2  -2   2      -3.84762290         1179.794     0.333
   1   2p1/2  1/2   1   3      -3.87991693         5999.393    -0.333
   1   2p3/2  3/2  -2   2      -3.84761998         3540.185     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    -355.48919753     -1761374.431    -0.992
   2   1s1/2  1/2  -1   2    -355.48919640      1761374.428     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -37.98729720      -154117.615    -0.999
   2   2s1/2  1/2  -1   2     -37.98727789       154117.714     0.999
                                                      0.098    -0.000

   2   2p3/2 -3/2  -2  10     -31.12099816       -25847.082    -0.998
   2   2p3/2 -1/2  -2   3     -31.12099299        -8615.961    -0.333
   2   2p1/2 -1/2   1   5     -31.54401139       -45069.266     0.332
   2   2p3/2  1/2  -2   2     -31.12098783         8615.432     0.333
   2   2p1/2  1/2   1   2     -31.54401646        45069.777    -0.332
   2   2p3/2  3/2  -2   2     -31.12098266        25847.099     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.27618017       -21023.883    -1.000
   2   3s1/2  1/2  -1   3      -3.27612689        21023.858     1.000
                                                     -0.025     0.000

   2   3p3/2 -3/2  -2  14      -1.55177626        -2921.582    -1.000
   2   3p3/2 -1/2  -2   3      -1.55175889         -974.764    -0.332
   2   3p1/2 -1/2   1   5      -1.59909015        -5109.543     0.332
   2   3p3/2  1/2  -2   3      -1.55174152          972.958     0.334
   2   3p1/2  1/2   1   3      -1.59910756         5111.355    -0.334
   2   3p3/2  3/2  -2   3      -1.55172417         2921.575     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000035

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.91030074     -2023760.145    -0.991
   3   1s1/2  1/2  -1   2    -391.91029886      2023760.148     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.84850027      -180149.032    -0.998
   3   2s1/2  1/2  -1   2     -42.84846523       180149.214     0.998
                                                      0.183    -0.000

   3   2p3/2 -3/2  -2   9     -35.45383777       -30278.278    -0.998
   3   2p3/2 -1/2  -2   3     -35.45382841       -10093.221    -0.333
   3   2p1/2 -1/2   1   5     -35.97416795       -53017.297     0.332
   3   2p3/2  1/2  -2   3     -35.45381905        10092.308     0.333
   3   2p1/2  1/2   1   3     -35.97417713        53018.178    -0.332
   3   2p3/2  3/2  -2   2     -35.45380969        30278.309     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.85076437       -25160.122    -1.000
   3   3s1/2  1/2  -1   3      -3.85067377        25160.067     1.000
                                                     -0.055     0.000

   3   3p3/2 -3/2  -2  14      -1.94062784        -3548.201    -1.000
   3   3p3/2 -1/2  -2   3      -1.94059821        -1184.197    -0.332
   3   3p1/2 -1/2   1   5      -2.00111443        -6233.050     0.332
   3   3p3/2  1/2  -2   3      -1.94056862         1181.272     0.335
   3   3p1/2  1/2   1   3      -2.00114411         6235.988    -0.334
   3   3p3/2  3/2  -2   3      -1.94053905         3548.188     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.130
                                      (S)             0.130
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.17305544     -2312257.474    -0.990
   4   1s1/2  1/2  -1   2    -430.17328332      2312254.414     0.990
                                                     -3.060     0.000

   4   2s1/2 -1/2  -1   7     -47.94786758      -209256.369    -0.998
   4   2s1/2  1/2  -1   3     -47.96323533       209172.390     0.998
                                                    -83.979     0.000

   4   2p3/2 -3/2  -2   9     -40.01099982       -35220.270    -0.998
   4   2p3/2 -1/2  -2   4     -40.01498531       -11555.084    -0.349
   4   2p1/2 -1/2   1   5     -40.65321658       -62105.360     0.348
   4   2p3/2  1/2  -2   3     -40.01902003        11930.906     0.316
   4   2p1/2  1/2   1   3     -40.64926892        61743.950    -0.315
   4   2p3/2  3/2  -2   3     -40.02310587        35206.072     0.998
                                                      0.215     0.000

   4   3s1/2 -1/2  -1  10      -4.37896976       -29749.800    -1.000
   4   3s1/2  1/2  -1   3      -4.41546295        29782.278     1.000
                                                     32.479    -0.000

   4   3p3/2 -3/2  -2  13      -2.27913202        -4238.298    -1.000
   4   3p3/2 -1/2  -2   4      -2.28788691        -1161.976    -0.648
   4   3p1/2 -1/2   1   5      -2.38192946        -7746.142     0.648
   4   3p3/2  1/2  -2   4      -2.29871119         2346.878    -0.143
   4   3p1/2  1/2   1   4      -2.37105718         6553.832     0.143
   4   3p3/2  3/2  -2   3      -2.31470787         4245.757     1.000
                                                      0.051    -0.000

  ---------------------------------------------------------
                                                    -54.296
                                      (S)           -54.561
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004474

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.26528146      -345267.154    -0.997
   5   1s1/2  1/2  -1   2    -109.26527619       345267.158     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.61705686       -23323.404    -1.000
   5   2s1/2  1/2  -1   2      -6.61705074        23323.403     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.82992899        -3541.341    -1.000
   5   2p3/2 -1/2  -2   3      -3.82992660        -1180.667    -0.333
   5   2p1/2 -1/2   1   5      -3.86222673        -6000.849     0.333
   5   2p3/2  1/2  -2   2      -3.82992421         1180.228     0.333
   5   2p1/2  1/2   1   3      -3.86222913         6001.287    -0.333
   5   2p3/2  3/2  -2   2      -3.82992182         3541.342     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    -355.51837431     -1761374.693    -0.992
   6   1s1/2  1/2  -1   1    -355.51837375      1761374.690     0.992
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   8     -38.01521601      -154125.569    -0.999
   6   2s1/2  1/2  -1   2     -38.01519718       154125.669     0.999
                                                      0.100    -0.000

   6   2p3/2 -3/2  -2  10     -31.14916900       -25848.425    -0.998
   6   2p3/2 -1/2  -2   3     -31.14916402        -8616.399    -0.333
   6   2p1/2 -1/2   1   5     -31.57220548       -45071.551     0.332
   6   2p3/2  1/2  -2   3     -31.14915905         8615.890     0.333
   6   2p1/2  1/2   1   2     -31.57221036        45072.043    -0.332
   6   2p3/2  3/2  -2   2     -31.14915407        25848.442     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.29213514       -21067.511    -1.000
   6   3s1/2  1/2  -1   3      -3.29207881        21067.505     1.000
                                                     -0.006     0.000

   6   3p3/2 -3/2  -2  14      -1.56590381        -2931.212    -1.000
   6   3p3/2 -1/2  -2   3      -1.56588519         -978.038    -0.332
   6   3p1/2 -1/2   1   5      -1.61339452        -5125.994     0.332
   6   3p3/2  1/2  -2   3      -1.56586658          976.105     0.334
   6   3p1/2  1/2   1   3      -1.61341315         5127.929    -0.334
   6   3p3/2  3/2  -2   3      -1.56584799         2931.209     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000039

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.93790989     -2023760.461    -0.991
   7   1s1/2  1/2  -1   2    -391.93790861      2023760.463     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -42.87478732      -180157.581    -0.998
   7   2s1/2  1/2  -1   2     -42.87475236       180157.769     0.998
                                                      0.188    -0.000

   7   2p3/2 -3/2  -2   9     -35.48039765       -30279.707    -0.998
   7   2p3/2 -1/2  -2   3     -35.48038838       -10093.693    -0.333
   7   2p1/2 -1/2   1   5     -36.00075358       -53019.729     0.332
   7   2p3/2  1/2  -2   3     -35.48037912        10092.789     0.333
   7   2p1/2  1/2   1   3     -36.00076265        53020.600    -0.332
   7   2p3/2  3/2  -2   2     -35.48036985        30279.739     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.86522098       -25205.396    -1.000
   7   3s1/2  1/2  -1   3      -3.86512599        25205.357     1.000
                                                     -0.038     0.000

   7   3p3/2 -3/2  -2  14      -1.95349439        -3558.295    -1.000
   7   3p3/2 -1/2  -2   4      -1.95346312        -1187.643    -0.332
   7   3p1/2 -1/2   1   5      -2.01416560        -6250.308     0.332
   7   3p3/2  1/2  -2   3      -1.95343189         1184.558     0.335
   7   3p1/2  1/2   1   3      -2.01419690         6253.402    -0.334
   7   3p3/2  3/2  -2   3      -1.95340069         3558.285     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000029

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21212747     -2312258.190    -0.990
   8   1s1/2  1/2  -1   2    -430.21235499      2312255.133     0.990
                                                     -3.057     0.000

   8   2s1/2 -1/2  -1   7     -47.98520144      -209266.889    -0.998
   8   2s1/2  1/2  -1   3     -48.00055918       209182.956     0.998
                                                    -83.933     0.000

   8   2p3/2 -3/2  -2   9     -40.04868149       -35222.040    -0.998
   8   2p3/2 -1/2  -2   4     -40.05266428       -11555.798    -0.349
   8   2p1/2 -1/2   1   5     -40.69092608       -62108.268     0.348
   8   2p3/2  1/2  -2   3     -40.05669624        11931.361     0.316
   8   2p1/2  1/2   1   3     -40.68698113        61747.108    -0.315
   8   2p3/2  3/2  -2   3     -40.06077924        35207.852     0.998
                                                      0.214     0.000

   8   3s1/2 -1/2  -1  10      -4.40331404       -29801.332    -1.000
   8   3s1/2  1/2  -1   3      -4.43980966        29833.629     1.000
                                                     32.297    -0.000

   8   3p3/2 -3/2  -2  13      -2.30190973        -4249.957    -1.000
   8   3p3/2 -1/2  -2   4      -2.31067483        -1165.238    -0.647
   8   3p1/2 -1/2   1   5      -2.40493245        -7766.715     0.647
   8   3p3/2  1/2  -2   4      -2.32150857         2350.259    -0.141
   8   3p1/2  1/2   1   4      -2.39405116         6574.339     0.142
   8   3p3/2  3/2  -2   3      -2.33750187         4257.355     1.000
                                                      0.043    -0.000

  ---------------------------------------------------------
                                                    -54.436
                                      (S)           -54.693
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003981


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0366546780
                  INT       -0.0366546780     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007243381
                  INT       -0.0007243381     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035529
                  INT        0.0000035529     RAT   1.0000000000
 IT   2  charge   DNS       -0.0320257322
                  INT       -0.0320257322     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020756661
                  INT       -0.0020756661     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002097144
                  INT       -0.0002097144     RAT   1.0000000000
 IT   3  charge   DNS       -0.0145047666
                  INT       -0.0145047666     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042142596
                  INT       -0.0042142596     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000630331
                  INT       -0.0000630331     RAT   1.0000000000
 IT   4  charge   DNS       -0.0072357296
                  INT       -0.0072357296     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016912335
                  INT       -0.0016912335     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000152480
                  INT       -0.0000152480     RAT   1.0000000000
 IT   5  charge   DNS       -0.0359554008
                  INT       -0.0359554008     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006625378
                  INT       -0.0006625378     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000163032
                  INT       -0.0000163032     RAT   1.0000000000
 IT   6  charge   DNS       -0.0489277807
                  INT       -0.0489277807     RAT   1.0000000000
 IT   6  spin     DNS       -0.0028696829
                  INT       -0.0028696829     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001615962
                  INT       -0.0001615962     RAT   1.0000000000
 IT   7  charge   DNS       -0.0380703681
                  INT       -0.0380703681     RAT   1.0000000000
 IT   7  spin     DNS       -0.0048863961
                  INT       -0.0048863961     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001261466
                  INT       -0.0001261466     RAT   1.0000000000
 IT   8  charge   DNS       -0.0222039699
                  INT       -0.0222039699     RAT   1.0000000000
 IT   8  spin     DNS        0.0021543043
                  INT        0.0021543043     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003232548
                  INT       -0.0003232548     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2639626949
 <SCF>:     TOTDOSEF    26.4170193650  TOTDOSEFX   26.4170193650

 <CHRDNS>:  TOTNOS       9.2639626949  DQ           0.2639626949
 <CHRDNS>:  TOTDOS      26.4170193650  TOTDOSX     26.4170193650


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.26396269 els.
 E_F CORRECTION     -0.00999215
 NEW FERMI ENERGY    0.74601265


  33 E= 0.7460 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1390   1.0321    0.0041  -0.0024  -0.00000  0.00000    -6.35 s      0.01
  p    1.1243   1.5568   -0.0199  -0.0084   0.00110 -0.00000     0.04 ns     0.00
  d    1.6955   0.3591    0.0048   0.0028  -0.00583 -0.00008    -0.03 cor    0.01
  f    0.3568   0.0649   -0.0075   0.0009  -0.00142  0.00003   -0.01
 sum   3.3156   3.0130   -0.0185  -0.0070  -0.00614 -0.00005    -6.36 v+c   -6.35
 E_band         1.41920737 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7460 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.5760   -0.0003  -0.0022   0.00000  0.00000   -10.99 s      0.07
  p    1.6433   0.7460   -0.1305  -0.0014   0.00166 -0.00005    -0.05 ns    -0.00
  d   13.2617   2.4649   -0.5503  -0.0148   0.03448 -0.00135    -0.22 cor    0.07
  f    0.3744   0.0737   -0.0075   0.0009  -0.00138  0.00003   -0.01
 sum  15.4225   3.8606   -0.6886  -0.0174   0.03476 -0.00137   -11.27 v+c  -11.20
 E_band         2.31929432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7460 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1387   0.6327    0.0004  -0.0023  -0.00000  0.00000   -11.47 s      0.13
  p    1.4773   0.8395   -0.1000  -0.0028   0.00148 -0.00003    -0.01 ns    -0.00
  d   14.2380   3.5470   -0.3250  -0.0345   0.04414 -0.00064    -0.07 cor    0.13
  f    0.3681   0.0712   -0.0075   0.0009  -0.00139  0.00003   -0.01
 sum  16.2221   5.0904   -0.4322  -0.0387   0.04423 -0.00064   -11.56 v+c  -11.43
 E_band         3.08055609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7460 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1395   0.6692   -0.0001   0.0035  -0.00000 -0.00000    23.08 s    -54.56
  p    1.4268   0.8911   -0.1005   0.0064   0.00159 -0.00010    -0.19 ns     0.27
  d   15.2220   4.2421   -1.0848   0.3209   0.13404 -0.00519    -3.17 cor  -54.30
  f    0.3562   0.0682   -0.0057   0.0012  -0.00132  0.00003   -0.01
 sum  17.1445   5.8706   -1.1911   0.3320   0.13432 -0.00526    19.70 v+c  -34.60
 E_band         3.57048449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7460 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2171   1.0071    0.0076  -0.0025  -0.00000  0.00000    -6.83 s      0.00
  p    1.1562   1.5138   -0.0213  -0.0078   0.00119 -0.00002     0.03 ns     0.00
  d    1.8184   0.3771   -0.0588   0.0037  -0.00742 -0.00011    -0.04 cor    0.00
  f    0.3194   0.0652   -0.0122   0.0010  -0.00160  0.00003   -0.01
 sum   3.5112   2.9631   -0.0846  -0.0056  -0.00782 -0.00010    -6.85 v+c   -6.85
 E_band         1.39019712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7460 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1883   0.5696    0.0007  -0.0019  -0.00000  0.00000    -9.57 s      0.09
  p    1.4977   0.7771   -0.1070  -0.0013   0.00128 -0.00004    -0.04 ns    -0.00
  d   11.4304   2.4729   -0.3701  -0.0170   0.01740 -0.00116    -0.18 cor    0.09
  f    0.3554   0.0742   -0.0131   0.0011  -0.00171  0.00003   -0.01
 sum  13.4718   3.8938   -0.4895  -0.0192   0.01697 -0.00117    -9.80 v+c   -9.71
 E_band         2.29625098 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7460 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1879   0.6237    0.0015  -0.0021  -0.00000  0.00000   -10.38 s      0.15
  p    1.3813   0.8633   -0.0849  -0.0025   0.00121 -0.00003    -0.01 ns    -0.00
  d   15.3742   3.5369   -0.1475  -0.0364   0.02585 -0.00078    -0.11 cor    0.15
  f    0.3454   0.0717   -0.0128   0.0011  -0.00168  0.00003   -0.01
 sum  17.2887   5.0955   -0.2437  -0.0399   0.02538 -0.00078   -10.51 v+c  -10.36
 E_band         3.03849464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7460 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1912   0.6633    0.0015   0.0038  -0.00000 -0.00000    23.75 s    -54.69
  p    1.3417   0.9192   -0.0846   0.0067   0.00133 -0.00009    -0.18 ns     0.26
  d   18.2345   4.5429   -0.0329   0.3667   0.15278 -0.00531    -3.45 cor  -54.44
  f    0.3340   0.0691   -0.0112   0.0013  -0.00161  0.00003   -0.01
 sum  20.1014   6.1945   -0.1272   0.3785   0.15250 -0.00537    20.11 v+c  -34.33
 E_band         3.72493651 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.4170   9.0000             0.1449           -0.00367
 E_band         5.20817416 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.013022156969079     
 <SCF>:   QEL    21.860587788596678     
 <SCF>:   QEL    23.090351206453889     
 <SCF>:   QEL    23.870568709443383     
 <SCF>:   QEL    12.963096277594333     
 <SCF>:   QEL    21.893752357365646     
 <SCF>:   QEL    23.095538115606313     
 <SCF>:   QEL    24.194504112501850     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.01302   0.01302  -0.00000    1  -0.03089   0.02164
       2   721  22  21.86059  -0.13941  -0.00000    1  -0.03089   0.02164
       3   721  23  23.09035   0.09035   0.00000    1  -0.03089   0.02164
       4   721  24  23.87057  -0.12943   0.00000    1  -0.03089   0.02164
       5   721  13  12.96310  -0.03690   0.00000    2   0.03089  -0.02164
       6   721  22  21.89375  -0.10625  -0.00000    2   0.03089  -0.02164
       7   721  23  23.09554   0.09554  -0.00000    2   0.03089  -0.02164
       8   721  24  24.19450   0.19450   0.00000    2   0.03089  -0.02164

     total energy       -3090.24292618

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.766210
 *******************************************************************************

     rms-error for type  1:  V =  2.9162D-01     B =  3.6145D-03
     rms-error for type  2:  V =  5.2532D-01     B =  4.8372D-03
     rms-error for type  3:  V =  1.4613D+00     B =  8.9231D-03
     rms-error for type  4:  V =  2.1667D+00     B =  4.2251D-02
     rms-error for type  5:  V =  1.4257D+00     B =  3.2322D-03
     rms-error for type  6:  V =  9.4102D-01     B =  5.0287D-03
     rms-error for type  7:  V =  6.8703D-01     B =  8.6729D-03
     rms-error for type  8:  V =  1.0696D+00     B =  3.8754D-02
     iter.   3     average:  V =  2.1667D+00     B =  4.2251D-02

     execution time for last iteration        10.987 sec


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


 *******************************************************************************
   3 ERR 0.217E+01 0.423E-01 EF  0.74601 -0.00999 D  26.417 M   0.1449  -0.0037
     ETOT      -3090.24292618    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.284314     2     2    core     -
          Al     1  13   2  s  1/2      -6.637971     2     4    core     -
          Al     1  13   2  p  1/2      -3.883023
          Al     1  13   2  p  3/2      -3.850728     6    10    core     -

          Ti     2  22   1  s  1/2    -355.506649     2     2    core     -
          Ti     2  22   2  s  1/2     -38.004053     2     4    core     -
          Ti     2  22   2  p  1/2     -31.560937
          Ti     2  22   2  p  3/2     -31.137900     6    10    core     -
          Ti     2  22   3  s  1/2      -3.286231     2    12    core     -
          Ti     2  22   3  p  1/2      -1.608451
          Ti     2  22   3  p  3/2      -1.561020     6    18    core     -

          V      3  23   1  s  1/2    -391.923390     2     2    core     -
          V      3  23   2  s  1/2     -42.861030     2     4    core     -
          V      3  23   2  p  1/2     -35.986880
          V      3  23   2  p  3/2     -35.466516     6    10    core     -
          V      3  23   3  s  1/2      -3.856194     2    12    core     -
          V      3  23   3  p  1/2      -2.005974
          V      3  23   3  p  3/2      -1.945338     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207466     2     2    core     -
          Cr     4  24   2  s  1/2     -47.991195     2     4    core     -
          Cr     4  24   2  p  1/2     -40.686826
          Cr     4  24   2  p  3/2     -40.052683     6    10    core     -
          Cr     4  24   3  s  1/2      -4.422857     2    12    core     -
          Cr     4  24   3  p  1/2      -2.397432
          Cr     4  24   3  p  3/2      -2.321303     6    18    core     -

          Al     5  13   1  s  1/2    -109.274926     2     2    core     -
          Al     5  13   2  s  1/2      -6.625938     2     4    core     -
          Al     5  13   2  p  1/2      -3.871099
          Al     5  13   2  p  3/2      -3.838791     6    10    core     -

          Ti     6  22   1  s  1/2    -355.535050     2     2    core     -
          Ti     6  22   2  s  1/2     -38.031465     2     4    core     -
          Ti     6  22   2  p  1/2     -31.588583
          Ti     6  22   2  p  3/2     -31.165526     6    10    core     -
          Ti     6  22   3  s  1/2      -3.302489     2    12    core     -
          Ti     6  22   3  p  1/2      -1.623134
          Ti     6  22   3  p  3/2      -1.575532     6    18    core     -

          V      7  23   1  s  1/2    -391.951629     2     2    core     -
          V      7  23   2  s  1/2     -42.888176     2     4    core     -
          V      7  23   2  p  1/2     -36.014286
          V      7  23   2  p  3/2     -35.493900     6    10    core     -
          V      7  23   3  s  1/2      -3.872216     2    12    core     -
          V      7  23   3  p  1/2      -2.020640
          V      7  23   3  p  3/2      -1.959823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221562     2     2    core     -
          Cr     8  24   2  s  1/2     -48.004396     2     4    core     -
          Cr     8  24   2  p  1/2     -40.700225
          Cr     8  24   2  p  3/2     -40.066064     6    10    core     -
          Cr     8  24   3  s  1/2      -4.428845     2    12    core     -
          Cr     8  24   3  p  1/2      -2.402603
          Cr     8  24   3  p  3/2      -2.326344     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28431928      -345266.712    -0.997
   1   1s1/2  1/2  -1   2    -109.28430869       345266.726     0.997
                                                      0.014    -0.000

   1   2s1/2 -1/2  -1  12      -6.63797681       -23320.346    -1.000
   1   2s1/2  1/2  -1   3      -6.63796427        23320.344     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.85073520        -3540.604    -1.000
   1   2p3/2 -1/2  -2   3      -3.85073022        -1180.659    -0.333
   1   2p1/2 -1/2   1   5      -3.88302028        -5999.371     0.333
   1   2p3/2  1/2  -2   3      -3.85072523         1179.745     0.334
   1   2p1/2  1/2   1   3      -3.88302526         6000.284    -0.333
   1   2p3/2  3/2  -2   3      -3.85072025         3540.606     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.50664988     -1761374.603    -0.992
   2   1s1/2  1/2  -1   2    -355.50664747      1761374.601     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.00406796      -154122.522    -0.999
   2   2s1/2  1/2  -1   2     -38.00403728       154122.676     0.999
                                                      0.154    -0.000

   2   2p3/2 -3/2  -2  10     -31.13791238       -25847.885    -0.998
   2   2p3/2 -1/2  -2   4     -31.13790409        -8616.390    -0.333
   2   2p1/2 -1/2   1   5     -31.56093307       -45070.478     0.332
   2   2p3/2  1/2  -2   3     -31.13789581         8615.542     0.333
   2   2p1/2  1/2   1   3     -31.56094121        45071.299    -0.332
   2   2p3/2  3/2  -2   2     -31.13788753        25847.912     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28627389       -21045.727    -1.000
   2   3s1/2  1/2  -1   3      -3.28618714        21045.698     1.000
                                                     -0.029     0.000

   2   3p3/2 -3/2  -2  14      -1.56106271        -2926.474    -1.000
   2   3p3/2 -1/2  -2   4      -1.56103418         -976.975    -0.332
   2   3p1/2 -1/2   1   5      -1.60843707        -5117.350     0.331
   2   3p3/2  1/2  -2   3      -1.56100568          974.013     0.335
   2   3p1/2  1/2   1   3      -1.60846562         5120.319    -0.335
   2   3p3/2  3/2  -2   3      -1.56097722         2926.466     1.000
                                                     -0.001     0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.92339167     -2023760.012    -0.991
   3   1s1/2  1/2  -1   2    -391.92338790      2023760.021     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.86106284      -180154.308    -0.998
   3   2s1/2  1/2  -1   2     -42.86099776       180154.647     0.998
                                                      0.339    -0.000

   3   2p3/2 -3/2  -2   9     -35.46654227       -30279.097    -0.998
   3   2p3/2 -1/2  -2   4     -35.46652483       -10093.893    -0.333
   3   2p1/2 -1/2   1   5     -35.98687098       -53018.322     0.332
   3   2p3/2  1/2  -2   3     -35.46650739        10092.192     0.333
   3   2p1/2  1/2   1   3     -35.98688809        53019.965    -0.332
   3   2p3/2  3/2  -2   2     -35.46648996        30279.155     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.85627952       -25183.909    -1.000
   3   3s1/2  1/2  -1   3      -3.85610892        25183.817     1.000
                                                     -0.092     0.000

   3   3p3/2 -3/2  -2  14      -1.94542166        -3553.393    -1.000
   3   3p3/2 -1/2  -2   4      -1.94536563        -1187.235    -0.331
   3   3p1/2 -1/2   1   5      -2.00594608        -6240.671     0.331
   3   3p3/2  1/2  -2   3      -1.94530971         1181.709     0.336
   3   3p1/2  1/2   1   3      -2.00600214         6246.218    -0.336
   3   3p3/2  3/2  -2   3      -1.94525388         3553.372     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.254
                                      (S)             0.256
  *********************************************************


          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    -430.20735708     -2312253.638    -0.990
   4   1s1/2  1/2  -1   2    -430.20757454      2312250.645     0.990
                                                     -2.993     0.000

   4   2s1/2 -1/2  -1   7     -47.98362969      -209259.800    -0.998
   4   2s1/2  1/2  -1   3     -47.99876202       209177.027     0.998
                                                    -82.773     0.000

   4   2p3/2 -3/2  -2   9     -40.04672476       -35220.455    -0.998
   4   2p3/2 -1/2  -2   4     -40.05064892       -11557.946    -0.349
   4   2p1/2 -1/2   1   5     -40.68881829       -62103.128     0.348
   4   2p3/2  1/2  -2   3     -40.05462081        11927.910     0.316
   4   2p1/2  1/2   1   3     -40.68493222        61747.367    -0.315
   4   2p3/2  3/2  -2   3     -40.05864221        35206.463     0.998
                                                      0.211     0.000

   4   3s1/2 -1/2  -1  10      -4.40487727       -29793.057    -1.000
   4   3s1/2  1/2  -1   3      -4.44083617        29825.041     1.000
                                                     31.984    -0.000

   4   3p3/2 -3/2  -2  13      -2.30377391        -4248.092    -1.000
   4   3p3/2 -1/2  -2   4      -2.31244371        -1165.171    -0.644
   4   3p1/2 -1/2   1   5      -2.40631784        -7762.841     0.644
   4   3p3/2  1/2  -2   4      -2.32314158         2331.599    -0.135
   4   3p1/2  1/2   1   4      -2.39557280         6589.132     0.135
   4   3p3/2  3/2  -2   3      -2.33883499         4255.421     1.000
                                                      0.048    -0.000

  ---------------------------------------------------------
                                                    -53.523
                                      (S)           -53.782
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004301

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.27493046      -345268.001    -0.997
   5   1s1/2  1/2  -1   2    -109.27492103       345268.011     0.997
                                                      0.010    -0.000

   5   2s1/2 -1/2  -1  12      -6.62594380       -23326.070    -1.000
   5   2s1/2  1/2  -1   3      -6.62593274        23326.067     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  19      -3.83879746        -3541.939    -1.000
   5   2p3/2 -1/2  -2   3      -3.83879309        -1181.048    -0.333
   5   2p1/2 -1/2   1   5      -3.87109694        -6001.668     0.333
   5   2p3/2  1/2  -2   3      -3.83878873         1180.246     0.334
   5   2p1/2  1/2   1   3      -3.87110131         6002.468    -0.333
   5   2p3/2  3/2  -2   3      -3.83878436         3541.941     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    -355.53505111     -1761374.649    -0.992
   6   1s1/2  1/2  -1   2    -355.53504936      1761374.647     0.992
                                                     -0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.03148054      -154129.599    -0.999
   6   2s1/2  1/2  -1   2     -38.03144858       154129.765     0.999
                                                      0.166    -0.000

   6   2p3/2 -3/2  -2  10     -31.16553848       -25849.057    -0.998
   6   2p3/2 -1/2  -2   4     -31.16552992        -8616.795    -0.333
   6   2p1/2 -1/2   1   5     -31.58857849       -45072.448     0.332
   6   2p3/2  1/2  -2   3     -31.16552137         8615.919     0.333
   6   2p1/2  1/2   1   3     -31.58858689        45073.296    -0.332
   6   2p3/2  3/2  -2   2     -31.16551281        25849.085     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.30253671       -21087.046    -1.000
   6   3s1/2  1/2  -1   3      -3.30244186        21087.033     1.000
                                                     -0.013     0.000

   6   3p3/2 -3/2  -2  14      -1.57557921        -2935.610    -1.000
   6   3p3/2 -1/2  -2   4      -1.57554778         -980.171    -0.331
   6   3p1/2 -1/2   1   5      -1.62311869        -5132.862     0.331
   6   3p3/2  1/2  -2   3      -1.57551640          976.910     0.335
   6   3p1/2  1/2   1   3      -1.62315011         5136.126    -0.335
   6   3p3/2  3/2  -2   3      -1.57548506         2935.605     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000071

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.95163083     -2023760.147    -0.991
   7   1s1/2  1/2  -1   2    -391.95162779      2023760.155     0.991
                                                      0.008    -0.000

   7   2s1/2 -1/2  -1   7     -42.88820939      -180162.036    -0.998
   7   2s1/2  1/2  -1   2     -42.88814187       180162.394     0.998
                                                      0.358    -0.000

   7   2p3/2 -3/2  -2   9     -35.49392688       -30280.370    -0.998
   7   2p3/2 -1/2  -2   3     -35.49390889       -10094.344    -0.333
   7   2p1/2 -1/2   1   5     -36.01427718       -53020.457     0.332
   7   2p3/2  1/2  -2   3     -35.49389090        10092.589     0.333
   7   2p1/2  1/2   1   3     -36.01429482        53022.150    -0.332
   7   2p3/2  3/2  -2   2     -35.49387291        30280.430     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.87230685       -25227.207    -1.000
   7   3s1/2  1/2  -1   3      -3.87212586        25227.126     1.000
                                                     -0.082     0.000

   7   3p3/2 -3/2  -2  14      -1.95991199        -3563.086    -1.000
   7   3p3/2 -1/2  -2   4      -1.95985241        -1190.642    -0.331
   7   3p1/2 -1/2   1   5      -2.02061023        -6257.136     0.330
   7   3p3/2  1/2  -2   3      -1.95979294         1184.767     0.336
   7   3p1/2  1/2   1   3      -2.02066982         6263.029    -0.336
   7   3p3/2  3/2  -2   3      -1.95973359         3563.066     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.285
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22145276     -2312254.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22167079      2312251.035     0.990
                                                     -3.001     0.000

   8   2s1/2 -1/2  -1   7     -47.99680628      -209265.486    -0.998
   8   2s1/2  1/2  -1   3     -48.01198639       209182.450     0.998
                                                    -83.036     0.000

   8   2p3/2 -3/2  -2   9     -40.06008767       -35221.407    -0.998
   8   2p3/2 -1/2  -2   4     -40.06402400       -11557.708    -0.349
   8   2p1/2 -1/2   1   5     -40.70222376       -62105.237     0.348
   8   2p3/2  1/2  -2   3     -40.06800834        11928.832     0.316
   8   2p1/2  1/2   1   3     -40.69832550        61748.360    -0.315
   8   2p3/2  3/2  -2   3     -40.07204252        35207.371     0.998
                                                      0.212     0.000

   8   3s1/2 -1/2  -1  11      -4.41080417       -29823.025    -1.000
   8   3s1/2  1/2  -1   3      -4.44688612        29855.025     1.000
                                                     32.000    -0.000

   8   3p3/2 -3/2  -2  13      -2.30875006        -4254.851    -1.000
   8   3p3/2 -1/2  -2   4      -2.31744685        -1166.961    -0.645
   8   3p1/2 -1/2   1   5      -2.41152560        -7774.911     0.644
   8   3p3/2  1/2  -2   4      -2.32818043         2337.608    -0.135
   8   3p1/2  1/2   1   4      -2.40074497         6596.984     0.136
   8   3p3/2  3/2  -2   3      -2.34393929         4262.173     1.000
                                                      0.041    -0.000

  ---------------------------------------------------------
                                                    -53.784
                                      (S)           -54.037
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003894


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0352977135
                  INT       -0.0352977135     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008505816
                  INT       -0.0008505816     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000040558
                  INT        0.0000040558     RAT   1.0000000000
 IT   2  charge   DNS       -0.0332393681
                  INT       -0.0332393681     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012590332
                  INT       -0.0012590332     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002470097
                  INT       -0.0002470097     RAT   1.0000000000
 IT   3  charge   DNS       -0.0129970422
                  INT       -0.0129970422     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036620108
                  INT       -0.0036620108     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000898286
                  INT       -0.0000898286     RAT   1.0000000000
 IT   4  charge   DNS        0.0008775137
                  INT        0.0008775137     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022173866
                  INT       -0.0022173866     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000974133
                  INT        0.0000974133     RAT   1.0000000000
 IT   5  charge   DNS       -0.0349227426
                  INT       -0.0349227426     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006651304
                  INT       -0.0006651304     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000176248
                  INT       -0.0000176248     RAT   1.0000000000
 IT   6  charge   DNS       -0.0479181643
                  INT       -0.0479181643     RAT   1.0000000000
 IT   6  spin     DNS       -0.0031905107
                  INT       -0.0031905107     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001193446
                  INT       -0.0001193446     RAT   1.0000000000
 IT   7  charge   DNS       -0.0386136293
                  INT       -0.0386136293     RAT   1.0000000000
 IT   7  spin     DNS       -0.0053525569
                  INT       -0.0053525569     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000711858
                  INT       -0.0000711858     RAT   1.0000000000
 IT   8  charge   DNS       -0.0230575498
                  INT       -0.0230575498     RAT   1.0000000000
 IT   8  spin     DNS        0.0017946181
                  INT        0.0017946181     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003275583
                  INT       -0.0003275583     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1636361524
 <SCF>:     TOTDOSEF    27.3411126526  TOTDOSEFX   27.3411126526

 <CHRDNS>:  TOTNOS       9.1636361524  DQ           0.1636361524
 <CHRDNS>:  TOTDOS      27.3411126526  TOTDOSX     27.3411126526


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.16363615 els.
 E_F CORRECTION     -0.00598499
 NEW FERMI ENERGY    0.74002767


  33 E= 0.7400 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1426   1.0291    0.0035  -0.0023  -0.00000  0.00000    -6.22 s      0.01
  p    1.2070   1.5406   -0.0312  -0.0085   0.00118 -0.00000     0.04 ns     0.00
  d    1.6445   0.3516   -0.0041   0.0025  -0.00536 -0.00008    -0.03 cor    0.01
  f    0.3561   0.0634   -0.0074   0.0009  -0.00131  0.00003   -0.01
 sum   3.3502   2.9847   -0.0391  -0.0074  -0.00549 -0.00006    -6.22 v+c   -6.21
 E_band         1.39654663 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7400 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1531   0.5744   -0.0012  -0.0022   0.00000  0.00000   -10.98 s      0.12
  p    1.8637   0.7359   -0.1706  -0.0013   0.00182 -0.00005    -0.05 ns    -0.00
  d   14.2465   2.4532   -0.5666  -0.0120   0.03032 -0.00140    -0.24 cor    0.12
  f    0.3752   0.0721   -0.0077   0.0008  -0.00124  0.00003   -0.01
 sum  16.6385   3.8357   -0.7461  -0.0147   0.03090 -0.00143   -11.28 v+c  -11.15
 E_band         2.28740874 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7400 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1481   0.6283   -0.0005  -0.0023   0.00000  0.00000   -11.45 s      0.26
  p    1.6714   0.8241   -0.1340  -0.0029   0.00165 -0.00004    -0.01 ns    -0.00
  d   15.6823   3.4712   -0.4783  -0.0312   0.04758 -0.00066    -0.08 cor    0.25
  f    0.3672   0.0694   -0.0075   0.0008  -0.00125  0.00003   -0.01
 sum  17.8690   4.9929   -0.6204  -0.0355   0.04797 -0.00067   -11.56 v+c  -11.30
 E_band         3.00282916 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7400 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1472   0.6716   -0.0009   0.0035  -0.00000 -0.00000    22.98 s    -53.78
  p    1.5874   0.8880   -0.1302   0.0062   0.00175 -0.00010    -0.19 ns     0.26
  d   15.3159   4.5718   -1.3048   0.3234   0.13036 -0.00339    -2.51 cor  -53.52
  f    0.3575   0.0669   -0.0058   0.0011  -0.00120  0.00003   -0.01
 sum  17.4080   6.1983   -1.4417   0.3342   0.13091 -0.00346    20.27 v+c  -33.25
 E_band         3.73790111 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7400 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2142   1.0068    0.0076  -0.0025  -0.00000  0.00000    -6.76 s      0.01
  p    1.2319   1.5065   -0.0268  -0.0082   0.00104 -0.00000     0.04 ns     0.00
  d    1.8474   0.3729   -0.0673   0.0035  -0.00656 -0.00017    -0.04 cor    0.01
  f    0.3293   0.0651   -0.0156   0.0010  -0.00150  0.00001   -0.01
 sum   3.6228   2.9513   -0.1021  -0.0062  -0.00702 -0.00016    -6.77 v+c   -6.76
 E_band         1.37096309 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7400 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1918   0.5681    0.0006  -0.0020  -0.00000  0.00000    -9.94 s      0.15
  p    1.6632   0.7690   -0.1299  -0.0017   0.00128 -0.00003    -0.02 ns    -0.00
  d   11.4742   2.4702   -0.4089  -0.0219   0.01958 -0.00095    -0.13 cor    0.15
  f    0.3658   0.0739   -0.0167   0.0011  -0.00161  0.00001   -0.01
 sum  13.6950   3.8811   -0.5550  -0.0245   0.01925 -0.00097   -10.10 v+c   -9.95
 E_band         2.26975009 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7400 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.6198    0.0014  -0.0022  -0.00000  0.00000   -10.72 s      0.28
  p    1.5314   0.8507   -0.1045  -0.0029   0.00117 -0.00002     0.01 ns    -0.00
  d   15.4316   3.4710   -0.1797  -0.0410   0.02190 -0.00048    -0.00 cor    0.28
  f    0.3548   0.0713   -0.0163   0.0011  -0.00158  0.00001   -0.01
 sum  17.5089   5.0128   -0.2991  -0.0449   0.02150 -0.00049   -10.73 v+c  -10.45
 E_band         2.96432941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7400 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1940   0.6586    0.0013   0.0036  -0.00000 -0.00000    22.92 s    -54.04
  p    1.4847   0.9047   -0.1042   0.0062   0.00129 -0.00008    -0.16 ns     0.25
  d   18.5764   4.4762    0.0725   0.3644   0.13664 -0.00542    -3.49 cor  -53.78
  f    0.3430   0.0686   -0.0147   0.0013  -0.00151  0.00002   -0.01
 sum  20.5981   6.1081   -0.0451   0.3755   0.13642 -0.00549    19.26 v+c  -34.53
 E_band         3.64527526 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3411   9.0000             0.1425           -0.00310
 E_band         5.16989276 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.984684063871192     
 <SCF>:   QEL    21.835703230130640     
 <SCF>:   QEL    22.992931843292059     
 <SCF>:   QEL    24.198302015220992     
 <SCF>:   QEL    12.951276623480869     
 <SCF>:   QEL    21.881094612519373     
 <SCF>:   QEL    23.012784756197664     
 <SCF>:   QEL    24.108145487752967     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98468  -0.01532  -0.00000    1   0.01830  -0.01282
       2   721  22  21.83570  -0.16430   0.00000    1   0.01830  -0.01282
       3   721  23  22.99293  -0.00707   0.00000    1   0.01830  -0.01282
       4   721  24  24.19830   0.19830   0.00000    1   0.01830  -0.01282
       5   721  13  12.95128  -0.04872   0.00000    2  -0.01830   0.01282
       6   721  22  21.88109  -0.11891   0.00000    2  -0.01830   0.01282
       7   721  23  23.01278   0.01278  -0.00000    2  -0.01830   0.01282
       8   721  24  24.10815   0.10815   0.00000    2  -0.01830   0.01282

     total energy       -3090.26582353

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.763862
 *******************************************************************************

     rms-error for type  1:  V =  5.9025D-01     B =  3.7770D-03
     rms-error for type  2:  V =  1.2215D+00     B =  3.8806D-03
     rms-error for type  3:  V =  4.0509D-01     B =  7.9903D-03
     rms-error for type  4:  V =  1.4308D+00     B =  4.4273D-02
     rms-error for type  5:  V =  1.0105D+00     B =  3.3499D-03
     rms-error for type  6:  V =  5.7256D-01     B =  6.6405D-03
     rms-error for type  7:  V =  3.5646D-01     B =  9.8274D-03
     rms-error for type  8:  V =  6.1553D-01     B =  3.7533D-02
     iter.   4     average:  V =  1.4308D+00     B =  4.4273D-02

     execution time for last iteration        10.248 sec


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


 *******************************************************************************
   4 ERR 0.143E+01 0.443E-01 EF  0.74003 -0.00598 D  27.341 M   0.1425  -0.0031
     ETOT      -3090.26582353    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.572

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.289808     2     2    core     -
          Al     1  13   2  s  1/2      -6.643119     2     4    core     -
          Al     1  13   2  p  1/2      -3.888141
          Al     1  13   2  p  3/2      -3.855842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.524378     2     2    core     -
          Ti     2  22   2  s  1/2     -38.021253     2     4    core     -
          Ti     2  22   2  p  1/2     -31.578268
          Ti     2  22   2  p  3/2     -31.155220     6    10    core     -
          Ti     2  22   3  s  1/2      -3.297483     2    12    core     -
          Ti     2  22   3  p  1/2      -1.619040
          Ti     2  22   3  p  3/2      -1.571533     6    18    core     -

          V      3  23   1  s  1/2    -391.940227     2     2    core     -
          V      3  23   2  s  1/2     -42.877414     2     4    core     -
          V      3  23   2  p  1/2     -36.003407
          V      3  23   2  p  3/2     -35.483031     6    10    core     -
          V      3  23   3  s  1/2      -3.865779     2    12    core     -
          V      3  23   3  p  1/2      -2.014923
          V      3  23   3  p  3/2      -1.954197     6    18    core     -

          Cr     4  24   1  s  1/2    -430.214814     2     2    core     -
          Cr     4  24   2  s  1/2     -48.000549     2     4    core     -
          Cr     4  24   2  p  1/2     -40.696001
          Cr     4  24   2  p  3/2     -40.061870     6    10    core     -
          Cr     4  24   3  s  1/2      -4.428478     2    12    core     -
          Cr     4  24   3  p  1/2      -2.402562
          Cr     4  24   3  p  3/2      -2.326355     6    18    core     -

          Al     5  13   1  s  1/2    -109.283008     2     2    core     -
          Al     5  13   2  s  1/2      -6.633358     2     4    core     -
          Al     5  13   2  p  1/2      -3.878504
          Al     5  13   2  p  3/2      -3.846191     6    10    core     -

          Ti     6  22   1  s  1/2    -355.549374     2     2    core     -
          Ti     6  22   2  s  1/2     -38.045498     2     4    core     -
          Ti     6  22   2  p  1/2     -31.602710
          Ti     6  22   2  p  3/2     -31.179644     6    10    core     -
          Ti     6  22   3  s  1/2      -3.311342     2    12    core     -
          Ti     6  22   3  p  1/2      -1.631404
          Ti     6  22   3  p  3/2      -1.583735     6    18    core     -

          V      7  23   1  s  1/2    -391.966165     2     2    core     -
          V      7  23   2  s  1/2     -42.902468     2     4    core     -
          V      7  23   2  p  1/2     -36.028688
          V      7  23   2  p  3/2     -35.508291     6    10    core     -
          V      7  23   3  s  1/2      -3.880424     2    12    core     -
          V      7  23   3  p  1/2      -2.028268
          V      7  23   3  p  3/2      -1.967369     6    18    core     -

          Cr     8  24   1  s  1/2    -430.233018     2     2    core     -
          Cr     8  24   2  s  1/2     -48.017851     2     4    core     -
          Cr     8  24   2  p  1/2     -40.713509
          Cr     8  24   2  p  3/2     -40.079359     6    10    core     -
          Cr     8  24   3  s  1/2      -4.437999     2    12    core     -
          Cr     8  24   3  p  1/2      -2.411196
          Cr     8  24   3  p  3/2      -2.334848     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28981484      -345267.272    -0.997
   1   1s1/2  1/2  -1   2    -109.28980034       345267.293     0.997
                                                      0.021    -0.000

   1   2s1/2 -1/2  -1  12      -6.64312758       -23322.196    -1.000
   1   2s1/2  1/2  -1   3      -6.64311032        23322.192     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.85585270        -3541.009    -1.000
   1   2p3/2 -1/2  -2   3      -3.85584582        -1180.969    -0.333
   1   2p1/2 -1/2   1   5      -3.88813779        -5999.873     0.332
   1   2p3/2  1/2  -2   3      -3.85583893         1179.706     0.334
   1   2p1/2  1/2   1   3      -3.88814467         6001.134    -0.334
   1   2p3/2  3/2  -2   3      -3.85583205         3541.011     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          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    -355.52437956     -1761374.655    -0.992
   2   1s1/2  1/2  -1   2    -355.52437604      1761374.653     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.02127264      -154126.750    -0.999
   2   2s1/2  1/2  -1   2     -38.02123309       154126.947     0.999
                                                      0.197    -0.000

   2   2p3/2 -3/2  -2  10     -31.15523570       -25848.566    -0.998
   2   2p3/2 -1/2  -2   4     -31.15522497        -8616.744    -0.333
   2   2p1/2 -1/2   1   5     -31.57826305       -45071.513     0.332
   2   2p3/2  1/2  -2   3     -31.15521423         8615.645     0.333
   2   2p1/2  1/2   1   3     -31.57827359        45072.578    -0.332
   2   2p3/2  3/2  -2   2     -31.15520350        25848.600     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.29753919       -21065.441    -1.000
   2   3s1/2  1/2  -1   3      -3.29742657        21065.407     1.000
                                                     -0.034     0.000

   2   3p3/2 -3/2  -2  14      -1.57158911        -2930.926    -1.000
   2   3p3/2 -1/2  -2   4      -1.57155195         -978.909    -0.331
   2   3p1/2 -1/2   1   5      -1.61902177        -5124.527     0.331
   2   3p3/2  1/2  -2   3      -1.57151485          975.052     0.335
   2   3p1/2  1/2   1   3      -1.61905892         5128.391    -0.335
   2   3p3/2  3/2  -2   3      -1.57147781         2930.918     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.160
                                      (S)             0.161
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000091

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.94023000     -2023759.793    -0.991
   3   1s1/2  1/2  -1   2    -391.94022457      2023759.807     0.991
                                                      0.014    -0.000

   3   2s1/2 -1/2  -1   7     -42.87745897      -180159.230    -0.998
   3   2s1/2  1/2  -1   3     -42.87736840       180159.701     0.998
                                                      0.471    -0.000

   3   2p3/2 -3/2  -2   9     -35.48306699       -30279.853    -0.998
   3   2p3/2 -1/2  -2   3     -35.48304269       -10094.483    -0.333
   3   2p1/2 -1/2   1   5     -36.00339545       -53019.291     0.332
   3   2p3/2  1/2  -2   3     -35.48301839        10092.113     0.333
   3   2p1/2  1/2   1   3     -36.00341929        53021.581    -0.332
   3   2p3/2  3/2  -2   2     -35.48299409        30279.932     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.86589805       -25207.289    -1.000
   3   3s1/2  1/2  -1   3      -3.86565966        25207.165     1.000
                                                     -0.123     0.000

   3   3p3/2 -3/2  -2  14      -1.95431414        -3558.558    -1.000
   3   3p3/2 -1/2  -2   4      -1.95423570        -1190.069    -0.330
   3   3p1/2 -1/2   1   5      -2.01488425        -6248.435     0.330
   3   3p3/2  1/2  -2   3      -1.95415747         1182.338     0.337
   3   3p1/2  1/2   1   3      -2.01496267         6256.193    -0.336
   3   3p3/2  3/2  -2   3      -1.95407943         3558.530     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.360
                                      (S)             0.362
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000085

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21471010     -2312249.838    -0.990
   4   1s1/2  1/2  -1   2    -430.21491830      2312246.904     0.990
                                                     -2.934     0.000

   4   2s1/2 -1/2  -1   7     -47.99308539      -209258.330    -0.998
   4   2s1/2  1/2  -1   3     -48.00801335       209176.609     0.998
                                                    -81.722     0.000

   4   2p3/2 -3/2  -2   9     -40.05599354       -35219.848    -0.998
   4   2p3/2 -1/2  -2   4     -40.05986446       -11560.176    -0.349
   4   2p1/2 -1/2   1   5     -40.69796558       -62099.875     0.348
   4   2p3/2  1/2  -2   3     -40.06378181        11925.057     0.316
   4   2p1/2  1/2   1   3     -40.69413295        61749.016    -0.315
   4   2p3/2  3/2  -2   3     -40.06774732        35206.034     0.998
                                                      0.209     0.000

   4   3s1/2 -1/2  -1  10      -4.41073781       -29812.308    -1.000
   4   3s1/2  1/2  -1   3      -4.44621746        29843.938     1.000
                                                     31.629    -0.000

   4   3p3/2 -3/2  -2  13      -2.30905936        -4252.423    -1.000
   4   3p3/2 -1/2  -2   4      -2.31764831        -1166.854    -0.641
   4   3p1/2 -1/2   1   5      -2.41129404        -7769.907     0.641
   4   3p3/2  1/2  -2   4      -2.32822845         2316.653    -0.128
   4   3p1/2  1/2   1   4      -2.40066731         6612.913     0.128
   4   3p3/2  3/2  -2   3      -2.34365321         4259.664     1.000
                                                      0.046    -0.000

  ---------------------------------------------------------
                                                    -52.771
                                      (S)           -53.026
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004209

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.28301512      -345268.753    -0.997
   5   1s1/2  1/2  -1   2    -109.28300181       345268.769     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.63336572       -23328.466    -1.000
   5   2s1/2  1/2  -1   3      -6.63335001        23328.463     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  19      -3.84620011        -3542.476    -1.000
   5   2p3/2 -1/2  -2   3      -3.84619388        -1181.397    -0.333
   5   2p1/2 -1/2   1   5      -3.87850097        -6002.397     0.332
   5   2p3/2  1/2  -2   3      -3.84618766         1180.255     0.334
   5   2p1/2  1/2   1   3      -3.87850720         6003.537    -0.333
   5   2p3/2  3/2  -2   3      -3.84618143         3542.479     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.54937550     -1761374.515    -0.992
   6   1s1/2  1/2  -1   2    -355.54937252      1761374.515     0.992
                                                     -0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.04552153      -154133.016    -0.999
   6   2s1/2  1/2  -1   2     -38.04547485       154133.256     0.999
                                                      0.240    -0.000

   6   2p3/2 -3/2  -2  10     -31.17966300       -25849.581    -0.998
   6   2p3/2 -1/2  -2   4     -31.17965043        -8617.177    -0.333
   6   2p1/2 -1/2   1   5     -31.60270384       -45073.142     0.332
   6   2p3/2  1/2  -2   3     -31.17963787         8615.891     0.333
   6   2p1/2  1/2   1   3     -31.60271618        45074.387    -0.332
   6   2p3/2  3/2  -2   2     -31.17962531        25849.622     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.31141087       -21104.483    -1.000
   6   3s1/2  1/2  -1   3      -3.31127251        21104.465     1.000
                                                     -0.018     0.000

   6   3p3/2 -3/2  -2  14      -1.58380416        -2939.538    -1.000
   6   3p3/2 -1/2  -2   4      -1.58375824         -982.236    -0.331
   6   3p1/2 -1/2   1   5      -1.63138108        -5138.837     0.331
   6   3p3/2  1/2  -2   3      -1.58371240          977.474     0.336
   6   3p1/2  1/2   1   3      -1.63142697         5143.603    -0.336
   6   3p3/2  3/2  -2   3      -1.58366664         2939.533     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.220
                                      (S)             0.222
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000107

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.96616719     -2023759.765    -0.991
   7   1s1/2  1/2  -1   2    -391.96616242      2023759.780     0.991
                                                      0.015    -0.000

   7   2s1/2 -1/2  -1   7     -42.90251869      -180166.156    -0.998
   7   2s1/2  1/2  -1   3     -42.90241799       180166.688     0.998
                                                      0.532    -0.000

   7   2p3/2 -3/2  -2   9     -35.50833147       -30280.974    -0.998
   7   2p3/2 -1/2  -2   3     -35.50830459       -10094.984    -0.333
   7   2p1/2 -1/2   1   5     -36.02867476       -53021.077     0.332
   7   2p3/2  1/2  -2   3     -35.50827772        10092.362     0.333
   7   2p1/2  1/2   1   3     -36.02870111        53023.607    -0.332
   7   2p3/2  3/2  -2   2     -35.50825085        30281.064     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.88055796       -25248.489    -1.000
   7   3s1/2  1/2  -1   3      -3.88028911        25248.365     1.000
                                                     -0.124     0.000

   7   3p3/2 -3/2  -2  14      -1.96750152        -3567.796    -1.000
   7   3p3/2 -1/2  -2   4      -1.96741292        -1193.652    -0.329
   7   3p1/2 -1/2   1   5      -2.02822419        -6263.782     0.329
   7   3p3/2  1/2  -2   3      -1.96732457         1184.925     0.337
   7   3p1/2  1/2   1   3      -2.02831273         6272.537    -0.337
   7   3p3/2  3/2  -2   3      -1.96723648         3567.767     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.420
                                      (S)             0.422
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000085

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23291328     -2312250.195    -0.990
   8   1s1/2  1/2  -1   2    -430.23312259      2312247.246     0.990
                                                     -2.950     0.000

   8   2s1/2 -1/2  -1   7     -48.01034304      -209264.448    -0.998
   8   2s1/2  1/2  -1   3     -48.02535948       209182.239     0.998
                                                    -82.209     0.000

   8   2p3/2 -3/2  -2   9     -40.07344826       -35220.862    -0.998
   8   2p3/2 -1/2  -2   4     -40.07734177       -11559.482    -0.349
   8   2p1/2 -1/2   1   5     -40.71548513       -62102.509     0.348
   8   2p3/2  1/2  -2   3     -40.08128224        11926.517     0.316
   8   2p1/2  1/2   1   3     -40.71162987        61749.578    -0.315
   8   2p3/2  3/2  -2   3     -40.08527145        35206.967     0.998
                                                      0.210     0.000

   8   3s1/2 -1/2  -1  11      -4.42014881       -29844.816    -1.000
   8   3s1/2  1/2  -1   3      -4.45584948        29876.539     1.000
                                                     31.724    -0.000

   8   3p3/2 -3/2  -2  13      -2.31743951        -4259.792    -1.000
   8   3p3/2 -1/2  -2   4      -2.32607311        -1168.711    -0.642
   8   3p1/2 -1/2   1   5      -2.41999562        -7783.181     0.642
   8   3p3/2  1/2  -2   4      -2.33671399         2326.116    -0.130
   8   3p1/2  1/2   1   4      -2.40930815         6618.565     0.130
   8   3p3/2  3/2  -2   3      -2.35225773         4267.043     1.000
                                                      0.039    -0.000

  ---------------------------------------------------------
                                                    -53.186
                                      (S)           -53.435
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003807


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0345229844
                  INT       -0.0345229844     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008348864
                  INT       -0.0008348864     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000047342
                  INT        0.0000047342     RAT   1.0000000000
 IT   2  charge   DNS       -0.0327666074
                  INT       -0.0327666074     RAT   1.0000000000
 IT   2  spin     DNS       -0.0013078830
                  INT       -0.0013078830     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002489171
                  INT       -0.0002489171     RAT   1.0000000000
 IT   3  charge   DNS       -0.0123620751
                  INT       -0.0123620751     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036422611
                  INT       -0.0036422611     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001021350
                  INT       -0.0001021350     RAT   1.0000000000
 IT   4  charge   DNS        0.0018490668
                  INT        0.0018490668     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015937381
                  INT       -0.0015937381     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000652767
                  INT        0.0000652767     RAT   1.0000000000
 IT   5  charge   DNS       -0.0343486223
                  INT       -0.0343486223     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006492194
                  INT       -0.0006492194     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000147781
                  INT       -0.0000147781     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468767149
                  INT       -0.0468767149     RAT   1.0000000000
 IT   6  spin     DNS       -0.0029922575
                  INT       -0.0029922575     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001327001
                  INT       -0.0001327001     RAT   1.0000000000
 IT   7  charge   DNS       -0.0369497576
                  INT       -0.0369497576     RAT   1.0000000000
 IT   7  spin     DNS       -0.0052253319
                  INT       -0.0052253319     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000799756
                  INT       -0.0000799756     RAT   1.0000000000
 IT   8  charge   DNS       -0.0203180170
                  INT       -0.0203180170     RAT   1.0000000000
 IT   8  spin     DNS        0.0018391933
                  INT        0.0018391933     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003139255
                  INT       -0.0003139255     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1280315424
 <SCF>:     TOTDOSEF    28.0253626864  TOTDOSEFX   28.0253626864

 <CHRDNS>:  TOTNOS       9.1280315424  DQ           0.1280315424
 <CHRDNS>:  TOTDOS      28.0253626864  TOTDOSX     28.0253626864


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.12803154 els.
 E_F CORRECTION     -0.00456842
 NEW FERMI ENERGY    0.73545925


  33 E= 0.7355 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1441   1.0281    0.0030  -0.0023  -0.00000  0.00000    -6.15 s      0.02
  p    1.2605   1.5335   -0.0391  -0.0084   0.00125 -0.00000     0.04 ns     0.00
  d    1.6415   0.3479   -0.0085   0.0026  -0.00543 -0.00008    -0.03 cor    0.02
  f    0.3582   0.0630   -0.0090   0.0009  -0.00131  0.00002   -0.01
 sum   3.4044   2.9725   -0.0536  -0.0073  -0.00550 -0.00006    -6.15 v+c   -6.13
 E_band         1.38208648 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7355 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1577   0.5745   -0.0017  -0.0022   0.00000  0.00000   -10.87 s      0.16
  p    1.9973   0.7320   -0.1898  -0.0011   0.00193 -0.00005    -0.06 ns    -0.00
  d   14.4859   2.4889   -0.5561  -0.0137   0.02887 -0.00136    -0.23 cor    0.16
  f    0.3786   0.0717   -0.0094   0.0008  -0.00125  0.00003   -0.01
 sum  17.0194   3.8671   -0.7571  -0.0161   0.02956 -0.00139   -11.17 v+c  -11.01
 E_band         2.29301999 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7355 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1526   0.6268   -0.0010  -0.0023   0.00000  0.00000   -11.39 s      0.36
  p    1.7922   0.8174   -0.1519  -0.0026   0.00179 -0.00004    -0.02 ns    -0.00
  d   16.0495   3.4952   -0.4619  -0.0327   0.04649 -0.00063    -0.07 cor    0.36
  f    0.3696   0.0689   -0.0092   0.0008  -0.00126  0.00003   -0.01
 sum  18.3638   5.0083   -0.6240  -0.0368   0.04702 -0.00064   -11.48 v+c  -11.12
 E_band         2.99508941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7355 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1518   0.6679   -0.0015   0.0034   0.00000 -0.00000    22.50 s    -53.03
  p    1.7062   0.8769   -0.1496   0.0063   0.00192 -0.00010    -0.19 ns     0.25
  d   15.9217   4.5336   -1.3735   0.3240   0.13881 -0.00366    -2.63 cor  -52.77
  f    0.3590   0.0662   -0.0075   0.0011  -0.00120  0.00003   -0.01
 sum  18.1388   6.1447   -1.5321   0.3347   0.13952 -0.00373    19.67 v+c  -33.10
 E_band         3.68752808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7355 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2134   1.0072    0.0065  -0.0025  -0.00000  0.00000    -6.66 s      0.01
  p    1.2749   1.5028   -0.0347  -0.0080   0.00110 -0.00000     0.03 ns     0.00
  d    1.8645   0.3689   -0.0655   0.0035  -0.00704 -0.00016    -0.04 cor    0.01
  f    0.3352   0.0645   -0.0161   0.0010  -0.00154  0.00001   -0.01
 sum   3.6881   2.9434   -0.1098  -0.0060  -0.00749 -0.00015    -6.68 v+c   -6.67
 E_band         1.35768142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7355 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1950   0.5673   -0.0004  -0.0020   0.00000  0.00000    -9.77 s      0.22
  p    1.7677   0.7638   -0.1471  -0.0014   0.00136 -0.00003    -0.03 ns    -0.00
  d   11.7278   2.4824   -0.4380  -0.0214   0.01949 -0.00099    -0.14 cor    0.22
  f    0.3721   0.0731   -0.0174   0.0011  -0.00164  0.00001   -0.01
 sum  14.0626   3.8866   -0.6028  -0.0237   0.01921 -0.00101    -9.95 v+c   -9.73
 E_band         2.26076423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7355 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1940   0.6178    0.0005  -0.0021  -0.00000  0.00000   -10.58 s      0.42
  p    1.6259   0.8434   -0.1202  -0.0026   0.00126 -0.00002     0.00 ns    -0.00
  d   15.6967   3.4830   -0.2376  -0.0408   0.02316 -0.00051    -0.02 cor    0.42
  f    0.3604   0.0705   -0.0170   0.0011  -0.00161  0.00001   -0.01
 sum  17.8770   5.0147   -0.3743  -0.0445   0.02282 -0.00052   -10.60 v+c  -10.18
 E_band         2.95046961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7355 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1968   0.6562    0.0003   0.0036  -0.00000 -0.00000    22.71 s    -53.43
  p    1.5744   0.8965   -0.1203   0.0063   0.00140 -0.00008    -0.17 ns     0.25
  d   18.7548   4.5231   -0.0742   0.3660   0.14181 -0.00523    -3.43 cor  -53.19
  f    0.3484   0.0678   -0.0153   0.0013  -0.00154  0.00002   -0.01
 sum  20.8744   6.1436   -0.2094   0.3772   0.14166 -0.00530    19.10 v+c  -34.08
 E_band         3.64813709 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.0254   9.0000             0.1430           -0.00314
 E_band         5.14272199 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.972464557964273     
 <SCF>:   QEL    21.867133775580459     
 <SCF>:   QEL    23.008331927369056     
 <SCF>:   QEL    24.144661479079708     
 <SCF>:   QEL    12.943380551300427     
 <SCF>:   QEL    21.886608337935542     
 <SCF>:   QEL    23.014653904315541     
 <SCF>:   QEL    24.143590590447186     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97246  -0.02754   0.00000    1   0.00862  -0.00604
       2   721  22  21.86713  -0.13287   0.00000    1   0.00862  -0.00604
       3   721  23  23.00833   0.00833  -0.00000    1   0.00862  -0.00604
       4   721  24  24.14466   0.14466  -0.00000    1   0.00862  -0.00604
       5   721  13  12.94338  -0.05662  -0.00000    2  -0.00862   0.00604
       6   721  22  21.88661  -0.11339  -0.00000    2  -0.00862   0.00604
       7   721  23  23.01465   0.01465   0.00000    2  -0.00862   0.00604
       8   721  24  24.14359   0.14359   0.00000    2  -0.00862   0.00604

     total energy       -3090.27323383

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

     rms-error for type  1:  V =  6.1554D-01     B =  3.5449D-03
     rms-error for type  2:  V =  7.2277D-01     B =  4.0316D-03
     rms-error for type  3:  V =  2.8124D-01     B =  7.8231D-03
     rms-error for type  4:  V =  8.9679D-01     B =  4.2062D-02
     rms-error for type  5:  V =  1.1718D+00     B =  3.1241D-03
     rms-error for type  6:  V =  5.6847D-01     B =  6.0114D-03
     rms-error for type  7:  V =  2.9504D-01     B =  9.1804D-03
     rms-error for type  8:  V =  8.6066D-01     B =  3.6394D-02
     iter.   5     average:  V =  1.1718D+00     B =  4.2062D-02

     execution time for last iteration        10.235 sec


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


 *******************************************************************************
   5 ERR 0.117E+01 0.421E-01 EF  0.73546 -0.00457 D  28.025 M   0.1430  -0.0031
     ETOT      -3090.27323383    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.588

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.301825     2     2    core     -
          Al     1  13   2  s  1/2      -6.654446     2     4    core     -
          Al     1  13   2  p  1/2      -3.899404
          Al     1  13   2  p  3/2      -3.867097     6    10    core     -

          Ti     2  22   1  s  1/2    -355.553563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.049754     2     4    core     -
          Ti     2  22   2  p  1/2     -31.606972
          Ti     2  22   2  p  3/2     -31.183905     6    10    core     -
          Ti     2  22   3  s  1/2      -3.315445     2    12    core     -
          Ti     2  22   3  p  1/2      -1.635834
          Ti     2  22   3  p  3/2      -1.588194     6    18    core     -

          V      3  23   1  s  1/2    -391.969449     2     2    core     -
          V      3  23   2  s  1/2     -42.906105     2     4    core     -
          V      3  23   2  p  1/2     -36.032327
          V      3  23   2  p  3/2     -35.511928     6    10    core     -
          V      3  23   3  s  1/2      -3.882115     2    12    core     -
          V      3  23   3  p  1/2      -2.030098
          V      3  23   3  p  3/2      -1.969206     6    18    core     -

          Cr     4  24   1  s  1/2    -430.232736     2     2    core     -
          Cr     4  24   2  s  1/2     -48.022711     2     4    core     -
          Cr     4  24   2  p  1/2     -40.717780
          Cr     4  24   2  p  3/2     -40.083673     6    10    core     -
          Cr     4  24   3  s  1/2      -4.443096     2    12    core     -
          Cr     4  24   3  p  1/2      -2.416153
          Cr     4  24   3  p  3/2      -2.339786     6    18    core     -

          Al     5  13   1  s  1/2    -109.300656     2     2    core     -
          Al     5  13   2  s  1/2      -6.649757     2     4    core     -
          Al     5  13   2  p  1/2      -3.894865
          Al     5  13   2  p  3/2      -3.862542     6    10    core     -

          Ti     6  22   1  s  1/2    -355.576376     2     2    core     -
          Ti     6  22   2  s  1/2     -38.072192     2     4    core     -
          Ti     6  22   2  p  1/2     -31.629552
          Ti     6  22   2  p  3/2     -31.206471     6    10    core     -
          Ti     6  22   3  s  1/2      -3.328384     2    12    core     -
          Ti     6  22   3  p  1/2      -1.647347
          Ti     6  22   3  p  3/2      -1.599553     6    18    core     -

          V      7  23   1  s  1/2    -391.993843     2     2    core     -
          V      7  23   2  s  1/2     -42.929972     2     4    core     -
          V      7  23   2  p  1/2     -36.056362
          V      7  23   2  p  3/2     -35.535948     6    10    core     -
          V      7  23   3  s  1/2      -3.896591     2    12    core     -
          V      7  23   3  p  1/2      -2.043340
          V      7  23   3  p  3/2      -1.982285     6    18    core     -

          Cr     8  24   1  s  1/2    -430.246930     2     2    core     -
          Cr     8  24   2  s  1/2     -48.036327     2     4    core     -
          Cr     8  24   2  p  1/2     -40.731539
          Cr     8  24   2  p  3/2     -40.097419     6    10    core     -
          Cr     8  24   3  s  1/2      -4.450413     2    12    core     -
          Cr     8  24   3  p  1/2      -2.422687
          Cr     8  24   3  p  3/2      -2.346197     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.30183593      -345268.411    -0.997
   1   1s1/2  1/2  -1   2    -109.30181354       345268.445     0.997
                                                      0.034    -0.000

   1   2s1/2 -1/2  -1  12      -6.65445921       -23325.994    -1.000
   1   2s1/2  1/2  -1   3      -6.65443243        23325.989     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.86711341        -3541.842    -1.000
   1   2p3/2 -1/2  -2   4      -3.86710270        -1181.598    -0.332
   1   2p1/2 -1/2   1   5      -3.89939868        -6000.914     0.332
   1   2p3/2  1/2  -2   3      -3.86709199         1179.634     0.334
   1   2p1/2  1/2   1   3      -3.89940938         6002.875    -0.334
   1   2p3/2  3/2  -2   3      -3.86708128         3541.846     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (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    -355.55356607     -1761374.448    -0.992
   2   1s1/2  1/2  -1   2    -355.55356048      1761374.446     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.04978373      -154133.895    -0.999
   2   2s1/2  1/2  -1   2     -38.04972363       154134.193     0.999
                                                      0.299    -0.000

   2   2p3/2 -3/2  -2  10     -31.18392921       -25849.678    -0.998
   2   2p3/2 -1/2  -2   3     -31.18391287        -8617.404    -0.333
   2   2p1/2 -1/2   1   5     -31.60696409       -45073.122     0.332
   2   2p3/2  1/2  -2   3     -31.18389654         8615.732     0.333
   2   2p1/2  1/2   1   3     -31.60698014        45074.743    -0.332
   2   2p3/2  3/2  -2   2     -31.18388020        25849.729     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.31553151       -21100.528    -1.000
   2   3s1/2  1/2  -1   3      -3.31535875        21100.485     1.000
                                                     -0.043     0.000

   2   3p3/2 -3/2  -2  14      -1.58827970        -2938.804    -1.000
   2   3p3/2 -1/2  -2   4      -1.58822248         -982.581    -0.330
   2   3p1/2 -1/2   1   5      -1.63580573        -5136.983     0.330
   2   3p3/2  1/2  -2   3      -1.58816541          976.650     0.336
   2   3p1/2  1/2   1   3      -1.63586288         5142.923    -0.336
   2   3p3/2  3/2  -2   3      -1.58810847         2938.794     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.252
                                      (S)             0.254
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000143

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.96945292     -2023759.020    -0.991
   3   1s1/2  1/2  -1   2    -391.96944427      2023759.045     0.991
                                                      0.024    -0.000

   3   2s1/2 -1/2  -1   7     -42.90617809      -180167.715    -0.998
   3   2s1/2  1/2  -1   3     -42.90603226       180168.474     0.998
                                                      0.759    -0.000

   3   2p3/2 -3/2  -2   9     -35.51198649       -30281.104    -0.998
   3   2p3/2 -1/2  -2   3     -35.51194736       -10095.632    -0.333
   3   2p1/2 -1/2   1   5     -36.03230750       -53020.736     0.332
   3   2p3/2  1/2  -2   3     -35.51190824        10091.815     0.333
   3   2p1/2  1/2   1   3     -36.03234588        53024.423    -0.332
   3   2p3/2  3/2  -2   2     -35.51186912        30281.233     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.88230735       -25250.184    -1.000
   3   3s1/2  1/2  -1   3      -3.88192240        25249.991     1.000
                                                     -0.193     0.000

   3   3p3/2 -3/2  -2  14      -1.96939617        -3568.022    -1.000
   3   3p3/2 -1/2  -2   4      -1.96926919        -1195.637    -0.328
   3   3p1/2 -1/2   1   5      -2.03003525        -6262.276     0.327
   3   3p3/2  1/2  -2   3      -1.96914274         1183.143     0.339
   3   3p1/2  1/2   1   3      -2.03016198         6274.811    -0.339
   3   3p3/2  3/2  -2   3      -1.96901681         3567.978     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.587
                                      (S)             0.591
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000136

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23264109     -2312241.898    -0.990
   4   1s1/2  1/2  -1   2    -430.23283059      2312239.084     0.990
                                                     -2.814     0.000

   4   2s1/2 -1/2  -1   7     -48.01545646      -209254.977    -0.998
   4   2s1/2  1/2  -1   3     -48.02996726       209175.403     0.998
                                                    -79.573     0.000

   4   2p3/2 -3/2  -2   9     -40.07796425       -35218.530    -0.998
   4   2p3/2 -1/2  -2   4     -40.08172647       -11564.705    -0.348
   4   2p1/2 -1/2   1   5     -40.71968687       -62093.098     0.347
   4   2p3/2  1/2  -2   3     -40.08553253        11919.215     0.317
   4   2p1/2  1/2   1   3     -40.71596331        61752.240    -0.316
   4   2p3/2  3/2  -2   3     -40.08938404        35205.082     0.998
                                                      0.203     0.000

   4   3s1/2 -1/2  -1  11      -4.42584684       -29852.067    -1.000
   4   3s1/2  1/2  -1   3      -4.46034589        29882.977     1.000
                                                     30.910    -0.000

   4   3p3/2 -3/2  -2  13      -2.32296821        -4261.416    -1.000
   4   3p3/2 -1/2  -2   4      -2.33138932        -1170.522    -0.635
   4   3p1/2 -1/2   1   5      -2.42457496        -7784.399     0.634
   4   3p3/2  1/2  -2   4      -2.34172574         2286.332    -0.114
   4   3p1/2  1/2   1   4      -2.41419312         6661.569     0.114
   4   3p3/2  3/2  -2   3      -2.35660604         4268.478     1.000
                                                      0.042    -0.000

  ---------------------------------------------------------
                                                    -51.232
                                      (S)           -51.477
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.30066676      -345270.231    -0.997
   5   1s1/2  1/2  -1   2    -109.30064565       345270.258     0.997
                                                      0.028    -0.000

   5   2s1/2 -1/2  -1  12      -6.64976916       -23333.237    -1.000
   5   2s1/2  1/2  -1   3      -6.64974416        23333.233     1.000
                                                     -0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.86255667        -3543.545    -1.000
   5   2p3/2 -1/2  -2   4      -3.86254671        -1182.095    -0.332
   5   2p1/2 -1/2   1   5      -3.89486022        -6003.843     0.332
   5   2p3/2  1/2  -2   3      -3.86253677         1180.271     0.334
   5   2p1/2  1/2   1   3      -3.89487016         6005.663    -0.334
   5   2p3/2  3/2  -2   3      -3.86252683         3543.548     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    -355.57637867     -1761373.991    -0.992
   6   1s1/2  1/2  -1   2    -355.57637342      1761373.994     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.07223072      -154139.035    -0.999
   6   2s1/2  1/2  -1   3     -38.07215420       154139.426     0.999
                                                      0.391    -0.000

   6   2p3/2 -3/2  -2  10     -31.20650210       -25850.467    -0.998
   6   2p3/2 -1/2  -2   3     -31.20648144        -8617.891    -0.333
   6   2p1/2 -1/2   1   5     -31.62954156       -45074.246     0.332
   6   2p3/2  1/2  -2   3     -31.20646079         8615.776     0.333
   6   2p1/2  1/2   1   3     -31.62956185        45076.294    -0.332
   6   2p3/2  3/2  -2   2     -31.20644013        25850.533     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.32849767       -21137.350    -1.000
   6   3s1/2  1/2  -1   3      -3.32827132        21137.321     1.000
                                                     -0.030     0.000

   6   3p3/2 -3/2  -2  14      -1.59966585        -2946.948    -1.000
   6   3p3/2 -1/2  -2   4      -1.59959056         -986.239    -0.329
   6   3p1/2 -1/2   1   5      -1.64730950        -5149.995     0.329
   6   3p3/2  1/2  -2   3      -1.59951551          978.444     0.337
   6   3p1/2  1/2   1   3      -1.64738462         5157.797    -0.337
   6   3p3/2  3/2  -2   3      -1.59944069         2946.939     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.362
                                      (S)             0.364
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000177

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.99384677     -2023758.707    -0.991
   7   1s1/2  1/2  -1   2    -391.99383868      2023758.735     0.991
                                                      0.028    -0.000

   7   2s1/2 -1/2  -1   7     -42.93005686      -180173.380    -0.998
   7   2s1/2  1/2  -1   3     -42.92988756       180174.273     0.998
                                                      0.893    -0.000

   7   2p3/2 -3/2  -2   9     -35.53601550       -30281.982    -0.998
   7   2p3/2 -1/2  -2   3     -35.53597027       -10096.225    -0.332
   7   2p1/2 -1/2   1   5     -36.05633996       -53021.950     0.332
   7   2p3/2  1/2  -2   3     -35.53592506        10091.815     0.333
   7   2p1/2  1/2   1   3     -36.05638430        53026.208    -0.332
   7   2p3/2  3/2  -2   2     -35.53587985        30282.133     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  11      -3.89681617       -25288.670    -1.000
   7   3s1/2  1/2  -1   3      -3.89636616        25288.455     1.000
                                                     -0.215     0.000

   7   3p3/2 -3/2  -2  14      -1.98250695        -3576.701    -1.000
   7   3p3/2 -1/2  -2   4      -1.98235839        -1199.605    -0.327
   7   3p1/2 -1/2   1   5      -2.04326615        -6276.076     0.327
   7   3p3/2  1/2  -2   3      -1.98221054         1185.001     0.340
   7   3p1/2  1/2   1   3      -2.04341432         6290.727    -0.339
   7   3p3/2  3/2  -2   3      -1.98206341         3576.652     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.702
                                      (S)             0.705
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000141

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24683445     -2312242.086    -0.990
   8   1s1/2  1/2  -1   2    -430.24702625      2312239.239     0.990
                                                     -2.847     0.000

   8   2s1/2 -1/2  -1   7     -48.02898272      -209259.816    -0.998
   8   2s1/2  1/2  -1   3     -48.04367202       209179.264     0.998
                                                    -80.552     0.000

   8   2p3/2 -3/2  -2   9     -40.09163996       -35219.314    -0.998
   8   2p3/2 -1/2  -2   4     -40.09544785       -11562.877    -0.348
   8   2p1/2 -1/2   1   5     -40.73346975       -62096.267     0.347
   8   2p3/2  1/2  -2   3     -40.09930065        11921.742     0.317
   8   2p1/2  1/2   1   3     -40.72970046        61751.221    -0.315
   8   2p3/2  3/2  -2   3     -40.10320003        35205.701     0.998
                                                      0.206     0.000

   8   3s1/2 -1/2  -1  11      -4.43294915       -29879.659    -1.000
   8   3s1/2  1/2  -1   3      -4.46787752        29910.874     1.000
                                                     31.215    -0.000

   8   3p3/2 -3/2  -2  13      -2.32916643        -4267.723    -1.000
   8   3p3/2 -1/2  -2   4      -2.33766877        -1171.790    -0.637
   8   3p1/2 -1/2   1   5      -2.43124108        -7796.147     0.637
   8   3p3/2  1/2  -2   4      -2.34811850         2302.360    -0.119
   8   3p1/2  1/2   1   4      -2.42074560         6658.492     0.119
   8   3p3/2  3/2  -2   3      -2.36323051         4274.844     1.000
                                                      0.036    -0.000

  ---------------------------------------------------------
                                                    -51.943
                                      (S)           -52.185
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003655


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0346032215
                  INT       -0.0346032215     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008397334
                  INT       -0.0008397334     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000033524
                  INT        0.0000033524     RAT   1.0000000000
 IT   2  charge   DNS       -0.0296218900
                  INT       -0.0296218900     RAT   1.0000000000
 IT   2  spin     DNS       -0.0016554528
                  INT       -0.0016554528     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002385808
                  INT       -0.0002385808     RAT   1.0000000000
 IT   3  charge   DNS       -0.0110199299
                  INT       -0.0110199299     RAT   1.0000000000
 IT   3  spin     DNS       -0.0039218825
                  INT       -0.0039218825     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000709013
                  INT       -0.0000709013     RAT   1.0000000000
 IT   4  charge   DNS        0.0013005227
                  INT        0.0013005227     RAT   1.0000000000
 IT   4  spin     DNS       -0.0024704434
                  INT       -0.0024704434     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001211068
                  INT        0.0001211068     RAT   1.0000000000
 IT   5  charge   DNS       -0.0343104285
                  INT       -0.0343104285     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006530804
                  INT       -0.0006530804     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000201730
                  INT       -0.0000201730     RAT   1.0000000000
 IT   6  charge   DNS       -0.0465809978
                  INT       -0.0465809978     RAT   1.0000000000
 IT   6  spin     DNS       -0.0033550769
                  INT       -0.0033550769     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001262810
                  INT       -0.0001262810     RAT   1.0000000000
 IT   7  charge   DNS       -0.0372167617
                  INT       -0.0372167617     RAT   1.0000000000
 IT   7  spin     DNS       -0.0054860038
                  INT       -0.0054860038     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000764927
                  INT       -0.0000764927     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221131765
                  INT       -0.0221131765     RAT   1.0000000000
 IT   8  spin     DNS        0.0016119640
                  INT        0.0016119640     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003295619
                  INT       -0.0003295619     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2353423148
 <SCF>:     TOTDOSEF    27.6590824241  TOTDOSEFX   27.6590824241

 <CHRDNS>:  TOTNOS       9.2353423148  DQ           0.2353423148
 <CHRDNS>:  TOTDOS      27.6590824241  TOTDOSX     27.6590824241


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.23534231 els.
 E_F CORRECTION     -0.00850868
 NEW FERMI ENERGY    0.72695057


  33 E= 0.7270 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1426   1.0273    0.0032  -0.0022  -0.00000  0.00000    -6.03 s      0.03
  p    1.2326   1.5226   -0.0341  -0.0082   0.00127 -0.00000     0.04 ns     0.00
  d    1.6355   0.3408   -0.0023   0.0024  -0.00586 -0.00007    -0.02 cor    0.03
  f    0.3533   0.0620   -0.0070   0.0008  -0.00142  0.00003   -0.01
 sum   3.3639   2.9528   -0.0402  -0.0072  -0.00602 -0.00005    -6.03 v+c   -6.00
 E_band         1.35593271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7270 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1545   0.5735   -0.0015  -0.0021   0.00000  0.00000   -10.62 s      0.25
  p    1.9171   0.7238   -0.1773  -0.0008   0.00208 -0.00006    -0.06 ns    -0.00
  d   14.3396   2.5292   -0.5796  -0.0140   0.04021 -0.00145    -0.25 cor    0.25
  f    0.3731   0.0706   -0.0074   0.0008  -0.00137  0.00003   -0.01
 sum  16.7842   3.8970   -0.7658  -0.0162   0.04092 -0.00148   -10.95 v+c  -10.70
 E_band         2.28664799 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7270 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1503   0.6234   -0.0008  -0.0023   0.00000  0.00000   -11.21 s      0.59
  p    1.7344   0.8044   -0.1428  -0.0023   0.00190 -0.00004    -0.02 ns    -0.00
  d   15.5974   3.5297   -0.4381  -0.0338   0.05258 -0.00067    -0.08 cor    0.59
  f    0.3633   0.0677   -0.0072   0.0008  -0.00137  0.00003   -0.01
 sum  17.8454   5.0251   -0.5889  -0.0376   0.05311 -0.00068   -11.32 v+c  -10.74
 E_band         2.97540399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7270 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1501   0.6625   -0.0013   0.0033   0.00000 -0.00000    21.65 s    -51.48
  p    1.6611   0.8596   -0.1412   0.0063   0.00203 -0.00010    -0.19 ns     0.25
  d   15.5187   4.5600   -1.2570   0.3209   0.13983 -0.00358    -2.61 cor  -51.23
  f    0.3523   0.0649   -0.0056   0.0010  -0.00131  0.00003   -0.01
 sum  17.6822   6.1471   -1.4052   0.3314   0.14055 -0.00366    18.84 v+c  -32.39
 E_band         3.65392605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7270 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2131   1.0093    0.0074  -0.0024  -0.00000  0.00000    -6.56 s      0.02
  p    1.2414   1.4993   -0.0294  -0.0079   0.00109 -0.00000     0.03 ns     0.00
  d    1.8434   0.3631   -0.0664   0.0035  -0.00723 -0.00016    -0.03 cor    0.02
  f    0.3271   0.0638   -0.0152   0.0010  -0.00164  0.00001   -0.01
 sum   3.6250   2.9354   -0.1035  -0.0059  -0.00778 -0.00014    -6.57 v+c   -6.55
 E_band         1.33456346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7270 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1923   0.5657    0.0005  -0.0020  -0.00000  0.00000    -9.64 s      0.36
  p    1.6972   0.7552   -0.1358  -0.0012   0.00142 -0.00004    -0.03 ns    -0.00
  d   11.6764   2.5113   -0.3969  -0.0228   0.02298 -0.00100    -0.14 cor    0.36
  f    0.3624   0.0721   -0.0163   0.0010  -0.00175  0.00001   -0.01
 sum  13.9283   3.9042   -0.5484  -0.0250   0.02265 -0.00102    -9.82 v+c   -9.46
 E_band         2.24714275 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7270 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1922   0.6142    0.0013  -0.0021  -0.00000  0.00000   -10.50 s      0.71
  p    1.5718   0.8307   -0.1116  -0.0024   0.00132 -0.00002    -0.00 ns    -0.00
  d   15.6455   3.5176   -0.1394  -0.0436   0.02498 -0.00049    -0.00 cor    0.70
  f    0.3503   0.0693   -0.0159   0.0010  -0.00171  0.00001   -0.01
 sum  17.7598   5.0318   -0.2655  -0.0471   0.02458 -0.00051   -10.52 v+c   -9.82
 E_band         2.93094926 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7270 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1957   0.6498    0.0011   0.0035  -0.00000 -0.00000    21.96 s    -52.18
  p    1.5324   0.8781   -0.1127   0.0062   0.00146 -0.00009    -0.17 ns     0.24
  d   18.8505   4.4999    0.1084   0.3636   0.15134 -0.00554    -3.57 cor  -51.94
  f    0.3379   0.0665   -0.0143   0.0012  -0.00164  0.00002   -0.01
 sum  20.9165   6.0943   -0.0175   0.3745   0.15115 -0.00561    18.21 v+c  -33.73
 E_band         3.58437583 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.6591   9.0000             0.1402           -0.00321
 E_band         5.09063416 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.952802925882782     
 <SCF>:   QEL    21.896951957336487     
 <SCF>:   QEL    23.025099583486423     
 <SCF>:   QEL    24.147082885899760     
 <SCF>:   QEL    12.935412634874963     
 <SCF>:   QEL    21.904171088310118     
 <SCF>:   QEL    23.031822805888464     
 <SCF>:   QEL    24.094320837219396     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95280  -0.04720   0.00000    1   0.01099  -0.00770
       2   721  22  21.89695  -0.10305   0.00000    1   0.01099  -0.00770
       3   721  23  23.02510   0.02510   0.00000    1   0.01099  -0.00770
       4   721  24  24.14708   0.14708   0.00000    1   0.01099  -0.00770
       5   721  13  12.93541  -0.06459  -0.00000    2  -0.01099   0.00770
       6   721  22  21.90417  -0.09583   0.00000    2  -0.01099   0.00770
       7   721  23  23.03182   0.03182   0.00000    2  -0.01099   0.00770
       8   721  24  24.09432   0.09432  -0.00000    2  -0.01099   0.00770

     total energy       -3090.28367857

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.760128
 *******************************************************************************

     rms-error for type  1:  V =  8.2399D-01     B =  3.2659D-03
     rms-error for type  2:  V =  3.5549D-01     B =  3.6033D-03
     rms-error for type  3:  V =  3.0526D-01     B =  7.1874D-03
     rms-error for type  4:  V =  8.6217D-01     B =  3.9589D-02
     rms-error for type  5:  V =  1.1612D+00     B =  2.8032D-03
     rms-error for type  6:  V =  3.0016D-01     B =  5.8246D-03
     rms-error for type  7:  V =  3.8608D-01     B =  8.8559D-03
     rms-error for type  8:  V =  3.5662D-01     B =  3.3778D-02
     iter.   6     average:  V =  1.1612D+00     B =  3.9589D-02

     execution time for last iteration        11.001 sec


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


 *******************************************************************************
   6 ERR 0.116E+01 0.396E-01 EF  0.72695 -0.00851 D  27.659 M   0.1402  -0.0032
     ETOT      -3090.28367857    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.606

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.319217     2     2    core     -
          Al     1  13   2  s  1/2      -6.671009     2     4    core     -
          Al     1  13   2  p  1/2      -3.915876
          Al     1  13   2  p  3/2      -3.883559     6    10    core     -

          Ti     2  22   1  s  1/2    -355.585499     2     2    core     -
          Ti     2  22   2  s  1/2     -38.081288     2     4    core     -
          Ti     2  22   2  p  1/2     -31.638695
          Ti     2  22   2  p  3/2     -31.215609     6    10    core     -
          Ti     2  22   3  s  1/2      -3.334951     2    12    core     -
          Ti     2  22   3  p  1/2      -1.654000
          Ti     2  22   3  p  3/2      -1.606207     6    18    core     -

          V      3  23   1  s  1/2    -392.001789     2     2    core     -
          V      3  23   2  s  1/2     -42.938308     2     4    core     -
          V      3  23   2  p  1/2     -36.064735
          V      3  23   2  p  3/2     -35.544315     6    10    core     -
          V      3  23   3  s  1/2      -3.900188     2    12    core     -
          V      3  23   3  p  1/2      -2.046827
          V      3  23   3  p  3/2      -1.985745     6    18    core     -

          Cr     4  24   1  s  1/2    -430.249677     2     2    core     -
          Cr     4  24   2  s  1/2     -48.045732     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740199
          Cr     4  24   2  p  3/2     -40.106134     6    10    core     -
          Cr     4  24   3  s  1/2      -4.458638     2    12    core     -
          Cr     4  24   3  p  1/2      -2.430531
          Cr     4  24   3  p  3/2      -2.353985     6    18    core     -

          Al     5  13   1  s  1/2    -109.324057     2     2    core     -
          Al     5  13   2  s  1/2      -6.671735     2     4    core     -
          Al     5  13   2  p  1/2      -3.916779
          Al     5  13   2  p  3/2      -3.884443     6    10    core     -

          Ti     6  22   1  s  1/2    -355.606620     2     2    core     -
          Ti     6  22   2  s  1/2     -38.102477     2     4    core     -
          Ti     6  22   2  p  1/2     -31.659961
          Ti     6  22   2  p  3/2     -31.236866     6    10    core     -
          Ti     6  22   3  s  1/2      -3.347538     2    12    core     -
          Ti     6  22   3  p  1/2      -1.665215
          Ti     6  22   3  p  3/2      -1.617275     6    18    core     -

          V      7  23   1  s  1/2    -392.023766     2     2    core     -
          V      7  23   2  s  1/2     -42.960203     2     4    core     -
          V      7  23   2  p  1/2     -36.086725
          V      7  23   2  p  3/2     -35.566295     6    10    core     -
          V      7  23   3  s  1/2      -3.914022     2    12    core     -
          V      7  23   3  p  1/2      -2.059512
          V      7  23   3  p  3/2      -1.998279     6    18    core     -

          Cr     8  24   1  s  1/2    -430.267353     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062993     2     4    core     -
          Cr     8  24   2  p  1/2     -40.757578
          Cr     8  24   2  p  3/2     -40.123502     6    10    core     -
          Cr     8  24   3  s  1/2      -4.469712     2    12    core     -
          Cr     8  24   3  p  1/2      -2.440791
          Cr     8  24   3  p  3/2      -2.364119     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.31923338      -345269.865    -0.997
   1   1s1/2  1/2  -1   2    -109.31920074       345269.917     0.997
                                                      0.051    -0.000

   1   2s1/2 -1/2  -1  12      -6.67102864       -23330.925    -1.000
   1   2s1/2  1/2  -1   3      -6.67098949        23330.918     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.88358240        -3542.923    -1.000
   1   2p3/2 -1/2  -2   4      -3.88356671        -1182.416    -0.332
   1   2p1/2 -1/2   1   5      -3.91586788        -6002.262     0.332
   1   2p3/2  1/2  -2   3      -3.88355103         1179.540     0.334
   1   2p1/2  1/2   1   3      -3.91588355         6005.133    -0.334
   1   2p3/2  3/2  -2   3      -3.88353537         3542.928     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.58550283     -1761373.759    -0.992
   2   1s1/2  1/2  -1   2    -355.58549472      1761373.757     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.08133224      -154141.511    -0.999
   2   2s1/2  1/2  -1   3     -38.08124461       154141.947     0.999
                                                      0.436    -0.000

   2   2p3/2 -3/2  -2  10     -31.21564483       -25850.803    -0.998
   2   2p3/2 -1/2  -2   3     -31.21562101        -8618.166    -0.333
   2   2p1/2 -1/2   1   5     -31.63868346       -45074.655     0.332
   2   2p3/2  1/2  -2   3     -31.21559719         8615.728     0.333
   2   2p1/2  1/2   1   3     -31.63870686        45077.018    -0.332
   2   2p3/2  3/2  -2   2     -31.21557338        25850.877     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.33507745       -21140.999    -1.000
   2   3s1/2  1/2  -1   3      -3.33482426        21140.944     1.000
                                                     -0.055     0.000

   2   3p3/2 -3/2  -2  14      -1.60633286        -2947.861    -1.000
   2   3p3/2 -1/2  -2   4      -1.60624879         -987.004    -0.329
   2   3p1/2 -1/2   1   5      -1.65395857        -5151.102     0.328
   2   3p3/2  1/2  -2   3      -1.60616501          978.299     0.338
   2   3p1/2  1/2   1   3      -1.65404244         5159.817    -0.338
   2   3p3/2  3/2  -2   3      -1.60608153         2947.848     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.375
                                      (S)             0.378
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000209

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.00179501     -2023757.544    -0.991
   3   1s1/2  1/2  -1   2    -392.00178231      2023757.581     0.991
                                                      0.038    -0.000

   3   2s1/2 -1/2  -1   7     -42.93841894      -180176.686    -0.998
   3   2s1/2  1/2  -1   3     -42.93819777       180177.839     0.998
                                                      1.154    -0.000

   3   2p3/2 -3/2  -2   9     -35.54440370       -30282.344    -0.998
   3   2p3/2 -1/2  -2   3     -35.54434439       -10097.041    -0.332
   3   2p1/2 -1/2   1   5     -36.06470611       -53021.910     0.331
   3   2p3/2  1/2  -2   3     -35.54428509        10091.256     0.333
   3   2p1/2  1/2   1   3     -36.06476428        53027.497    -0.332
   3   2p3/2  3/2  -2   3     -35.54422581        30282.539     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.90048044       -25299.934    -1.000
   3   3s1/2  1/2  -1   3      -3.89989642        25299.643     1.000
                                                     -0.291     0.000

   3   3p3/2 -3/2  -2  14      -1.98603253        -3578.985    -1.000
   3   3p3/2 -1/2  -2   4      -1.98583942        -1202.594    -0.325
   3   3p1/2 -1/2   1   5      -2.04673244        -6277.799     0.325
   3   3p3/2  1/2  -2   3      -1.98564753         1183.635     0.342
   3   3p1/2  1/2   1   3      -2.04692476         6296.820    -0.341
   3   3p3/2  3/2  -2   3      -1.98545683         3578.920     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.895
                                      (S)             0.900
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000203

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24959444     -2312231.128    -0.990
   4   1s1/2  1/2  -1   2    -430.24975960      2312228.471     0.990
                                                     -2.656     0.000

   4   2s1/2 -1/2  -1   7     -48.03875384      -209248.129    -0.998
   4   2s1/2  1/2  -1   3     -48.05271091       209171.416     0.998
                                                    -76.714     0.000

   4   2p3/2 -3/2  -2   9     -40.10064608       -35216.366    -0.998
   4   2p3/2 -1/2  -2   4     -40.10426398       -11570.587    -0.348
   4   2p1/2 -1/2   1   5     -40.74203010       -62083.386     0.347
   4   2p3/2  1/2  -2   3     -40.10792243        11911.339     0.317
   4   2p1/2  1/2   1   3     -40.73845120        61755.794    -0.316
   4   2p3/2  3/2  -2   3     -40.11162282        35203.403     0.998
                                                      0.196     0.000

   4   3s1/2 -1/2  -1  11      -4.44204436       -29896.103    -1.000
   4   3s1/2  1/2  -1   3      -4.47523156        29926.093     1.000
                                                     29.990    -0.000

   4   3p3/2 -3/2  -2  13      -2.33780781        -4271.423    -1.000
   4   3p3/2 -1/2  -2   4      -2.34599756        -1175.257    -0.626
   4   3p1/2 -1/2   1   5      -2.43854224        -7799.815     0.626
   4   3p3/2  1/2  -2   4      -2.35600066         2245.665    -0.095
   4   3p1/2  1/2   1   4      -2.42849521         6722.608     0.095
   4   3p3/2  3/2  -2   3      -2.37016422         4278.259     1.000
                                                      0.037    -0.000

  ---------------------------------------------------------
                                                    -49.147
                                      (S)           -49.380
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003779

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.32407281      -345272.051    -0.997
   5   1s1/2  1/2  -1   2    -109.32404153       345272.094     0.997
                                                      0.043    -0.000

   5   2s1/2 -1/2  -1  12      -6.67175358       -23339.218    -1.000
   5   2s1/2  1/2  -1   3      -6.67171649        23339.211     1.000
                                                     -0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.88446503        -3544.880    -1.000
   5   2p3/2 -1/2  -2   4      -3.88445023        -1182.986    -0.332
   5   2p1/2 -1/2   1   5      -3.91677154        -6005.630     0.332
   5   2p3/2  1/2  -2   3      -3.88443544         1180.274     0.334
   5   2p1/2  1/2   1   3      -3.91678632         6008.338    -0.334
   5   2p3/2  3/2  -2   3      -3.88442067         3544.885     1.000
                                                      0.000     0.000

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


          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    -355.60662417     -1761372.926    -0.992
   6   1s1/2  1/2  -1   2    -355.60661608      1761372.932     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.10253655      -154145.389    -0.999
   6   2s1/2  1/2  -1   3     -38.10241836       154145.993     0.999
                                                      0.604    -0.000

   6   2p3/2 -3/2  -2  10     -31.23691381       -25851.334    -0.998
   6   2p3/2 -1/2  -2   3     -31.23688188        -8618.763    -0.333
   6   2p1/2 -1/2   1   5     -31.65994500       -45075.160     0.332
   6   2p3/2  1/2  -2   3     -31.23684996         8615.495     0.333
   6   2p1/2  1/2   1   3     -31.65997636        45078.325    -0.332
   6   2p3/2  3/2  -2   2     -31.23681804        25851.436     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.34771210       -21175.836    -1.000
   6   3s1/2  1/2  -1   3      -3.34736306        21175.789     1.000
                                                     -0.047     0.000

   6   3p3/2 -3/2  -2  14      -1.61744908        -2955.611    -1.000
   6   3p3/2 -1/2  -2   4      -1.61733276         -991.275    -0.327
   6   3p1/2 -1/2   1   5      -1.66515758        -5162.683     0.327
   6   3p3/2  1/2  -2   3      -1.61721700          979.254     0.340
   6   3p1/2  1/2   1   3      -1.66527344         5174.714    -0.339
   6   3p3/2  3/2  -2   3      -1.61710179         2955.598     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.559
                                      (S)             0.563
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000269

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.02377226     -2023756.887    -0.991
   7   1s1/2  1/2  -1   2    -392.02375992      2023756.933     0.991
                                                      0.045    -0.000

   7   2s1/2 -1/2  -1   7     -42.96033579      -180180.729    -0.998
   7   2s1/2  1/2  -1   3     -42.96007019       180182.131     0.998
                                                      1.401    -0.000

   7   2p3/2 -3/2  -2   9     -35.56640137       -30282.912    -0.998
   7   2p3/2 -1/2  -2   3     -35.56633044       -10097.804    -0.332
   7   2p1/2 -1/2   1   5     -36.08669069       -53022.347     0.331
   7   2p3/2  1/2  -2   3     -35.56625952        10090.887     0.333
   7   2p1/2  1/2   1   3     -36.08676022        53029.025    -0.332
   7   2p3/2  3/2  -2   3     -35.56618863        30283.148     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.91437413       -25334.831    -1.000
   7   3s1/2  1/2  -1   3      -3.91367072        25334.485     1.000
                                                     -0.347     0.000

   7   3p3/2 -3/2  -2  14      -1.99862596        -3586.923    -1.000
   7   3p3/2 -1/2  -2   4      -1.99839317        -1207.226    -0.323
   7   3p1/2 -1/2   1   5      -2.05939758        -6289.389     0.323
   7   3p3/2  1/2  -2   3      -1.99816215         1184.407     0.343
   7   3p1/2  1/2   1   3      -2.05962912         6312.285    -0.343
   7   3p3/2  3/2  -2   3      -1.99793285         3586.844     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.094
                                      (S)             1.100
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000215

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26726831     -2312231.193    -0.990
   8   1s1/2  1/2  -1   2    -430.26743721      2312228.481     0.990
                                                     -2.712     0.000

   8   2s1/2 -1/2  -1   7     -48.05586646      -209252.856    -0.998
   8   2s1/2  1/2  -1   3     -48.07012085       209174.510     0.998
                                                    -78.345     0.000

   8   2p3/2 -3/2  -2   9     -40.11789753       -35217.112    -0.998
   8   2p3/2 -1/2  -2   4     -40.12159158       -11567.348    -0.348
   8   2p1/2 -1/2   1   5     -40.75944948       -62087.717     0.347
   8   2p3/2  1/2  -2   3     -40.12532790        11915.356     0.317
   8   2p1/2  1/2   1   3     -40.75579440        61753.147    -0.316
   8   2p3/2  3/2  -2   3     -40.12910799        35203.874     0.998
                                                      0.200     0.000

   8   3s1/2 -1/2  -1  11      -4.45276390       -29924.146    -1.000
   8   3s1/2  1/2  -1   3      -4.48666026        29954.696     1.000
                                                     30.550    -0.000

   8   3p3/2 -3/2  -2  13      -2.34759169        -4277.909    -1.000
   8   3p3/2 -1/2  -2   4      -2.35591496        -1176.041    -0.630
   8   3p1/2 -1/2   1   5      -2.44901863        -7812.487     0.630
   8   3p3/2  1/2  -2   4      -2.36610519         2270.800    -0.104
   8   3p1/2  1/2   1   4      -2.43878376         6710.807     0.104
   8   3p3/2  3/2  -2   3      -2.38064741         4284.861     1.000
                                                      0.032    -0.000

  ---------------------------------------------------------
                                                    -50.275
                                      (S)           -50.507
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003453


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0340796322
                  INT       -0.0340796322     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007907849
                  INT       -0.0007907849     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000010557
                  INT        0.0000010557     RAT   1.0000000000
 IT   2  charge   DNS       -0.0284233429
                  INT       -0.0284233429     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019877977
                  INT       -0.0019877977     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002144725
                  INT       -0.0002144725     RAT   1.0000000000
 IT   3  charge   DNS       -0.0108413772
                  INT       -0.0108413772     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041507185
                  INT       -0.0041507185     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000422334
                  INT       -0.0000422334     RAT   1.0000000000
 IT   4  charge   DNS        0.0011061767
                  INT        0.0011061767     RAT   1.0000000000
 IT   4  spin     DNS       -0.0025504660
                  INT       -0.0025504660     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001490757
                  INT        0.0001490757     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338838193
                  INT       -0.0338838193     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006357244
                  INT       -0.0006357244     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000224538
                  INT       -0.0000224538     RAT   1.0000000000
 IT   6  charge   DNS       -0.0461237585
                  INT       -0.0461237585     RAT   1.0000000000
 IT   6  spin     DNS       -0.0033183737
                  INT       -0.0033183737     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001320440
                  INT       -0.0001320440     RAT   1.0000000000
 IT   7  charge   DNS       -0.0365218483
                  INT       -0.0365218483     RAT   1.0000000000
 IT   7  spin     DNS       -0.0053766964
                  INT       -0.0053766964     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000772360
                  INT       -0.0000772360     RAT   1.0000000000
 IT   8  charge   DNS       -0.0193598352
                  INT       -0.0193598352     RAT   1.0000000000
 IT   8  spin     DNS        0.0018820295
                  INT        0.0018820295     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002752839
                  INT       -0.0002752839     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2744133010
 <SCF>:     TOTDOSEF    28.1841538292  TOTDOSEFX   28.1841538292

 <CHRDNS>:  TOTNOS       9.2744133010  DQ           0.2744133010
 <CHRDNS>:  TOTDOS      28.1841538292  TOTDOSX     28.1841538292


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.27441330 els.
 E_F CORRECTION     -0.00973644
 NEW FERMI ENERGY    0.71721413


  33 E= 0.7172 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1447   1.0282    0.0033  -0.0022  -0.00000  0.00000    -5.82 s      0.05
  p    1.2803   1.5133   -0.0361  -0.0080   0.00134  0.00000     0.04 ns     0.00
  d    1.6408   0.3342   -0.0010   0.0023  -0.00623 -0.00008    -0.02 cor    0.05
  f    0.3548   0.0612   -0.0071   0.0008  -0.00157  0.00002   -0.01
 sum   3.4206   2.9369   -0.0409  -0.0070  -0.00646 -0.00005    -5.82 v+c   -5.77
 E_band         1.32713502 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7172 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1586   0.5712   -0.0014  -0.0021   0.00000  0.00000   -10.36 s      0.38
  p    2.0055   0.7108   -0.1824  -0.0005   0.00233 -0.00006    -0.07 ns    -0.00
  d   14.3370   2.5554   -0.5760  -0.0163   0.04791 -0.00142    -0.24 cor    0.38
  f    0.3747   0.0694   -0.0075   0.0008  -0.00152  0.00003   -0.01
 sum  16.8758   3.9069   -0.7673  -0.0181   0.04872 -0.00146   -10.68 v+c  -10.31
 E_band         2.26328416 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7172 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1549   0.6185   -0.0007  -0.0022   0.00000  0.00000   -11.05 s      0.90
  p    1.8286   0.7862   -0.1500  -0.0020   0.00215 -0.00004    -0.03 ns    -0.01
  d   15.6464   3.5439   -0.3879  -0.0369   0.05560 -0.00058    -0.04 cor    0.90
  f    0.3636   0.0664   -0.0073   0.0008  -0.00151  0.00003   -0.01
 sum  17.9935   5.0151   -0.5459  -0.0403   0.05624 -0.00060   -11.13 v+c  -10.23
 E_band         2.93359838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7172 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1552   0.6552   -0.0013   0.0031   0.00000 -0.00000    20.44 s    -49.38
  p    1.7617   0.8362   -0.1502   0.0062   0.00229 -0.00010    -0.19 ns     0.23
  d   15.7799   4.5515   -1.1577   0.3161   0.14467 -0.00360    -2.62 cor  -49.15
  f    0.3517   0.0636   -0.0058   0.0010  -0.00144  0.00003   -0.01
 sum  18.0485   6.1064   -1.3150   0.3263   0.14552 -0.00367    17.62 v+c  -31.53
 E_band         3.58903704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7172 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2158   1.0137    0.0074  -0.0023  -0.00000  0.00000    -6.30 s      0.04
  p    1.2791   1.4980   -0.0318  -0.0076   0.00114 -0.00000     0.03 ns     0.00
  d    1.8415   0.3567   -0.0646   0.0033  -0.00749 -0.00015    -0.03 cor    0.04
  f    0.3275   0.0626   -0.0144   0.0010  -0.00173  0.00001   -0.01
 sum   3.6638   2.9311   -0.1035  -0.0057  -0.00808 -0.00014    -6.32 v+c   -6.28
 E_band         1.30872954 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7172 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1969   0.5632    0.0005  -0.0019  -0.00000  0.00000    -9.34 s      0.56
  p    1.7689   0.7423   -0.1412  -0.0009   0.00156 -0.00004    -0.04 ns    -0.00
  d   11.9554   2.5360   -0.3747  -0.0232   0.02633 -0.00103    -0.15 cor    0.56
  f    0.3616   0.0705   -0.0155   0.0010  -0.00184  0.00001   -0.01
 sum  14.2829   3.9120   -0.5309  -0.0250   0.02605 -0.00106    -9.54 v+c   -8.98
 E_band         2.22395667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7172 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1973   0.6091    0.0013  -0.0021  -0.00000  0.00000   -10.28 s      1.10
  p    1.6483   0.8127   -0.1185  -0.0021   0.00146 -0.00003    -0.01 ns    -0.01
  d   16.0234   3.5361   -0.1136  -0.0451   0.02914 -0.00048     0.00 cor    1.09
  f    0.3486   0.0676   -0.0151   0.0010  -0.00179  0.00001   -0.01
 sum  18.2177   5.0256   -0.2459  -0.0483   0.02881 -0.00050   -10.29 v+c   -9.20
 E_band         2.89374601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7172 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2010   0.6439    0.0011   0.0034  -0.00000 -0.00000    21.23 s    -50.51
  p    1.6104   0.8578   -0.1204   0.0063   0.00162 -0.00009    -0.17 ns     0.23
  d   19.2318   4.5967    0.0843   0.3644   0.16918 -0.00505    -3.41 cor  -50.27
  f    0.3361   0.0649   -0.0135   0.0012  -0.00172  0.00002   -0.01
 sum  21.3793   6.1633   -0.0486   0.3752   0.16908 -0.00512    17.64 v+c  -32.64
 E_band         3.58442313 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.1842   9.0000             0.1379           -0.00309
 E_band         5.02850758 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.936937150410154     
 <SCF>:   QEL    21.906910694945640     
 <SCF>:   QEL    23.015080415980474     
 <SCF>:   QEL    24.106445154546005     
 <SCF>:   QEL    12.931084016545599     
 <SCF>:   QEL    21.912013481556990     
 <SCF>:   QEL    23.025584196944287     
 <SCF>:   QEL    24.163289654449333     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93694  -0.06306  -0.00000    1  -0.00584   0.00409
       2   721  22  21.90691  -0.09309  -0.00000    1  -0.00584   0.00409
       3   721  23  23.01508   0.01508  -0.00000    1  -0.00584   0.00409
       4   721  24  24.10645   0.10645   0.00000    1  -0.00584   0.00409
       5   721  13  12.93108  -0.06892  -0.00000    2   0.00584  -0.00409
       6   721  22  21.91201  -0.08799  -0.00000    2   0.00584  -0.00409
       7   721  23  23.02558   0.02558  -0.00000    2   0.00584  -0.00409
       8   721  24  24.16329   0.16329   0.00000    2   0.00584  -0.00409

     total energy       -3090.29244633

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.757087
 *******************************************************************************

     rms-error for type  1:  V =  7.6862D-01     B =  2.7951D-03
     rms-error for type  2:  V =  1.3687D-01     B =  3.6123D-03
     rms-error for type  3:  V =  3.2218D-01     B =  6.7579D-03
     rms-error for type  4:  V =  5.2594D-01     B =  3.5847D-02
     rms-error for type  5:  V =  1.2817D+00     B =  2.3594D-03
     rms-error for type  6:  V =  2.9462D-01     B =  5.0328D-03
     rms-error for type  7:  V =  1.5827D-01     B =  7.8651D-03
     rms-error for type  8:  V =  8.6226D-01     B =  3.1008D-02
     iter.   7     average:  V =  1.2817D+00     B =  3.5847D-02

     execution time for last iteration        11.012 sec


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


 *******************************************************************************
   7 ERR 0.128E+01 0.358E-01 EF  0.71721 -0.00974 D  28.184 M   0.1379  -0.0031
     ETOT      -3090.29244633    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.615

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.330730     2     2    core     -
          Al     1  13   2  s  1/2      -6.682110     2     4    core     -
          Al     1  13   2  p  1/2      -3.926911
          Al     1  13   2  p  3/2      -3.894588     6    10    core     -

          Ti     2  22   1  s  1/2    -355.601262     2     2    core     -
          Ti     2  22   2  s  1/2     -38.097193     2     4    core     -
          Ti     2  22   2  p  1/2     -31.654657
          Ti     2  22   2  p  3/2     -31.231564     6    10    core     -
          Ti     2  22   3  s  1/2      -3.344586     2    12    core     -
          Ti     2  22   3  p  1/2      -1.662921
          Ti     2  22   3  p  3/2      -1.615046     6    18    core     -

          V      3  23   1  s  1/2    -392.018135     2     2    core     -
          V      3  23   2  s  1/2     -42.955019     2     4    core     -
          V      3  23   2  p  1/2     -36.081501
          V      3  23   2  p  3/2     -35.561073     6    10    core     -
          V      3  23   3  s  1/2      -3.909542     2    12    core     -
          V      3  23   3  p  1/2      -2.055454
          V      3  23   3  p  3/2      -1.994268     6    18    core     -

          Cr     4  24   1  s  1/2    -430.257132     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057370     2     4    core     -
          Cr     4  24   2  p  1/2     -40.751392
          Cr     4  24   2  p  3/2     -40.117358     6    10    core     -
          Cr     4  24   3  s  1/2      -4.467112     2    12    core     -
          Cr     4  24   3  p  1/2      -2.438375
          Cr     4  24   3  p  3/2      -2.361736     6    18    core     -

          Al     5  13   1  s  1/2    -109.339237     2     2    core     -
          Al     5  13   2  s  1/2      -6.686251     2     4    core     -
          Al     5  13   2  p  1/2      -3.931239
          Al     5  13   2  p  3/2      -3.898895     6    10    core     -

          Ti     6  22   1  s  1/2    -355.622457     2     2    core     -
          Ti     6  22   2  s  1/2     -38.118710     2     4    core     -
          Ti     6  22   2  p  1/2     -31.676214
          Ti     6  22   2  p  3/2     -31.253115     6    10    core     -
          Ti     6  22   3  s  1/2      -3.357999     2    12    core     -
          Ti     6  22   3  p  1/2      -1.674984
          Ti     6  22   3  p  3/2      -1.626966     6    18    core     -

          V      7  23   1  s  1/2    -392.039007     2     2    core     -
          V      7  23   2  s  1/2     -42.976070     2     4    core     -
          V      7  23   2  p  1/2     -36.102603
          V      7  23   2  p  3/2     -35.582169     6    10    core     -
          V      7  23   3  s  1/2      -3.923414     2    12    core     -
          V      7  23   3  p  1/2      -2.068235
          V      7  23   3  p  3/2      -2.006910     6    18    core     -

          Cr     8  24   1  s  1/2    -430.271992     2     2    core     -
          Cr     8  24   2  s  1/2     -48.072046     2     4    core     -
          Cr     8  24   2  p  1/2     -40.766140
          Cr     8  24   2  p  3/2     -40.132099     6    10    core     -
          Cr     8  24   3  s  1/2      -4.476805     2    12    core     -
          Cr     8  24   3  p  1/2      -2.447340
          Cr     8  24   3  p  3/2      -2.370590     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.33074950      -345270.721    -0.997
   1   1s1/2  1/2  -1   2    -109.33071053       345270.783     0.997
                                                      0.062    -0.000

   1   2s1/2 -1/2  -1  12      -6.68213357       -23333.907    -1.000
   1   2s1/2  1/2  -1   3      -6.68208679        23333.900     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.89461573        -3543.575    -1.000
   1   2p3/2 -1/2  -2   4      -3.89459696        -1182.916    -0.332
   1   2p1/2 -1/2   1   5      -3.92690117        -6003.069     0.331
   1   2p3/2  1/2  -2   3      -3.89457821         1179.478     0.335
   1   2p1/2  1/2   1   3      -3.92691991         6006.502    -0.335
   1   2p3/2  3/2  -2   3      -3.89455949         3543.582     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.60126675     -1761372.985    -0.992
   2   1s1/2  1/2  -1   2    -355.60125725      1761372.981     0.992
                                                     -0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.09724647      -154144.961    -0.999
   2   2s1/2  1/2  -1   3     -38.09713984       154145.494     0.999
                                                      0.533    -0.000

   2   2p3/2 -3/2  -2  10     -31.23160755       -25851.252    -0.998
   2   2p3/2 -1/2  -2   3     -31.23157861        -8618.581    -0.333
   2   2p1/2 -1/2   1   5     -31.65464319       -45075.159     0.332
   2   2p3/2  1/2  -2   3     -31.23154967         8615.618     0.333
   2   2p1/2  1/2   1   3     -31.65467163        45078.030    -0.332
   2   2p3/2  3/2  -2   2     -31.23152074        25851.343     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.34474032       -21162.620    -1.000
   2   3s1/2  1/2  -1   3      -3.34443156        21162.557     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.61519944        -2952.692    -1.000
   2   3p3/2 -1/2  -2   4      -1.61509679         -989.587    -0.328
   2   3p1/2 -1/2   1   5      -1.66286980        -5158.407     0.327
   2   3p3/2  1/2  -2   3      -1.61499458          978.968     0.339
   2   3p1/2  1/2   1   3      -1.66297213         5169.038    -0.339
   2   3p3/2  3/2  -2   3      -1.61489280         2952.676     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.461
                                      (S)             0.465
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000253

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.01814229     -2023756.225    -0.991
   3   1s1/2  1/2  -1   2    -392.01812722      2023756.270     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.95515536      -180180.650    -0.998
   3   2s1/2  1/2  -1   3     -42.95488280       180182.075     0.998
                                                      1.425    -0.000

   3   2p3/2 -3/2  -2   9     -35.56118233       -30282.807    -0.998
   3   2p3/2 -1/2  -2   3     -35.56110930       -10097.872    -0.332
   3   2p1/2 -1/2   1   5     -36.08146522       -53022.061     0.331
   3   2p3/2  1/2  -2   3     -35.56103629        10090.750     0.333
   3   2p1/2  1/2   1   3     -36.08153683        53028.939    -0.332
   3   2p3/2  3/2  -2   3     -35.56096329        30283.048     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  11      -3.90990141       -25326.642    -1.000
   3   3s1/2  1/2  -1   3      -3.90918213        25326.281     1.000
                                                     -0.361     0.000

   3   3p3/2 -3/2  -2  14      -1.99462294        -3584.879    -1.000
   3   3p3/2 -1/2  -2   4      -1.99438478        -1206.817    -0.323
   3   3p1/2 -1/2   1   5      -2.05533719        -6285.651     0.323
   3   3p3/2  1/2  -2   3      -1.99414847         1183.470     0.343
   3   3p1/2  1/2   1   3      -2.05557403         6309.076    -0.343
   3   3p3/2  3/2  -2   3      -1.99391396         3584.798     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.104
                                      (S)             1.110
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000246

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25705679     -2312224.094    -0.990
   4   1s1/2  1/2  -1   2    -430.25720682      2312221.537     0.990
                                                     -2.557     0.000

   4   2s1/2 -1/2  -1   7     -48.05056965      -209242.174    -0.998
   4   2s1/2  1/2  -1   3     -48.06417080       209167.306     0.998
                                                    -74.868     0.000

   4   2p3/2 -3/2  -2   9     -40.11201268       -35214.710    -0.998
   4   2p3/2 -1/2  -2   4     -40.11553783       -11574.283    -0.347
   4   2p1/2 -1/2   1   5     -40.75317429       -62076.688     0.346
   4   2p3/2  1/2  -2   3     -40.11910147        11906.200     0.318
   4   2p1/2  1/2   1   3     -40.74968829        61757.613    -0.317
   4   2p3/2  3/2  -2   3     -40.12270489        35202.060     0.998
                                                      0.191     0.000

   4   3s1/2 -1/2  -1  11      -4.45094347       -29918.905    -1.000
   4   3s1/2  1/2  -1   3      -4.48328028        29948.323     1.000
                                                     29.418    -0.000

   4   3p3/2 -3/2  -2  13      -2.34597472        -4276.664    -1.000
   4   3p3/2 -1/2  -2   4      -2.35401040        -1178.221    -0.620
   4   3p1/2 -1/2   1   5      -2.44612388        -7807.356     0.620
   4   3p3/2  1/2  -2   4      -2.36379315         2219.256    -0.083
   4   3p1/2  1/2   1   4      -2.43629811         6759.659     0.083
   4   3p3/2  3/2  -2   3      -2.37749913         4283.361     1.000
                                                      0.034    -0.000

  ---------------------------------------------------------
                                                    -47.781
                                      (S)           -48.007
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003637

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.33925583      -345273.067    -0.997
   5   1s1/2  1/2  -1   2    -109.33921826       345273.120     0.997
                                                      0.053    -0.000

   5   2s1/2 -1/2  -1  12      -6.68627340       -23342.665    -1.000
   5   2s1/2  1/2  -1   3      -6.68622887        23342.657     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.89892209        -3545.646    -1.000
   5   2p3/2 -1/2  -2   4      -3.89890430        -1183.517    -0.332
   5   2p1/2 -1/2   1   5      -3.93122983        -6006.635     0.332
   5   2p3/2  1/2  -2   3      -3.89888653         1180.257     0.335
   5   2p1/2  1/2   1   3      -3.93124760         6009.889    -0.334
   5   2p3/2  3/2  -2   3      -3.89886877         3545.652     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.62246216     -1761371.938    -0.992
   6   1s1/2  1/2  -1   2    -355.62245247      1761371.946     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.11878336      -154148.118    -0.999
   6   2s1/2  1/2  -1   3     -38.11863763       154148.863     0.999
                                                      0.746    -0.000

   6   2p3/2 -3/2  -2  10     -31.25317379       -25851.635    -0.998
   6   2p3/2 -1/2  -2   3     -31.25313444        -8619.248    -0.333
   6   2p1/2 -1/2   1   5     -31.67619486       -45075.303     0.332
   6   2p3/2  1/2  -2   3     -31.25309511         8615.220     0.333
   6   2p1/2  1/2   1   3     -31.67623349        45079.202    -0.332
   6   2p3/2  3/2  -2   2     -31.25305578        25851.762     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.35821386       -21196.427    -1.000
   6   3s1/2  1/2  -1   3      -3.35778393        21196.368     1.000
                                                     -0.059     0.000

   6   3p3/2 -3/2  -2  14      -1.62717986        -2960.255    -1.000
   6   3p3/2 -1/2  -2   4      -1.62703644         -994.247    -0.325
   6   3p1/2 -1/2   1   5      -1.67491320        -5169.209     0.325
   6   3p3/2  1/2  -2   3      -1.62689387          979.442     0.341
   6   3p1/2  1/2   1   3      -1.67505589         5184.026    -0.341
   6   3p3/2  3/2  -2   3      -1.62675213         2960.238     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.689
                                      (S)             0.695
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000327

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.03901396     -2023755.384    -0.991
   7   1s1/2  1/2  -1   2    -392.03899912      2023755.440     0.991
                                                      0.056    -0.000

   7   2s1/2 -1/2  -1   7     -42.97623532      -180183.678    -0.998
   7   2s1/2  1/2  -1   3     -42.97590501       180185.423     0.998
                                                      1.744    -0.000

   7   2p3/2 -3/2  -2   9     -35.58230080       -30283.184    -0.998
   7   2p3/2 -1/2  -2   3     -35.58221263       -10098.746    -0.332
   7   2p1/2 -1/2   1   5     -36.10256019       -53022.015     0.331
   7   2p3/2  1/2  -2   3     -35.58212449        10090.148     0.333
   7   2p1/2  1/2   1   3     -36.10264662        53030.314    -0.332
   7   2p3/2  3/2  -2   3     -35.58203639        30283.478     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.92385090       -25359.056    -1.000
   7   3s1/2  1/2  -1   3      -3.92297799        25358.618     1.000
                                                     -0.438     0.000

   7   3p3/2 -3/2  -2  14      -2.00733969        -3592.302    -1.000
   7   3p3/2 -1/2  -2   4      -2.00705036        -1211.862    -0.321
   7   3p1/2 -1/2   1   5      -2.06809448        -6295.757     0.320
   7   3p3/2  1/2  -2   3      -2.00676375         1183.552     0.346
   7   3p1/2  1/2   1   3      -2.06838174         6324.164    -0.345
   7   3p3/2  3/2  -2   3      -2.00647979         3592.202     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.355
                                      (S)             1.362
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000263

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27191508     -2312224.072    -0.990
   8   1s1/2  1/2  -1   2    -430.27206985      2312221.444     0.990
                                                     -2.628     0.000

   8   2s1/2 -1/2  -1   7     -48.06505565      -209245.949    -0.998
   8   2s1/2  1/2  -1   3     -48.07903832       209168.989     0.998
                                                    -76.960     0.000

   8   2p3/2 -3/2  -2   9     -40.12660352       -35215.288    -0.998
   8   2p3/2 -1/2  -2   4     -40.13022645       -11569.994    -0.348
   8   2p1/2 -1/2   1   5     -40.76797350       -62081.606     0.347
   8   2p3/2  1/2  -2   3     -40.13389004        11911.224     0.317
   8   2p1/2  1/2   1   3     -40.76438972        61753.575    -0.316
   8   2p3/2  3/2  -2   3     -40.13759569        35202.284     0.998
                                                      0.196     0.000

   8   3s1/2 -1/2  -1  11      -4.46018533       -29942.858    -1.000
   8   3s1/2  1/2  -1   3      -4.49342599        29973.034     1.000
                                                     30.176    -0.000

   8   3p3/2 -3/2  -2  13      -2.35438483        -4282.267    -1.000
   8   3p3/2 -1/2  -2   4      -2.36259079        -1178.291    -0.626
   8   3p1/2 -1/2   1   5      -2.45536305        -7818.991     0.625
   8   3p3/2  1/2  -2   4      -2.37261256         2250.307    -0.095
   8   3p1/2  1/2   1   4      -2.44529725         6740.146     0.095
   8   3p3/2  3/2  -2   3      -2.38679742         4289.126     1.000
                                                      0.029    -0.000

  ---------------------------------------------------------
                                                    -49.186
                                      (S)           -49.412
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003345


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0327362269
                  INT       -0.0327362269     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007160793
                  INT       -0.0007160793     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000053958
                  INT        0.0000053958     RAT   1.0000000000
 IT   2  charge   DNS       -0.0303812171
                  INT       -0.0303812171     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011972546
                  INT       -0.0011972546     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002572204
                  INT       -0.0002572204     RAT   1.0000000000
 IT   3  charge   DNS       -0.0099795213
                  INT       -0.0099795213     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034792298
                  INT       -0.0034792298     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001019220
                  INT       -0.0001019220     RAT   1.0000000000
 IT   4  charge   DNS        0.0049123955
                  INT        0.0049123955     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011424207
                  INT       -0.0011424207     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000816686
                  INT        0.0000816686     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329340570
                  INT       -0.0329340570     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005296488
                  INT       -0.0005296488     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000128070
                  INT       -0.0000128070     RAT   1.0000000000
 IT   6  charge   DNS       -0.0449730282
                  INT       -0.0449730282     RAT   1.0000000000
 IT   6  spin     DNS       -0.0027295561
                  INT       -0.0027295561     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001443738
                  INT       -0.0001443738     RAT   1.0000000000
 IT   7  charge   DNS       -0.0339677189
                  INT       -0.0339677189     RAT   1.0000000000
 IT   7  spin     DNS       -0.0050016680
                  INT       -0.0050016680     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000819156
                  INT       -0.0000819156     RAT   1.0000000000
 IT   8  charge   DNS       -0.0162736561
                  INT       -0.0162736561     RAT   1.0000000000
 IT   8  spin     DNS        0.0023817813
                  INT        0.0023817813     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002997287
                  INT       -0.0002997287     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1320360647
 <SCF>:     TOTDOSEF    30.0419035583  TOTDOSEFX   30.0419035583

 <CHRDNS>:  TOTNOS       9.1320360647  DQ           0.1320360647
 <CHRDNS>:  TOTDOS      30.0419035583  TOTDOSX     30.0419035583


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.13203606 els.
 E_F CORRECTION     -0.00439506
 NEW FERMI ENERGY    0.71281906


  33 E= 0.7128 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1513   1.0302    0.0018  -0.0021  -0.00000  0.00000    -5.65 s      0.05
  p    1.4516   1.5119   -0.0572  -0.0076   0.00146  0.00000     0.04 ns     0.00
  d    1.6377   0.3324   -0.0106   0.0023  -0.00600 -0.00008    -0.02 cor    0.05
  f    0.3661   0.0608   -0.0100   0.0008  -0.00142  0.00002   -0.01
 sum   3.6067   2.9352   -0.0761  -0.0066  -0.00597 -0.00005    -5.65 v+c   -5.59
 E_band         1.31489187 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7128 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1743   0.5698   -0.0030  -0.0020   0.00000  0.00000   -10.06 s      0.47
  p    2.3842   0.7022   -0.2151   0.0000   0.00225 -0.00006    -0.08 ns    -0.00
  d   15.1556   2.5662   -0.5563  -0.0165   0.03530 -0.00133    -0.22 cor    0.46
  f    0.3878   0.0689   -0.0108   0.0008  -0.00135  0.00002   -0.01
 sum  18.1019   3.9070   -0.7852  -0.0177   0.03620 -0.00137   -10.37 v+c   -9.91
 E_band         2.24966681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7128 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1697   0.6158   -0.0023  -0.0022   0.00000  0.00000   -10.81 s      1.11
  p    2.1820   0.7753   -0.1857  -0.0015   0.00222 -0.00005    -0.04 ns    -0.01
  d   16.8758   3.5553   -0.4363  -0.0372   0.05092 -0.00054    -0.03 cor    1.10
  f    0.3752   0.0658   -0.0104   0.0008  -0.00134  0.00002   -0.01
 sum  19.6027   5.0123   -0.6348  -0.0401   0.05180 -0.00056   -10.89 v+c   -9.79
 E_band         2.91521420 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7128 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1697   0.6514   -0.0031   0.0030   0.00000 -0.00000    19.79 s    -48.01
  p    2.1052   0.8229   -0.1900   0.0065   0.00247 -0.00011    -0.19 ns     0.23
  d   16.9548   4.5635   -1.4164   0.3136   0.15595 -0.00358    -2.61 cor  -47.78
  f    0.3624   0.0629   -0.0088   0.0010  -0.00127  0.00003   -0.01
 sum  19.5921   6.1008   -1.6182   0.3241   0.15715 -0.00366    16.98 v+c  -30.80
 E_band         3.56640195 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7128 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2184   1.0181    0.0048  -0.0023  -0.00000  0.00000    -6.10 s      0.04
  p    1.4334   1.5019   -0.0507  -0.0073   0.00115 -0.00000     0.03 ns     0.00
  d    1.8871   0.3553   -0.0607   0.0032  -0.00776 -0.00015    -0.03 cor    0.04
  f    0.3467   0.0623   -0.0167   0.0009  -0.00166  0.00001   -0.01
 sum   3.8856   2.9377   -0.1232  -0.0054  -0.00828 -0.00013    -6.12 v+c   -6.07
 E_band         1.29831578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7128 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2091   0.5621   -0.0018  -0.0019   0.00000  0.00000    -9.10 s      0.69
  p    2.0780   0.7349   -0.1708  -0.0005   0.00161 -0.00004    -0.04 ns    -0.01
  d   12.5182   2.5601   -0.4463  -0.0234   0.02283 -0.00098    -0.14 cor    0.69
  f    0.3820   0.0699   -0.0181   0.0010  -0.00175  0.00001   -0.01
 sum  15.1873   3.9270   -0.6369  -0.0248   0.02269 -0.00101    -9.29 v+c   -8.60
 E_band         2.21930822 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7128 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2089   0.6066   -0.0010  -0.0021   0.00000  0.00000   -10.09 s      1.36
  p    1.9393   0.8026   -0.1490  -0.0017   0.00154 -0.00003    -0.01 ns    -0.01
  d   16.6770   3.5596   -0.2502  -0.0455   0.02640 -0.00042     0.02 cor    1.36
  f    0.3677   0.0669   -0.0175   0.0010  -0.00170  0.00001   -0.01
 sum  19.1929   5.0357   -0.4176  -0.0483   0.02624 -0.00044   -10.09 v+c   -8.74
 E_band         2.88379099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7128 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2125   0.6397   -0.0015   0.0033   0.00000 -0.00000    20.75 s    -49.41
  p    1.8975   0.8445   -0.1540   0.0065   0.00175 -0.00009    -0.17 ns     0.23
  d   19.8367   4.5894   -0.2030   0.3643   0.16510 -0.00506    -3.42 cor  -49.19
  f    0.3541   0.0641   -0.0158   0.0012  -0.00162  0.00002   -0.01
 sum  22.3007   6.1377   -0.3742   0.3753   0.16523 -0.00513    17.14 v+c  -32.04
 E_band         3.55166756 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.0419   9.0000             0.1377           -0.00303
 E_band         4.99824851 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.935244378162645     
 <SCF>:   QEL    21.906986331065042     
 <SCF>:   QEL    23.012253465001432     
 <SCF>:   QEL    24.100763818445358     
 <SCF>:   QEL    12.937678746369615     
 <SCF>:   QEL    21.926990268128858     
 <SCF>:   QEL    23.035735736704989     
 <SCF>:   QEL    24.137741143441374     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93524  -0.06476  -0.00000    1  -0.00855   0.00599
       2   721  22  21.90699  -0.09301   0.00000    1  -0.00855   0.00599
       3   721  23  23.01225   0.01225  -0.00000    1  -0.00855   0.00599
       4   721  24  24.10076   0.10076  -0.00000    1  -0.00855   0.00599
       5   721  13  12.93768  -0.06232   0.00000    2   0.00855  -0.00599
       6   721  22  21.92699  -0.07301   0.00000    2   0.00855  -0.00599
       7   721  23  23.03574   0.03574  -0.00000    2   0.00855  -0.00599
       8   721  24  24.13774   0.13774  -0.00000    2   0.00855  -0.00599

     total energy       -3090.29474664

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.755497
 *******************************************************************************

     rms-error for type  1:  V =  7.1484D-01     B =  2.3250D-03
     rms-error for type  2:  V =  1.3215D-01     B =  3.0246D-03
     rms-error for type  3:  V =  2.9909D-01     B =  5.8841D-03
     rms-error for type  4:  V =  4.5830D-01     B =  3.3146D-02
     rms-error for type  5:  V =  1.1576D+00     B =  2.0171D-03
     rms-error for type  6:  V =  1.2399D-01     B =  4.3459D-03
     rms-error for type  7:  V =  1.9134D-01     B =  6.9803D-03
     rms-error for type  8:  V =  5.0454D-01     B =  2.8243D-02
     iter.   8     average:  V =  1.1576D+00     B =  3.3146D-02

     execution time for last iteration        11.023 sec


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


 *******************************************************************************
   8 ERR 0.116E+01 0.331E-01 EF  0.71282 -0.00440 D  30.042 M   0.1377  -0.0030
     ETOT      -3090.29474664    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.356222     2     2    core     -
          Al     1  13   2  s  1/2      -6.707144     2     4    core     -
          Al     1  13   2  p  1/2      -3.951766
          Al     1  13   2  p  3/2      -3.919431     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626800     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123989     2     4    core     -
          Ti     2  22   2  p  1/2     -31.681433
          Ti     2  22   2  p  3/2     -31.258335     6    10    core     -
          Ti     2  22   3  s  1/2      -3.360670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677715
          Ti     2  22   3  p  3/2      -1.629696     6    18    core     -

          V      3  23   1  s  1/2    -392.044424     2     2    core     -
          V      3  23   2  s  1/2     -42.983240     2     4    core     -
          V      3  23   2  p  1/2     -36.109656
          V      3  23   2  p  3/2     -35.589225     6    10    core     -
          V      3  23   3  s  1/2      -3.925508     2    12    core     -
          V      3  23   3  p  1/2      -2.070118
          V      3  23   3  p  3/2      -2.008752     6    18    core     -

          Cr     4  24   1  s  1/2    -430.263789     2     2    core     -
          Cr     4  24   2  s  1/2     -48.074125     2     4    core     -
          Cr     4  24   2  p  1/2     -40.766994
          Cr     4  24   2  p  3/2     -40.133044     6    10    core     -
          Cr     4  24   3  s  1/2      -4.481234     2    12    core     -
          Cr     4  24   3  p  1/2      -2.451408
          Cr     4  24   3  p  3/2      -2.374620     6    18    core     -

          Al     5  13   1  s  1/2    -109.371778     2     2    core     -
          Al     5  13   2  s  1/2      -6.718107     2     4    core     -
          Al     5  13   2  p  1/2      -3.962921
          Al     5  13   2  p  3/2      -3.930565     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646278     2     2    core     -
          Ti     6  22   2  s  1/2     -38.144385     2     4    core     -
          Ti     6  22   2  p  1/2     -31.701777
          Ti     6  22   2  p  3/2     -31.278679     6    10    core     -
          Ti     6  22   3  s  1/2      -3.374626     2    12    core     -
          Ti     6  22   3  p  1/2      -1.690445
          Ti     6  22   3  p  3/2      -1.642297     6    18    core     -

          V      7  23   1  s  1/2    -392.060436     2     2    core     -
          V      7  23   2  s  1/2     -43.000018     2     4    core     -
          V      7  23   2  p  1/2     -36.126378
          V      7  23   2  p  3/2     -35.605949     6    10    core     -
          V      7  23   3  s  1/2      -3.937701     2    12    core     -
          V      7  23   3  p  1/2      -2.081423
          V      7  23   3  p  3/2      -2.019947     6    18    core     -

          Cr     8  24   1  s  1/2    -430.273076     2     2    core     -
          Cr     8  24   2  s  1/2     -48.083674     2     4    core     -
          Cr     8  24   2  p  1/2     -40.776518
          Cr     8  24   2  p  3/2     -40.142570     6    10    core     -
          Cr     8  24   3  s  1/2      -4.488523     2    12    core     -
          Cr     8  24   3  p  1/2      -2.458168
          Cr     8  24   3  p  3/2      -2.381306     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.35624799      -345272.361    -0.997
   1   1s1/2  1/2  -1   2    -109.35619579       345272.445     0.997
                                                      0.084    -0.000

   1   2s1/2 -1/2  -1  12      -6.70717510       -23339.882    -1.000
   1   2s1/2  1/2  -1   3      -6.70711244        23339.873     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.91946843        -3544.873    -1.000
   1   2p3/2 -1/2  -2   4      -3.91944325        -1183.939    -0.331
   1   2p1/2 -1/2   1   5      -3.95175315        -6004.645     0.331
   1   2p3/2  1/2  -2   3      -3.91941811         1179.328     0.335
   1   2p1/2  1/2   1   3      -3.95177828         6009.247    -0.335
   1   2p3/2  3/2  -2   3      -3.91939301         3544.882     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.075
  *********************************************************


          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    -355.62680552     -1761370.461    -0.992
   2   1s1/2  1/2  -1   2    -355.62679403      1761370.451     0.992
                                                     -0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.12406434      -154149.333    -0.999
   2   2s1/2  1/2  -1   3     -38.12391347       154150.097     0.999
                                                      0.764    -0.000

   2   2p3/2 -3/2  -2  10     -31.25839584       -25851.623    -0.998
   2   2p3/2 -1/2  -2   3     -31.25835513        -8619.314    -0.333
   2   2p1/2 -1/2   1   5     -31.68141305       -45075.188     0.332
   2   2p3/2  1/2  -2   3     -31.25831443         8615.146     0.333
   2   2p1/2  1/2   1   3     -31.68145303        45079.224    -0.332
   2   2p3/2  3/2  -2   2     -31.25827373        25851.753     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36088887       -21201.250    -1.000
   2   3s1/2  1/2  -1   3      -3.36045052        21201.168     1.000
                                                     -0.083     0.000

   2   3p3/2 -3/2  -2  14      -1.62991323        -2961.329    -1.000
   2   3p3/2 -1/2  -2   4      -1.62976721         -994.744    -0.325
   2   3p1/2 -1/2   1   5      -1.67764345        -5170.924     0.325
   2   3p3/2  1/2  -2   3      -1.62962208          979.667     0.341
   2   3p1/2  1/2   1   3      -1.67778874         5186.018    -0.341
   2   3p3/2  3/2  -2   3      -1.62947781         2961.308     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.666
                                      (S)             0.671
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000349

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04443401     -2023752.367    -0.991
   3   1s1/2  1/2  -1   2    -392.04441465      2023752.428     0.991
                                                      0.061    -0.000

   3   2s1/2 -1/2  -1   7     -42.98343635      -180185.104    -0.998
   3   2s1/2  1/2  -1   3     -42.98304353       180187.168     0.998
                                                      2.065    -0.000

   3   2p3/2 -3/2  -2   9     -35.58938260       -30283.026    -0.998
   3   2p3/2 -1/2  -2   3     -35.58927762       -10099.523    -0.332
   3   2p1/2 -1/2   1   5     -36.10960436       -53020.944     0.331
   3   2p3/2  1/2  -2   3     -35.58917268        10089.286     0.333
   3   2p1/2  1/2   1   3     -36.10970727        53030.827    -0.332
   3   2p3/2  3/2  -2   3     -35.58906778        30283.375     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92602495       -25373.644    -1.000
   3   3s1/2  1/2  -1   3      -3.92499074        25373.115     1.000
                                                     -0.529     0.000

   3   3p3/2 -3/2  -2  14      -2.00926124        -3595.291    -1.000
   3   3p3/2 -1/2  -2   4      -2.00891781        -1215.593    -0.318
   3   3p1/2 -1/2   1   5      -2.06995167        -6298.180     0.318
   3   3p3/2  1/2  -2   3      -2.00857822         1182.041     0.348
   3   3p1/2  1/2   1   3      -2.07029204         6331.847    -0.348
   3   3p3/2  3/2  -2   3      -2.00824232         3595.172     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.588
                                      (S)             1.596
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000341

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26372976     -2312208.062    -0.990
   4   1s1/2  1/2  -1   2    -430.26384745      2312205.722     0.990
                                                     -2.340     0.000

   4   2s1/2 -1/2  -1   7     -48.06772643      -209224.648    -0.998
   4   2s1/2  1/2  -1   3     -48.08052394       209153.971     0.998
                                                    -70.677     0.000

   4   2p3/2 -3/2  -2   9     -40.12801968       -35210.285    -0.998
   4   2p3/2 -1/2  -2   4     -40.13133551       -11582.408    -0.346
   4   2p1/2 -1/2   1   5     -40.76866711       -62060.395     0.345
   4   2p3/2  1/2  -2   3     -40.13468538        11894.406     0.319
   4   2p1/2  1/2   1   3     -40.76539054        61760.518    -0.318
   4   2p3/2  3/2  -2   3     -40.13807037        35198.346     0.998
                                                      0.180     0.000

   4   3s1/2 -1/2  -1  11      -4.46603497       -29954.985    -1.000
   4   3s1/2  1/2  -1   3      -4.49643346        29983.160     1.000
                                                     28.175    -0.000

   4   3p3/2 -3/2  -2  13      -2.35980802        -4285.151    -1.000
   4   3p3/2 -1/2  -2   4      -2.36748080        -1184.731    -0.607
   4   3p1/2 -1/2   1   5      -2.45856900        -7817.691     0.606
   4   3p3/2  1/2  -2   4      -2.37674960         2159.038    -0.056
   4   3p1/2  1/2   1   4      -2.44925915         6837.015     0.056
   4   3p3/2  3/2  -2   3      -2.38943279         4291.548     1.000
                                                      0.028    -0.000

  ---------------------------------------------------------
                                                    -44.633
                                      (S)           -44.842
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003342

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.37180310      -345274.871    -0.997
   5   1s1/2  1/2  -1   2    -109.37175234       345274.944     0.997
                                                      0.073    -0.000

   5   2s1/2 -1/2  -1  12      -6.71813731       -23349.124    -1.000
   5   2s1/2  1/2  -1   3      -6.71807720        23349.113     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.93060059        -3547.065    -1.000
   5   2p3/2 -1/2  -2   4      -3.93057653        -1184.566    -0.331
   5   2p1/2 -1/2   1   5      -3.96290905        -6008.426     0.331
   5   2p3/2  1/2  -2   3      -3.93055251         1180.161     0.335
   5   2p1/2  1/2   1   3      -3.96293307         6012.824    -0.335
   5   2p3/2  3/2  -2   3      -3.93052852         3547.073     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          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    -355.64628437     -1761368.972    -0.992
   6   1s1/2  1/2  -1   2    -355.64627206      1761368.981     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.14448966      -154150.551    -0.999
   6   2s1/2  1/2  -1   3     -38.14428110       154151.625     0.999
                                                      1.074    -0.000

   6   2p3/2 -3/2  -2  10     -31.27876307       -25851.625    -0.998
   6   2p3/2 -1/2  -2   3     -31.27870694        -8620.113    -0.332
   6   2p1/2 -1/2   1   5     -31.70174913       -45074.444     0.332
   6   2p3/2  1/2  -2   3     -31.27865082         8614.368     0.333
   6   2p1/2  1/2   1   3     -31.70180423        45080.004    -0.332
   6   2p3/2  3/2  -2   3     -31.27859472        25851.808     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.37493308       -21230.672    -1.000
   6   3s1/2  1/2  -1   3      -3.37431913        21230.581     1.000
                                                     -0.090     0.000

   6   3p3/2 -3/2  -2  14      -1.64260219        -2967.988    -1.000
   6   3p3/2 -1/2  -2   4      -1.64239697        -1000.084    -0.322
   6   3p1/2 -1/2   1   5      -1.69034446        -5179.178     0.322
   6   3p3/2  1/2  -2   3      -1.64219349          978.955     0.344
   6   3p1/2  1/2   1   3      -1.69054814         5200.326    -0.344
   6   3p3/2  3/2  -2   3      -1.64199171         2967.963     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.986
                                      (S)             0.993
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000453

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06044595     -2023751.200    -0.991
   7   1s1/2  1/2  -1   2    -392.06042643      2023751.278     0.991
                                                      0.078    -0.000

   7   2s1/2 -1/2  -1   7     -43.00025829      -180185.514    -0.998
   7   2s1/2  1/2  -1   3     -42.99977774       180188.060     0.998
                                                      2.546    -0.000

   7   2p3/2 -3/2  -2   9     -35.60614136       -30282.926    -0.998
   7   2p3/2 -1/2  -2   3     -35.60601331       -10100.629    -0.332
   7   2p1/2 -1/2   1   5     -36.12631542       -53019.733     0.331
   7   2p3/2  1/2  -2   3     -35.60588532        10088.145     0.333
   7   2p1/2  1/2   1   3     -36.12644090        53031.781    -0.332
   7   2p3/2  3/2  -2   3     -35.60575740        30283.357     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.93833318       -25397.998    -1.000
   7   3s1/2  1/2  -1   3      -3.93706881        25397.338     1.000
                                                     -0.660     0.000

   7   3p3/2 -3/2  -2  14      -2.02056965        -3600.982    -1.000
   7   3p3/2 -1/2  -2   4      -2.02014912        -1221.396    -0.315
   7   3p1/2 -1/2   1   5      -2.08122119        -6303.942     0.315
   7   3p3/2  1/2  -2   3      -2.01973431         1180.418     0.351
   7   3p1/2  1/2   1   3      -2.08163698         6345.067    -0.351
   7   3p3/2  3/2  -2   3      -2.01932500         3600.831     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.955
                                      (S)             1.965
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000368

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27301403     -2312207.951    -0.990
   8   1s1/2  1/2  -1   2    -430.27313873      2312205.503     0.990
                                                     -2.448     0.000

   8   2s1/2 -1/2  -1   7     -48.07698134      -209226.463    -0.998
   8   2s1/2  1/2  -1   3     -48.09036827       209152.554     0.998
                                                    -73.909     0.000

   8   2p3/2 -3/2  -2   9     -40.13731318       -35210.525    -0.998
   8   2p3/2 -1/2  -2   4     -40.14078024       -11575.545    -0.347
   8   2p1/2 -1/2   1   5     -40.77827018       -62066.903     0.346
   8   2p3/2  1/2  -2   3     -40.14428454        11901.932     0.318
   8   2p1/2  1/2   1   3     -40.77484255        61753.190    -0.317
   8   2p3/2  3/2  -2   3     -40.14782730        35198.039     0.998
                                                      0.189     0.000

   8   3s1/2 -1/2  -1  11      -4.47263234       -29969.411    -1.000
   8   3s1/2  1/2  -1   3      -4.50441510        29998.836     1.000
                                                     29.425    -0.000

   8   3p3/2 -3/2  -2  14      -2.36581707        -4288.692    -1.000
   8   3p3/2 -1/2  -2   4      -2.37375454        -1182.780    -0.616
   8   3p1/2 -1/2   1   5      -2.46574263        -7827.272     0.615
   8   3p3/2  1/2  -2   4      -2.38339404         2204.305    -0.075
   8   3p1/2  1/2   1   4      -2.45606035         6799.098     0.075
   8   3p3/2  3/2  -2   3      -2.39679611         4295.365     1.000
                                                      0.024    -0.000

  ---------------------------------------------------------
                                                    -46.719
                                      (S)           -46.932
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003128


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330271946
                  INT       -0.0330271946     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006754883
                  INT       -0.0006754883     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000032071
                  INT        0.0000032071     RAT   1.0000000000
 IT   2  charge   DNS       -0.0283107790
                  INT       -0.0283107790     RAT   1.0000000000
 IT   2  spin     DNS       -0.0014523576
                  INT       -0.0014523576     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002349100
                  INT       -0.0002349100     RAT   1.0000000000
 IT   3  charge   DNS       -0.0089531889
                  INT       -0.0089531889     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036547362
                  INT       -0.0036547362     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000613912
                  INT       -0.0000613912     RAT   1.0000000000
 IT   4  charge   DNS        0.0044548500
                  INT        0.0044548500     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018733076
                  INT       -0.0018733076     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001432352
                  INT        0.0001432352     RAT   1.0000000000
 IT   5  charge   DNS       -0.0330853601
                  INT       -0.0330853601     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005040081
                  INT       -0.0005040081     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000185794
                  INT       -0.0000185794     RAT   1.0000000000
 IT   6  charge   DNS       -0.0450532942
                  INT       -0.0450532942     RAT   1.0000000000
 IT   6  spin     DNS       -0.0029496614
                  INT       -0.0029496614     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001299054
                  INT       -0.0001299054     RAT   1.0000000000
 IT   7  charge   DNS       -0.0349268029
                  INT       -0.0349268029     RAT   1.0000000000
 IT   7  spin     DNS       -0.0050373769
                  INT       -0.0050373769     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000701875
                  INT       -0.0000701875     RAT   1.0000000000
 IT   8  charge   DNS       -0.0179693421
                  INT       -0.0179693421     RAT   1.0000000000
 IT   8  spin     DNS        0.0023830871
                  INT        0.0023830871     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002958252
                  INT       -0.0002958252     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2302288311
 <SCF>:     TOTDOSEF    29.8277723048  TOTDOSEFX   29.8277723048

 <CHRDNS>:  TOTNOS       9.2302288311  DQ           0.2302288311
 <CHRDNS>:  TOTDOS      29.8277723048  TOTDOSX     29.8277723048


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.23022883 els.
 E_F CORRECTION     -0.00771861
 NEW FERMI ENERGY    0.70510046


  33 E= 0.7051 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1512   1.0368    0.0021  -0.0020  -0.00000  0.00000    -5.33 s      0.07
  p    1.4278   1.5175   -0.0479  -0.0073   0.00139  0.00000     0.03 ns     0.00
  d    1.6488   0.3298   -0.0045   0.0021  -0.00630 -0.00007    -0.02 cor    0.08
  f    0.3643   0.0602   -0.0078   0.0007  -0.00151  0.00002   -0.01
 sum   3.5920   2.9443   -0.0581  -0.0064  -0.00642 -0.00005    -5.33 v+c   -5.25
 E_band         1.29660949 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7051 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1738   0.5666   -0.0026  -0.0019   0.00000  0.00000    -9.54 s      0.67
  p    2.3145   0.6895   -0.1937   0.0002   0.00233 -0.00007    -0.08 ns    -0.01
  d   15.0390   2.5835   -0.5565  -0.0168   0.04533 -0.00136    -0.23 cor    0.67
  f    0.3833   0.0677   -0.0085   0.0007  -0.00144  0.00003   -0.01
 sum  17.9106   3.9072   -0.7613  -0.0178   0.04622 -0.00140    -9.87 v+c   -9.20
 E_band         2.22708017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7051 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1702   0.6106   -0.0020  -0.0021   0.00000  0.00000   -10.46 s      1.60
  p    2.1370   0.7582   -0.1682  -0.0012   0.00228 -0.00005    -0.04 ns    -0.01
  d   16.5210   3.5850   -0.3899  -0.0393   0.05490 -0.00049    -0.01 cor    1.59
  f    0.3700   0.0645   -0.0082   0.0007  -0.00142  0.00003   -0.01
 sum  19.1981   5.0183   -0.5683  -0.0419   0.05576 -0.00052   -10.52 v+c   -8.93
 E_band         2.89172613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7051 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1708   0.6442   -0.0027   0.0027   0.00000 -0.00000    18.18 s    -44.84
  p    2.0754   0.8014   -0.1729   0.0062   0.00252 -0.00011    -0.19 ns     0.21
  d   16.6222   4.5897   -1.2548   0.3003   0.15196 -0.00335    -2.49 cor  -44.63
  f    0.3568   0.0617   -0.0067   0.0009  -0.00135  0.00003   -0.01
 sum  19.2252   6.0970   -1.4371   0.3101   0.15313 -0.00343    15.50 v+c  -29.14
 E_band         3.53301826 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7051 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2202   1.0299    0.0057  -0.0021  -0.00000  0.00000    -5.76 s      0.06
  p    1.4052   1.5197   -0.0414  -0.0070   0.00108  0.00000     0.03 ns     0.00
  d    1.8841   0.3556   -0.0602   0.0030  -0.00761 -0.00015    -0.03 cor    0.06
  f    0.3414   0.0619   -0.0152   0.0009  -0.00170  0.00001   -0.01
 sum   3.8510   2.9672   -0.1111  -0.0052  -0.00823 -0.00013    -5.77 v+c   -5.71
 E_band         1.28477773 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7051 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2092   0.5594   -0.0008  -0.0018   0.00000  0.00000    -8.73 s      0.99
  p    2.0185   0.7240   -0.1517  -0.0004   0.00164 -0.00004    -0.04 ns    -0.01
  d   12.5183   2.5913   -0.3843  -0.0247   0.02597 -0.00093    -0.13 cor    0.99
  f    0.3735   0.0689   -0.0163   0.0009  -0.00179  0.00001   -0.01
 sum  15.1195   3.9436   -0.5531  -0.0260   0.02582 -0.00096    -8.91 v+c   -7.93
 E_band         2.20539082 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7051 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2101   0.6014   -0.0002  -0.0020   0.00000  0.00000    -9.84 s      1.96
  p    1.9011   0.7865   -0.1337  -0.0015   0.00157 -0.00003    -0.02 ns    -0.01
  d   16.7094   3.5719   -0.1542  -0.0487   0.02750 -0.00033     0.06 cor    1.95
  f    0.3587   0.0658   -0.0157   0.0009  -0.00173  0.00001   -0.01
 sum  19.1793   5.0255   -0.3038  -0.0513   0.02734 -0.00035    -9.81 v+c   -7.86
 E_band         2.84978118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7051 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2144   0.6323   -0.0006   0.0031  -0.00000 -0.00000    19.53 s    -46.93
  p    1.8715   0.8238   -0.1392   0.0063   0.00178 -0.00009    -0.16 ns     0.21
  d   20.0445   4.5731   -0.0257   0.3553   0.17334 -0.00518    -3.46 cor  -46.72
  f    0.3449   0.0629   -0.0142   0.0011  -0.00165  0.00001   -0.01
 sum  22.4752   6.0922   -0.1796   0.3657   0.17346 -0.00525    15.89 v+c  -30.83
 E_band         3.49313859 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.8278   9.0000             0.1302           -0.00295
 E_band         4.94415710 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.944318457557978     
 <SCF>:   QEL    21.907222594186134     
 <SCF>:   QEL    23.018270385977178     
 <SCF>:   QEL    24.097024625740715     
 <SCF>:   QEL    12.967162149759380     
 <SCF>:   QEL    21.943598521602592     
 <SCF>:   QEL    23.025521707723303     
 <SCF>:   QEL    24.092200468312146     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94432  -0.05568  -0.00000    1  -0.00493   0.00346
       2   721  22  21.90722  -0.09278  -0.00000    1  -0.00493   0.00346
       3   721  23  23.01827   0.01827   0.00000    1  -0.00493   0.00346
       4   721  24  24.09702   0.09702  -0.00000    1  -0.00493   0.00346
       5   721  13  12.96716  -0.03284  -0.00000    2   0.00493  -0.00346
       6   721  22  21.94360  -0.05640  -0.00000    2   0.00493  -0.00346
       7   721  23  23.02552   0.02552   0.00000    2   0.00493  -0.00346
       8   721  24  24.09220   0.09220  -0.00000    2   0.00493  -0.00346

     total energy       -3090.29877233

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.753037
 *******************************************************************************

     rms-error for type  1:  V =  5.3450D-01     B =  1.7289D-03
     rms-error for type  2:  V =  7.8382D-02     B =  2.3749D-03
     rms-error for type  3:  V =  2.8982D-01     B =  4.8941D-03
     rms-error for type  4:  V =  3.1403D-01     B =  2.8970D-02
     rms-error for type  5:  V =  5.9621D-01     B =  1.4605D-03
     rms-error for type  6:  V =  1.8500D-01     B =  3.7456D-03
     rms-error for type  7:  V =  8.5078D-02     B =  6.0371D-03
     rms-error for type  8:  V =  1.0427D-01     B =  2.4001D-02
     iter.   9     average:  V =  5.9621D-01     B =  2.8970D-02

     execution time for last iteration        11.769 sec


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


 *******************************************************************************
   9 ERR 0.596E+00 0.290E-01 EF  0.70510 -0.00772 D  29.828 M   0.1302  -0.0030
     ETOT      -3090.29877233    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.634

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.368700     2     2    core     -
          Al     1  13   2  s  1/2      -6.719930     2     4    core     -
          Al     1  13   2  p  1/2      -3.964421
          Al     1  13   2  p  3/2      -3.932082     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633656     2     2    core     -
          Ti     2  22   2  s  1/2     -38.132271     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689586
          Ti     2  22   2  p  3/2     -31.266494     6    10    core     -
          Ti     2  22   3  s  1/2      -3.365746     2    12    core     -
          Ti     2  22   3  p  1/2      -1.682327
          Ti     2  22   3  p  3/2      -1.634256     6    18    core     -

          V      3  23   1  s  1/2    -392.049301     2     2    core     -
          V      3  23   2  s  1/2     -42.990074     2     4    core     -
          V      3  23   2  p  1/2     -36.116296
          V      3  23   2  p  3/2     -35.595877     6    10    core     -
          V      3  23   3  s  1/2      -3.929370     2    12    core     -
          V      3  23   3  p  1/2      -2.073561
          V      3  23   3  p  3/2      -2.012140     6    18    core     -

          Cr     4  24   1  s  1/2    -430.259429     2     2    core     -
          Cr     4  24   2  s  1/2     -48.075730     2     4    core     -
          Cr     4  24   2  p  1/2     -40.767860
          Cr     4  24   2  p  3/2     -40.133966     6    10    core     -
          Cr     4  24   3  s  1/2      -4.484977     2    12    core     -
          Cr     4  24   3  p  1/2      -2.454822
          Cr     4  24   3  p  3/2      -2.378000     6    18    core     -

          Al     5  13   1  s  1/2    -109.385739     2     2    core     -
          Al     5  13   2  s  1/2      -6.732548     2     4    core     -
          Al     5  13   2  p  1/2      -3.977218
          Al     5  13   2  p  3/2      -3.944857     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650480     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150311     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707524
          Ti     6  22   2  p  3/2     -31.284436     6    10    core     -
          Ti     6  22   3  s  1/2      -3.378524     2    12    core     -
          Ti     6  22   3  p  1/2      -1.693987
          Ti     6  22   3  p  3/2      -1.645802     6    18    core     -

          V      7  23   1  s  1/2    -392.065402     2     2    core     -
          V      7  23   2  s  1/2     -43.007094     2     4    core     -
          V      7  23   2  p  1/2     -36.133230
          V      7  23   2  p  3/2     -35.612815     6    10    core     -
          V      7  23   3  s  1/2      -3.942589     2    12    core     -
          V      7  23   3  p  1/2      -2.085947
          V      7  23   3  p  3/2      -2.024424     6    18    core     -

          Cr     8  24   1  s  1/2    -430.268325     2     2    core     -
          Cr     8  24   2  s  1/2     -48.084970     2     4    core     -
          Cr     8  24   2  p  1/2     -40.777051
          Cr     8  24   2  p  3/2     -40.143161     6    10    core     -
          Cr     8  24   3  s  1/2      -4.492780     2    12    core     -
          Cr     8  24   3  p  1/2      -2.462154
          Cr     8  24   3  p  3/2      -2.385269     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36872974      -345272.925    -0.997
   1   1s1/2  1/2  -1   2    -109.36867103       345273.020     0.997
                                                      0.095    -0.000

   1   2s1/2 -1/2  -1  12      -6.71996484       -23342.242    -1.000
   1   2s1/2  1/2  -1   3      -6.71989440        23342.232     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.93212394        -3545.372    -1.000
   1   2p3/2 -1/2  -2   4      -3.93209560        -1184.396    -0.331
   1   2p1/2 -1/2   1   5      -3.96440688        -6005.183     0.331
   1   2p3/2  1/2  -2   3      -3.93206732         1179.208     0.336
   1   2p1/2  1/2   1   3      -3.96443515         6010.361    -0.335
   1   2p3/2  3/2  -2   3      -3.93203909         3545.382     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.085
                                      (S)             0.085
  *********************************************************


          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    -355.63366215     -1761368.472    -0.992
   2   1s1/2  1/2  -1   2    -355.63365009      1761368.458     0.992
                                                     -0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.13235870      -154149.059    -0.999
   2   2s1/2  1/2  -1   3     -38.13218250       154149.958     0.999
                                                      0.899    -0.000

   2   2p3/2 -3/2  -2  10     -31.26656503       -25851.321    -0.998
   2   2p3/2 -1/2  -2   3     -31.26651764        -8619.559    -0.332
   2   2p1/2 -1/2   1   5     -31.68956286       -45074.332     0.332
   2   2p3/2  1/2  -2   3     -31.26647027         8614.709     0.333
   2   2p1/2  1/2   1   3     -31.68960939        45079.028    -0.332
   2   2p3/2  3/2  -2   2     -31.26642290        25851.475     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36600177       -21214.637    -1.000
   2   3s1/2  1/2  -1   3      -3.36548924        21214.542     1.000
                                                     -0.094     0.000

   2   3p3/2 -3/2  -2  14      -1.63451091        -2964.345    -1.000
   2   3p3/2 -1/2  -2   4      -1.63434003         -997.059    -0.324
   2   3p1/2 -1/2   1   5      -1.68224291        -5174.773     0.324
   2   3p3/2  1/2  -2   3      -1.63417036          979.434     0.343
   2   3p1/2  1/2   1   3      -1.68241277         5192.418    -0.342
   2   3p3/2  3/2  -2   3      -1.63400188         2964.321     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.784
                                      (S)             0.791
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000402

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04931158     -2023749.575    -0.991
   3   1s1/2  1/2  -1   2    -392.04929047      2023749.644     0.991
                                                      0.068    -0.000

   3   2s1/2 -1/2  -1   7     -42.99030638      -180183.764    -0.998
   3   2s1/2  1/2  -1   3     -42.98984172       180186.215     0.998
                                                      2.451    -0.000

   3   2p3/2 -3/2  -2   9     -35.59606269       -30282.456    -0.998
   3   2p3/2 -1/2  -2   3     -35.59593871       -10100.271    -0.332
   3   2p1/2 -1/2   1   5     -36.11623543       -53019.086     0.331
   3   2p3/2  1/2  -2   3     -35.59581479        10088.183     0.333
   3   2p1/2  1/2   1   3     -36.11635694        53030.754    -0.332
   3   2p3/2  3/2  -2   3     -35.59569093        30282.870     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.92998027       -25387.820    -1.000
   3   3s1/2  1/2  -1   3      -3.92875932        25387.184     1.000
                                                     -0.637     0.000

   3   3p3/2 -3/2  -2  14      -2.01274098        -3598.470    -1.000
   3   3p3/2 -1/2  -2   4      -2.01233493        -1219.828    -0.316
   3   3p1/2 -1/2   1   5      -2.07336546        -6300.419     0.315
   3   3p3/2  1/2  -2   3      -2.01193421         1180.234     0.350
   3   3p1/2  1/2   1   3      -2.07376710         6340.152    -0.350
   3   3p3/2  3/2  -2   3      -2.01153863         3598.326     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.872
                                      (S)             1.882
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000395

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25937877     -2312199.292    -0.990
   4   1s1/2  1/2  -1   2    -430.25947985      2312197.071     0.990
                                                     -2.221     0.000

   4   2s1/2 -1/2  -1   7     -48.06956224      -209211.898    -0.998
   4   2s1/2  1/2  -1   3     -48.08189874       209143.649     0.998
                                                    -68.249     0.000

   4   2p3/2 -3/2  -2   9     -40.12912517       -35207.345    -0.998
   4   2p3/2 -1/2  -2   4     -40.13232109       -11586.935    -0.346
   4   2p1/2 -1/2   1   5     -40.76947110       -62050.376     0.345
   4   2p3/2  1/2  -2   3     -40.13554862        11887.534     0.319
   4   2p1/2  1/2   1   3     -40.76631436        61761.480    -0.318
   4   2p3/2  3/2  -2   3     -40.13880874        35195.816     0.998
                                                      0.174     0.000

   4   3s1/2 -1/2  -1  11      -4.47034081       -29962.382    -1.000
   4   3s1/2  1/2  -1   3      -4.49961445        29989.866     1.000
                                                     27.484    -0.000

   4   3p3/2 -3/2  -2  13      -2.36374034        -4287.117    -1.000
   4   3p3/2 -1/2  -2   4      -2.37119479        -1188.137    -0.599
   4   3p1/2 -1/2   1   5      -2.46164778        -7817.985     0.599
   4   3p3/2  1/2  -2   4      -2.38015801         2123.891    -0.041
   4   3p1/2  1/2   1   4      -2.45264459         6876.023     0.041
   4   3p3/2  3/2  -2   3      -2.39226059         4293.350     1.000
                                                      0.025    -0.000

  ---------------------------------------------------------
                                                    -42.787
                                      (S)           -42.986
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003193

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.38576809      -345275.356    -0.997
   5   1s1/2  1/2  -1   2    -109.38571080       345275.439     0.997
                                                      0.083    -0.000

   5   2s1/2 -1/2  -1  12      -6.73258153       -23351.253    -1.000
   5   2s1/2  1/2  -1   3      -6.73251376        23351.240     1.000
                                                     -0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.94489791        -3547.512    -1.000
   5   2p3/2 -1/2  -2   4      -3.94487076        -1185.000    -0.331
   5   2p1/2 -1/2   1   5      -3.97720420        -6008.881     0.331
   5   2p3/2  1/2  -2   3      -3.94484366         1180.029     0.335
   5   2p1/2  1/2   1   3      -3.97723130         6013.844    -0.335
   5   2p3/2  3/2  -2   3      -3.94481660         3547.521     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65048707     -1761366.809    -0.992
   6   1s1/2  1/2  -1   2    -355.65047382      1761366.819     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15043393      -154149.125    -0.999
   6   2s1/2  1/2  -1   3     -38.15018897       154150.393     0.999
                                                      1.268    -0.000

   6   2p3/2 -3/2  -2  10     -31.28453463       -25851.107    -0.998
   6   2p3/2 -1/2  -2   3     -31.28446884        -8620.441    -0.332
   6   2p1/2 -1/2   1   5     -31.70749168       -45073.078     0.332
   6   2p3/2  1/2  -2   3     -31.28440307         8613.707     0.333
   6   2p1/2  1/2   1   3     -31.70755625        45079.593    -0.332
   6   2p3/2  3/2  -2   3     -31.28433732        25851.323     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.37888385       -21240.516    -1.000
   6   3s1/2  1/2  -1   3      -3.37816368        21240.405     1.000
                                                     -0.111     0.000

   6   3p3/2 -3/2  -2  14      -1.64616025        -2970.230    -1.000
   6   3p3/2 -1/2  -2   4      -1.64591927        -1002.726    -0.320
   6   3p1/2 -1/2   1   5      -1.69387036        -5181.108     0.320
   6   3p3/2  1/2  -2   3      -1.64568069          977.952     0.346
   6   3p1/2  1/2   1   3      -1.69410918         5205.907    -0.346
   6   3p3/2  3/2  -2   3      -1.64544444         2970.199     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.158
                                      (S)             1.166
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000525

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06541289     -2023748.371    -0.991
   7   1s1/2  1/2  -1   2    -392.06539136      2023748.461     0.991
                                                      0.090    -0.000

   7   2s1/2 -1/2  -1   7     -43.00737889      -180183.391    -0.998
   7   2s1/2  1/2  -1   3     -43.00680880       180186.419     0.998
                                                      3.028    -0.000

   7   2p3/2 -3/2  -2   9     -35.61304227       -30282.217    -0.998
   7   2p3/2 -1/2  -2   3     -35.61289053       -10101.563    -0.332
   7   2p1/2 -1/2   1   5     -36.13315563       -53017.431     0.331
   7   2p3/2  1/2  -2   3     -35.61273889        10086.771     0.333
   7   2p1/2  1/2   1   3     -36.13330429        53031.703    -0.333
   7   2p3/2  3/2  -2   3     -35.61258733        30282.729     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.94333673       -25409.796    -1.000
   7   3s1/2  1/2  -1   3      -3.94184056        25408.997     1.000
                                                     -0.800     0.000

   7   3p3/2 -3/2  -2  14      -2.02516053        -3603.671    -1.000
   7   3p3/2 -1/2  -2   4      -2.02466191        -1226.274    -0.312
   7   3p1/2 -1/2   1   5      -2.08570891        -6304.516     0.312
   7   3p3/2  1/2  -2   3      -2.02417133         1177.803     0.354
   7   3p1/2  1/2   1   3      -2.08620068         6353.165    -0.354
   7   3p3/2  3/2  -2   3      -2.02368840         3603.488     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.306
                                      (S)             2.318
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000428

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26827004     -2312199.260    -0.990
   8   1s1/2  1/2  -1   2    -430.26837937      2312196.908     0.990
                                                     -2.352     0.000

   8   2s1/2 -1/2  -1   7     -48.07844392      -209213.382    -0.998
   8   2s1/2  1/2  -1   3     -48.09149796       209141.197     0.998
                                                    -72.186     0.000

   8   2p3/2 -3/2  -2   9     -40.13803742       -35207.534    -0.998
   8   2p3/2 -1/2  -2   4     -40.14141754       -11578.534    -0.347
   8   2p1/2 -1/2   1   5     -40.77875819       -62058.136     0.346
   8   2p3/2  1/2  -2   3     -40.14483304        11896.649     0.318
   8   2p1/2  1/2   1   3     -40.77541757        61752.400    -0.317
   8   2p3/2  3/2  -2   3     -40.14828507        35195.340     0.998
                                                      0.184     0.000

   8   3s1/2 -1/2  -1  11      -4.47730252       -29973.804    -1.000
   8   3s1/2  1/2  -1   3      -4.50825828        30002.837     1.000
                                                     29.033    -0.000

   8   3p3/2 -3/2  -2  14      -2.37018794        -4290.019    -1.000
   8   3p3/2 -1/2  -2   4      -2.37796841        -1184.915    -0.610
   8   3p1/2 -1/2   1   5      -2.46947732        -7827.623     0.610
   8   3p3/2  1/2  -2   4      -2.38738651         2177.873    -0.063
   8   3p1/2  1/2   1   4      -2.46001708         6828.109     0.063
   8   3p3/2  3/2  -2   3      -2.40035192         4296.597     1.000
                                                      0.021    -0.000

  ---------------------------------------------------------
                                                    -45.299
                                      (S)           -45.504
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003020


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321087171
                  INT       -0.0321087171     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005548205
                  INT       -0.0005548205     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000070585
                  INT        0.0000070585     RAT   1.0000000000
 IT   2  charge   DNS       -0.0322054587
                  INT       -0.0322054587     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007899964
                  INT       -0.0007899964     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002577003
                  INT       -0.0002577003     RAT   1.0000000000
 IT   3  charge   DNS       -0.0104600718
                  INT       -0.0104600718     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029976101
                  INT       -0.0029976101     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001164508
                  INT       -0.0001164508     RAT   1.0000000000
 IT   4  charge   DNS        0.0067191362
                  INT        0.0067191362     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001665431
                  INT       -0.0001665431     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000559122
                  INT        0.0000559122     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325546483
                  INT       -0.0325546483     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003858407
                  INT       -0.0003858407     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000086287
                  INT       -0.0000086287     RAT   1.0000000000
 IT   6  charge   DNS       -0.0453181907
                  INT       -0.0453181907     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022121554
                  INT       -0.0022121554     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001442723
                  INT       -0.0001442723     RAT   1.0000000000
 IT   7  charge   DNS       -0.0331701684
                  INT       -0.0331701684     RAT   1.0000000000
 IT   7  spin     DNS       -0.0044552001
                  INT       -0.0044552001     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781407
                  INT       -0.0000781407     RAT   1.0000000000
 IT   8  charge   DNS       -0.0145905537
                  INT       -0.0145905537     RAT   1.0000000000
 IT   8  spin     DNS        0.0032759525
                  INT        0.0032759525     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003043065
                  INT       -0.0003043065     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0594123818
 <SCF>:     TOTDOSEF    31.8638902753  TOTDOSEFX   31.8638902753

 <CHRDNS>:  TOTNOS       9.0594123818  DQ           0.0594123818
 <CHRDNS>:  TOTDOS      31.8638902753  TOTDOSX     31.8638902753


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.05941238 els.
 E_F CORRECTION     -0.00186457
 NEW FERMI ENERGY    0.70323589


  33 E= 0.7032 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1599   1.0415    0.0013  -0.0019  -0.00000  0.00000    -5.11 s      0.09
  p    1.6164   1.5250   -0.0555  -0.0070   0.00141  0.00000     0.03 ns     0.00
  d    1.6570   0.3311   -0.0122   0.0021  -0.00578 -0.00007    -0.02 cor    0.09
  f    0.3777   0.0603   -0.0099   0.0007  -0.00134  0.00002   -0.01
 sum   3.8111   2.9579   -0.0763  -0.0061  -0.00571 -0.00005    -5.11 v+c   -5.02
 E_band         1.29403233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7032 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1928   0.5651   -0.0034  -0.0019   0.00000  0.00000    -9.23 s      0.79
  p    2.6578   0.6835   -0.1886   0.0003   0.00196 -0.00006    -0.08 ns    -0.01
  d   15.8045   2.5864   -0.5127  -0.0175   0.02985 -0.00122    -0.20 cor    0.78
  f    0.3982   0.0675   -0.0106   0.0007  -0.00125  0.00002   -0.01
 sum  19.0533   3.9024   -0.7153  -0.0184   0.03056 -0.00126    -9.52 v+c   -8.74
 E_band         2.21800464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7032 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6081   -0.0027  -0.0021   0.00000  0.00000   -10.24 s      1.88
  p    2.4807   0.7500   -0.1717  -0.0011   0.00209 -0.00005    -0.04 ns    -0.01
  d   17.9250   3.5686   -0.4114  -0.0403   0.04655 -0.00040     0.02 cor    1.87
  f    0.3834   0.0643   -0.0102   0.0007  -0.00123  0.00002   -0.01
 sum  20.9776   4.9910   -0.5961  -0.0427   0.04740 -0.00043   -10.27 v+c   -8.40
 E_band         2.86842532 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7032 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1886   0.6414   -0.0036   0.0026   0.00000 -0.00000    17.29 s    -42.99
  p    2.4177   0.7924   -0.1803   0.0060   0.00239 -0.00010    -0.18 ns     0.20
  d   18.0404   4.5843   -1.4506   0.2923   0.15990 -0.00331    -2.45 cor  -42.79
  f    0.3695   0.0614   -0.0087   0.0008  -0.00116  0.00003   -0.01
 sum  21.0162   6.0795   -1.6432   0.3018   0.16113 -0.00339    14.65 v+c  -28.14
 E_band         3.51469547 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7032 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2256   1.0363    0.0037  -0.0020  -0.00000  0.00000    -5.49 s      0.07
  p    1.5745   1.5311   -0.0478  -0.0067   0.00110  0.00000     0.03 ns     0.00
  d    1.9294   0.3574   -0.0541   0.0028  -0.00744 -0.00014    -0.03 cor    0.07
  f    0.3626   0.0618   -0.0159   0.0008  -0.00157  0.00001   -0.01
 sum   4.0921   2.9867   -0.1140  -0.0051  -0.00791 -0.00013    -5.49 v+c   -5.42
 E_band         1.28338357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7032 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2252   0.5580   -0.0024  -0.0017   0.00000  0.00000    -8.44 s      1.17
  p    2.3160   0.7183   -0.1533  -0.0003   0.00161 -0.00004    -0.04 ns    -0.01
  d   13.1052   2.5877   -0.4322  -0.0242   0.02072 -0.00087    -0.12 cor    1.16
  f    0.3954   0.0685   -0.0171   0.0009  -0.00164  0.00001   -0.01
 sum  16.0417   3.9324   -0.6050  -0.0254   0.02069 -0.00090    -8.61 v+c   -7.45
 E_band         2.19277628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7032 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2251   0.5998   -0.0018  -0.0020   0.00000  0.00000    -9.63 s      2.32
  p    2.1910   0.7805   -0.1390  -0.0014   0.00160 -0.00003    -0.02 ns    -0.01
  d   17.5050   3.5927   -0.2718  -0.0491   0.02432 -0.00026     0.08 cor    2.31
  f    0.3796   0.0654   -0.0165   0.0008  -0.00159  0.00001   -0.01
 sum  20.3008   5.0384   -0.4291  -0.0516   0.02433 -0.00028    -9.58 v+c   -7.27
 E_band         2.85020876 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7032 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2293   0.6303   -0.0024   0.0030   0.00000 -0.00000    18.98 s    -45.50
  p    2.1610   0.8167   -0.1471   0.0062   0.00184 -0.00008    -0.16 ns     0.21
  d   20.7593   4.6004   -0.3261   0.3511   0.16949 -0.00488    -3.32 cor  -45.30
  f    0.3649   0.0625   -0.0149   0.0010  -0.00151  0.00001   -0.01
 sum  23.5144   6.1099   -0.4905   0.3613   0.16983 -0.00495    15.49 v+c  -29.81
 E_band         3.49548825 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.8639   9.0000             0.1269           -0.00279
 E_band         4.92788090 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.957858957569703     
 <SCF>:   QEL    21.902442366876901     
 <SCF>:   QEL    22.990967930747757     
 <SCF>:   QEL    24.079480243404600     
 <SCF>:   QEL    12.986711062140731     
 <SCF>:   QEL    21.932378899211979     
 <SCF>:   QEL    23.038360854082516     
 <SCF>:   QEL    24.109904831883672     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95786  -0.04214   0.00000    1  -0.01178   0.00825
       2   721  22  21.90244  -0.09756  -0.00000    1  -0.01178   0.00825
       3   721  23  22.99097  -0.00903  -0.00000    1  -0.01178   0.00825
       4   721  24  24.07948   0.07948   0.00000    1  -0.01178   0.00825
       5   721  13  12.98671  -0.01329  -0.00000    2   0.01178  -0.00825
       6   721  22  21.93238  -0.06762   0.00000    2   0.01178  -0.00825
       7   721  23  23.03836   0.03836   0.00000    2   0.01178  -0.00825
       8   721  24  24.10990   0.10990  -0.00000    2   0.01178  -0.00825

     total energy       -3090.29869776

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752199
 *******************************************************************************

     rms-error for type  1:  V =  2.5290D-01     B =  1.3238D-03
     rms-error for type  2:  V =  8.0262D-02     B =  2.2099D-03
     rms-error for type  3:  V =  5.3591D-02     B =  4.3547D-03
     rms-error for type  4:  V =  1.5797D-01     B =  2.6324D-02
     rms-error for type  5:  V =  3.5997D-01     B =  1.1650D-03
     rms-error for type  6:  V =  3.3921D-02     B =  3.0604D-03
     rms-error for type  7:  V =  1.5293D-01     B =  5.2037D-03
     rms-error for type  8:  V =  8.0627D-02     B =  2.1744D-02
     iter.  10     average:  V =  3.5997D-01     B =  2.6324D-02

     execution time for last iteration        11.772 sec


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


 *******************************************************************************
  10 ERR 0.360E+00 0.263E-01 EF  0.70324 -0.00186 D  31.864 M   0.1269  -0.0028
     ETOT      -3090.29869776    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.384725     2     2    core     -
          Al     1  13   2  s  1/2      -6.736557     2     4    core     -
          Al     1  13   2  p  1/2      -3.980852
          Al     1  13   2  p  3/2      -3.948507     6    10    core     -

          Ti     2  22   1  s  1/2    -355.644695     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145267     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702411
          Ti     2  22   2  p  3/2     -31.279327     6    10    core     -
          Ti     2  22   3  s  1/2      -3.373870     2    12    core     -
          Ti     2  22   3  p  1/2      -1.689756
          Ti     2  22   3  p  3/2      -1.641610     6    18    core     -

          V      3  23   1  s  1/2    -392.060129     2     2    core     -
          V      3  23   2  s  1/2     -43.003533     2     4    core     -
          V      3  23   2  p  1/2     -36.129508
          V      3  23   2  p  3/2     -35.609102     6    10    core     -
          V      3  23   3  s  1/2      -3.937734     2    12    core     -
          V      3  23   3  p  1/2      -2.081245
          V      3  23   3  p  3/2      -2.019733     6    18    core     -

          Cr     4  24   1  s  1/2    -430.255216     2     2    core     -
          Cr     4  24   2  s  1/2     -48.079870     2     4    core     -
          Cr     4  24   2  p  1/2     -40.770973
          Cr     4  24   2  p  3/2     -40.137156     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491583     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460913
          Cr     4  24   3  p  3/2      -2.384036     6    18    core     -

          Al     5  13   1  s  1/2    -109.404274     2     2    core     -
          Al     5  13   2  s  1/2      -6.751906     2     4    core     -
          Al     5  13   2  p  1/2      -3.996363
          Al     5  13   2  p  3/2      -3.963997     6    10    core     -

          Ti     6  22   1  s  1/2    -355.659187     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161353     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718330
          Ti     6  22   2  p  3/2     -31.295255     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386138     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701036
          Ti     6  22   3  p  3/2      -1.652790     6    18    core     -

          V      7  23   1  s  1/2    -392.071212     2     2    core     -
          V      7  23   2  s  1/2     -43.015871     2     4    core     -
          V      7  23   2  p  1/2     -36.141690
          V      7  23   2  p  3/2     -35.621295     6    10    core     -
          V      7  23   3  s  1/2      -3.948398     2    12    core     -
          V      7  23   3  p  1/2      -2.091262
          V      7  23   3  p  3/2      -2.029677     6    18    core     -

          Cr     8  24   1  s  1/2    -430.260986     2     2    core     -
          Cr     8  24   2  s  1/2     -48.086159     2     4    core     -
          Cr     8  24   2  p  1/2     -40.777165
          Cr     8  24   2  p  3/2     -40.143355     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498147     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467141
          Cr     8  24   3  p  3/2      -2.390225     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38475877      -345273.649    -0.997
   1   1s1/2  1/2  -1   2    -109.38469086       345273.760     0.997
                                                      0.111    -0.000

   1   2s1/2 -1/2  -1  12      -6.73659732       -23345.336    -1.000
   1   2s1/2  1/2  -1   3      -6.73651591        23345.325     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.94855626        -3546.018    -1.000
   1   2p3/2 -1/2  -2   4      -3.94852347        -1185.021    -0.330
   1   2p1/2 -1/2   1   5      -3.98083613        -6005.845     0.330
   1   2p3/2  1/2  -2   3      -3.94849076         1179.021     0.336
   1   2p1/2  1/2   1   3      -3.98086883         6011.834    -0.336
   1   2p3/2  3/2  -2   3      -3.94845811         3546.030     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.100
                                      (S)             0.099
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.64470142     -1761365.703    -0.992
   2   1s1/2  1/2  -1   2    -355.64468855      1761365.683     0.992
                                                     -0.020     0.000

   2   2s1/2 -1/2  -1   8     -38.14537365      -154148.944    -0.999
   2   2s1/2  1/2  -1   3     -38.14516084       154150.038     0.999
                                                      1.094    -0.000

   2   2p3/2 -3/2  -2  10     -31.27941239       -25850.944    -0.998
   2   2p3/2 -1/2  -2   3     -31.27935535        -8619.933    -0.332
   2   2p1/2 -1/2   1   5     -31.70238324       -45073.194     0.332
   2   2p3/2  1/2  -2   3     -31.27929833         8614.095     0.333
   2   2p1/2  1/2   1   3     -31.70243922        45078.843    -0.332
   2   2p3/2  3/2  -2   3     -31.27924132        25851.131     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37417985       -21234.705    -1.000
   2   3s1/2  1/2  -1   3      -3.37356005        21234.594     1.000
                                                     -0.111     0.000

   2   3p3/2 -3/2  -2  14      -1.64191785        -2968.873    -1.000
   2   3p3/2 -1/2  -2   4      -1.64171092        -1000.473    -0.322
   2   3p1/2 -1/2   1   5      -1.68965536        -5180.612     0.322
   2   3p3/2  1/2  -2   3      -1.64150577          979.162     0.345
   2   3p1/2  1/2   1   3      -1.68986074         5201.946    -0.344
   2   3p3/2  3/2  -2   3      -1.64130234         2968.843     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.956
                                      (S)             0.964
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000478

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06014033     -2023745.702    -0.991
   3   1s1/2  1/2  -1   2    -392.06011674      2023745.782     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -43.00381652      -180182.609    -0.998
   3   2s1/2  1/2  -1   3     -43.00324869       180185.614     0.998
                                                      3.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.60932915       -30281.777    -0.998
   3   2p3/2 -1/2  -2   3     -35.60917789       -10101.393    -0.332
   3   2p1/2 -1/2   1   5     -36.12943407       -53016.658     0.331
   3   2p3/2  1/2  -2   3     -35.60902672        10086.647     0.333
   3   2p1/2  1/2   1   3     -36.12958228        53030.888    -0.333
   3   2p3/2  3/2  -2   3     -35.60887563        30282.285     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93847903       -25411.015    -1.000
   3   3s1/2  1/2  -1   3      -3.93698968        25410.225     1.000
                                                     -0.791     0.000

   3   3p3/2 -3/2  -2  14      -2.02046638        -3603.684    -1.000
   3   3p3/2 -1/2  -2   4      -2.01996985        -1226.177    -0.312
   3   3p1/2 -1/2   1   5      -2.08100779        -6304.696     0.312
   3   3p3/2  1/2  -2   3      -2.01948129         1177.897     0.354
   3   3p1/2  1/2   1   3      -2.08149751         6353.149    -0.354
   3   3p3/2  3/2  -2   3      -2.01900032         3603.505     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.282
                                      (S)             2.294
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000471

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25517712     -2312186.918    -0.990
   4   1s1/2  1/2  -1   2    -430.25525436      2312184.869     0.990
                                                     -2.049     0.000

   4   2s1/2 -1/2  -1   7     -48.07404001      -209194.297    -0.998
   4   2s1/2  1/2  -1   3     -48.08570094       209129.609     0.998
                                                    -64.688     0.000

   4   2p3/2 -3/2  -2   9     -40.13258400       -35203.258    -0.998
   4   2p3/2 -1/2  -2   4     -40.13560408       -11593.659    -0.345
   4   2p1/2 -1/2   1   5     -40.77249278       -62036.065     0.344
   4   2p3/2  1/2  -2   3     -40.13865239        11877.559     0.320
   4   2p1/2  1/2   1   3     -40.76951159        61763.256    -0.319
   4   2p3/2  3/2  -2   3     -40.14172974        35192.333     0.998
                                                      0.165     0.000

   4   3s1/2 -1/2  -1  11      -4.47776909       -29974.916    -1.000
   4   3s1/2  1/2  -1   3      -4.50539789        30001.370     1.000
                                                     26.454    -0.000

   4   3p3/2 -3/2  -2  14      -2.37058409        -4290.359    -1.000
   4   3p3/2 -1/2  -2   4      -2.37771153        -1193.894    -0.587
   4   3p1/2 -1/2   1   5      -2.46725836        -7818.393     0.587
   4   3p3/2  1/2  -2   4      -2.38622062         2073.555    -0.018
   4   3p1/2  1/2   1   4      -2.45871089         6932.761     0.019
   4   3p3/2  3/2  -2   3      -2.39748974         4296.349     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -40.098
                                      (S)           -40.283
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002972

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40430688      -345275.981    -0.997
   5   1s1/2  1/2  -1   2    -109.40424038       345276.078     0.997
                                                      0.097    -0.000

   5   2s1/2 -1/2  -1  12      -6.75194486       -23354.048    -1.000
   5   2s1/2  1/2  -1   3      -6.75186628        23354.033     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96404446        -3548.091    -1.000
   5   2p3/2 -1/2  -2   4      -3.96401294        -1185.595    -0.331
   5   2p1/2 -1/2   1   5      -3.99634716        -6009.437     0.330
   5   2p3/2  1/2  -2   3      -3.96398148         1179.826     0.336
   5   2p1/2  1/2   1   3      -3.99637860         6015.196    -0.336
   5   2p3/2  3/2  -2   3      -3.96395009         3548.101     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.082
  *********************************************************


          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    -355.65919454     -1761363.828    -0.992
   6   1s1/2  1/2  -1   2    -355.65917998      1761363.837     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.16150061      -154147.575    -0.999
   6   2s1/2  1/2  -1   3     -38.16120473       154149.113     0.999
                                                      1.538    -0.000

   6   2p3/2 -3/2  -2  10     -31.29537379       -25850.457    -0.998
   6   2p3/2 -1/2  -2   3     -31.29529449        -8620.924    -0.332
   6   2p1/2 -1/2   1   5     -31.71829153       -45071.295     0.331
   6   2p3/2  1/2  -2   3     -31.29521521         8612.808     0.333
   6   2p1/2  1/2   1   3     -31.71836935        45079.145    -0.332
   6   2p3/2  3/2  -2   3     -31.29513597        25850.720     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38657287       -21256.308    -1.000
   6   3s1/2  1/2  -1   3      -3.38570398        21256.168     1.000
                                                     -0.139     0.000

   6   3p3/2 -3/2  -2  14      -1.65322172        -2973.838    -1.000
   6   3p3/2 -1/2  -2   4      -1.65293050        -1006.601    -0.317
   6   3p1/2 -1/2   1   5      -1.70089497        -5184.593     0.317
   6   3p3/2  1/2  -2   3      -1.65264277          976.722     0.349
   6   3p1/2  1/2   1   3      -1.70118299         5214.503    -0.349
   6   3p3/2  3/2  -2   3      -1.65235842         2973.800     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.398
                                      (S)             1.408
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000623

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07122440     -2023744.422    -0.991
   7   1s1/2  1/2  -1   2    -392.07120007      2023744.529     0.991
                                                      0.107    -0.000

   7   2s1/2 -1/2  -1   7     -43.01621991      -180180.354    -0.998
   7   2s1/2  1/2  -1   3     -43.01552201       180184.070     0.998
                                                      3.716    -0.000

   7   2p3/2 -3/2  -2   9     -35.62157278       -30281.211    -0.998
   7   2p3/2 -1/2  -2   3     -35.62138724       -10102.898    -0.332
   7   2p1/2 -1/2   1   5     -36.14159968       -53014.156     0.331
   7   2p3/2  1/2  -2   3     -35.62120183        10084.814     0.334
   7   2p1/2  1/2   1   3     -36.14178142        53031.604    -0.333
   7   2p3/2  3/2  -2   3     -35.62101655        30281.840     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94931117       -25425.865    -1.000
   7   3s1/2  1/2  -1   3      -3.94748420        25424.865     1.000
                                                     -1.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03057534        -3607.322    -1.000
   7   3p3/2 -1/2  -2   4      -2.02996464        -1233.243    -0.307
   7   3p1/2 -1/2   1   5      -2.09097385        -6304.945     0.307
   7   3p3/2  1/2  -2   4      -2.02936594         1174.078     0.359
   7   3p1/2  1/2   1   4      -2.09157402         6364.333    -0.359
   7   3p3/2  3/2  -2   3      -2.02877858         3607.092     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.808
                                      (S)             2.823
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000513

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26094234     -2312187.002    -0.990
   8   1s1/2  1/2  -1   2    -430.26102969      2312184.789     0.990
                                                     -2.213     0.000

   8   2s1/2 -1/2  -1   7     -48.07987574      -209194.906    -0.998
   8   2s1/2  1/2  -1   3     -48.09244327       209125.242     0.998
                                                    -69.664     0.000

   8   2p3/2 -3/2  -2   9     -40.13842674       -35203.309    -0.998
   8   2p3/2 -1/2  -2   4     -40.14167976       -11582.960    -0.346
   8   2p1/2 -1/2   1   5     -40.77880546       -62045.576     0.345
   8   2p3/2  1/2  -2   3     -40.14496555        11888.987     0.319
   8   2p1/2  1/2   1   3     -40.77559195        61751.493    -0.318
   8   2p3/2  3/2  -2   3     -40.14828512        35191.542     0.998
                                                      0.178     0.000

   8   3s1/2 -1/2  -1  11      -4.48327224       -29979.949    -1.000
   8   3s1/2  1/2  -1   3      -4.51302169        30008.399     1.000
                                                     28.450    -0.000

   8   3p3/2 -3/2  -2  14      -2.37573864        -4291.871    -1.000
   8   3p3/2 -1/2  -2   4      -2.38328591        -1188.346    -0.602
   8   3p1/2 -1/2   1   5      -2.47410287        -7827.649     0.602
   8   3p3/2  1/2  -2   4      -2.39237692         2139.766    -0.047
   8   3p1/2  1/2   1   4      -2.46497067         6869.810     0.047
   8   3p3/2  3/2  -2   3      -2.40471386         4298.308     1.000
                                                      0.017    -0.000

  ---------------------------------------------------------
                                                    -43.232
                                      (S)           -43.427
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002864


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0323209002
                  INT       -0.0323209002     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005294955
                  INT       -0.0005294955     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055978
                  INT        0.0000055978     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311284918
                  INT       -0.0311284918     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009470966
                  INT       -0.0009470966     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002422113
                  INT       -0.0002422113     RAT   1.0000000000
 IT   3  charge   DNS       -0.0094969435
                  INT       -0.0094969435     RAT   1.0000000000
 IT   3  spin     DNS       -0.0031019562
                  INT       -0.0031019562     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000908736
                  INT       -0.0000908736     RAT   1.0000000000
 IT   4  charge   DNS        0.0067757569
                  INT        0.0067757569     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005774666
                  INT       -0.0005774666     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000888731
                  INT        0.0000888731     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326866266
                  INT       -0.0326866266     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003710564
                  INT       -0.0003710564     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000115143
                  INT       -0.0000115143     RAT   1.0000000000
 IT   6  charge   DNS       -0.0452281424
                  INT       -0.0452281424     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022958168
                  INT       -0.0022958168     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001321232
                  INT       -0.0001321232     RAT   1.0000000000
 IT   7  charge   DNS       -0.0338780865
                  INT       -0.0338780865     RAT   1.0000000000
 IT   7  spin     DNS       -0.0043950890
                  INT       -0.0043950890     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000667466
                  INT       -0.0000667466     RAT   1.0000000000
 IT   8  charge   DNS       -0.0154402010
                  INT       -0.0154402010     RAT   1.0000000000
 IT   8  spin     DNS        0.0031456539
                  INT        0.0031456539     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002898263
                  INT       -0.0002898263     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1133460969
 <SCF>:     TOTDOSEF    31.6778663908  TOTDOSEFX   31.6778663908

 <CHRDNS>:  TOTNOS       9.1133460969  DQ           0.1133460969
 <CHRDNS>:  TOTDOS      31.6778663908  TOTDOSX     31.6778663908


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.11334610 els.
 E_F CORRECTION     -0.00357808
 NEW FERMI ENERGY    0.69965781


  33 E= 0.6997 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   1.0468    0.0015  -0.0018  -0.00000  0.00000    -4.83 s      0.10
  p    1.5930   1.5323   -0.0475  -0.0067   0.00133  0.00000     0.03 ns     0.00
  d    1.6640   0.3309   -0.0093   0.0019  -0.00579 -0.00007    -0.02 cor    0.10
  f    0.3758   0.0600   -0.0086   0.0007  -0.00135  0.00002   -0.01
 sum   3.7927   2.9700   -0.0639  -0.0059  -0.00581 -0.00005    -4.83 v+c   -4.73
 E_band         1.28693040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6997 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1929   0.5631   -0.0030  -0.0018   0.00000  0.00000    -8.81 s      0.96
  p    2.6069   0.6765   -0.1736   0.0002   0.00198 -0.00006    -0.08 ns    -0.01
  d   15.8007   2.5957   -0.5009  -0.0179   0.03437 -0.00117    -0.19 cor    0.96
  f    0.3943   0.0669   -0.0092   0.0006  -0.00126  0.00002   -0.01
 sum  18.9947   3.9022   -0.6867  -0.0188   0.03509 -0.00121    -9.09 v+c   -8.14
 E_band         2.20734868 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6997 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1889   0.6052   -0.0024  -0.0020   0.00000  0.00000    -9.95 s      2.29
  p    2.4415   0.7411   -0.1576  -0.0011   0.00208 -0.00005    -0.04 ns    -0.01
  d   17.7567   3.5942   -0.3669  -0.0421   0.04728 -0.00032     0.05 cor    2.28
  f    0.3794   0.0636   -0.0089   0.0006  -0.00125  0.00002   -0.01
 sum  20.7665   5.0042   -0.5358  -0.0446   0.04811 -0.00034    -9.95 v+c   -7.67
 E_band         2.86365908 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6997 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1896   0.6374   -0.0032   0.0024   0.00000 -0.00000    15.97 s    -40.28
  p    2.3877   0.7809   -0.1655   0.0056   0.00236 -0.00010    -0.17 ns     0.18
  d   17.8746   4.5973   -1.3333   0.2784   0.15413 -0.00312    -2.32 cor  -40.10
  f    0.3652   0.0608   -0.0075   0.0008  -0.00117  0.00002   -0.01
 sum  20.8171   6.0764   -1.5095   0.2871   0.15531 -0.00319    13.47 v+c  -26.63
 E_band         3.49887816 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6997 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2261   1.0440    0.0041  -0.0019  -0.00000  0.00000    -5.16 s      0.08
  p    1.5491   1.5444   -0.0405  -0.0064   0.00103  0.00001     0.03 ns     0.00
  d    1.9332   0.3591   -0.0523   0.0025  -0.00719 -0.00014    -0.03 cor    0.08
  f    0.3603   0.0618   -0.0147   0.0008  -0.00156  0.00001   -0.01
 sum   4.0687   3.0094   -0.1034  -0.0050  -0.00772 -0.00012    -5.16 v+c   -5.08
 E_band         1.27839631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6997 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2247   0.5563   -0.0018  -0.0017   0.00000  0.00000    -8.10 s      1.41
  p    2.2690   0.7125   -0.1392  -0.0003   0.00159 -0.00004    -0.04 ns    -0.01
  d   13.0676   2.5995   -0.3907  -0.0246   0.02206 -0.00080    -0.10 cor    1.40
  f    0.3909   0.0681   -0.0157   0.0008  -0.00162  0.00001   -0.01
 sum  15.9522   3.9364   -0.5474  -0.0258   0.02203 -0.00083    -8.25 v+c   -6.85
 E_band         2.18371488 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6997 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2253   0.5967   -0.0012  -0.0019   0.00000  0.00000    -9.40 s      2.82
  p    2.1558   0.7719   -0.1264  -0.0014   0.00157 -0.00003    -0.01 ns    -0.01
  d   17.4414   3.5816   -0.2217  -0.0507   0.02413 -0.00017     0.11 cor    2.81
  f    0.3749   0.0649   -0.0152   0.0008  -0.00157  0.00001   -0.01
 sum  20.1974   5.0151   -0.3645  -0.0533   0.02413 -0.00018    -9.32 v+c   -6.51
 E_band         2.82330191 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6997 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2298   0.6267   -0.0018   0.0029   0.00000 -0.00000    18.06 s    -43.43
  p    2.1307   0.8066   -0.1339   0.0058   0.00180 -0.00008    -0.15 ns     0.19
  d   20.7598   4.5941   -0.2275   0.3407   0.16915 -0.00480    -3.26 cor  -43.23
  f    0.3602   0.0620   -0.0137   0.0009  -0.00149  0.00001   -0.01
 sum  23.4805   6.0894   -0.3769   0.3503   0.16947 -0.00487    14.63 v+c  -28.60
 E_band         3.46809590 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.6779   9.0000             0.1194           -0.00264
 E_band         4.90079198 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.969968027443770     
 <SCF>:   QEL    21.902232484955256     
 <SCF>:   QEL    23.004224249631147     
 <SCF>:   QEL    24.076441100811977     
 <SCF>:   QEL    13.009399364658721     
 <SCF>:   QEL    21.936390180243702     
 <SCF>:   QEL    23.015096848722639     
 <SCF>:   QEL    24.089439886945929     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96997  -0.03003   0.00000    1  -0.00533   0.00374
       2   721  22  21.90223  -0.09777   0.00000    1  -0.00533   0.00374
       3   721  23  23.00422   0.00422  -0.00000    1  -0.00533   0.00374
       4   721  24  24.07644   0.07644   0.00000    1  -0.00533   0.00374
       5   721  13  13.00940   0.00940  -0.00000    2   0.00533  -0.00374
       6   721  22  21.93639  -0.06361   0.00000    2   0.00533  -0.00374
       7   721  23  23.01510   0.01510  -0.00000    2   0.00533  -0.00374
       8   721  24  24.08944   0.08944   0.00000    2   0.00533  -0.00374

     total energy       -3090.29929587

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751003
 *******************************************************************************

     rms-error for type  1:  V =  1.0824D-01     B =  9.0526D-04
     rms-error for type  2:  V =  1.2280D-02     B =  1.8719D-03
     rms-error for type  3:  V =  9.1852D-02     B =  3.7198D-03
     rms-error for type  4:  V =  2.4136D-02     B =  2.3230D-02
     rms-error for type  5:  V =  8.5963D-02     B =  7.9919D-04
     rms-error for type  6:  V =  1.0163D-01     B =  2.5454D-03
     rms-error for type  7:  V =  7.1720D-02     B =  4.4077D-03
     rms-error for type  8:  V =  1.2979D-01     B =  1.8867D-02
     iter.  11     average:  V =  1.2979D-01     B =  2.3230D-02

     execution time for last iteration        11.833 sec


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


 *******************************************************************************
  11 ERR 0.130E+00 0.232E-01 EF  0.69966 -0.00358 D  31.678 M   0.1194  -0.0026
     ETOT      -3090.29929587    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.385792     2     2    core     -
          Al     1  13   2  s  1/2      -6.738201     2     4    core     -
          Al     1  13   2  p  1/2      -3.982431
          Al     1  13   2  p  3/2      -3.950086     6    10    core     -

          Ti     2  22   1  s  1/2    -355.643556     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144890     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701939
          Ti     2  22   2  p  3/2     -31.278861     6    10    core     -
          Ti     2  22   3  s  1/2      -3.373939     2    12    core     -
          Ti     2  22   3  p  1/2      -1.689810
          Ti     2  22   3  p  3/2      -1.641664     6    18    core     -

          V      3  23   1  s  1/2    -392.057815     2     2    core     -
          V      3  23   2  s  1/2     -43.002180     2     4    core     -
          V      3  23   2  p  1/2     -36.128027
          V      3  23   2  p  3/2     -35.607631     6    10    core     -
          V      3  23   3  s  1/2      -3.937324     2    12    core     -
          V      3  23   3  p  1/2      -2.080849
          V      3  23   3  p  3/2      -2.019342     6    18    core     -

          Cr     4  24   1  s  1/2    -430.250946     2     2    core     -
          Cr     4  24   2  s  1/2     -48.077344     2     4    core     -
          Cr     4  24   2  p  1/2     -40.768205
          Cr     4  24   2  p  3/2     -40.134408     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491283     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460644
          Cr     4  24   3  p  3/2      -2.383780     6    18    core     -

          Al     5  13   1  s  1/2    -109.404271     2     2    core     -
          Al     5  13   2  s  1/2      -6.752670     2     4    core     -
          Al     5  13   2  p  1/2      -3.997051
          Al     5  13   2  p  3/2      -3.964687     6    10    core     -

          Ti     6  22   1  s  1/2    -355.657215     2     2    core     -
          Ti     6  22   2  s  1/2     -38.160157     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717035
          Ti     6  22   2  p  3/2     -31.293966     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385639     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700552
          Ti     6  22   3  p  3/2      -1.652310     6    18    core     -

          V      7  23   1  s  1/2    -392.069302     2     2    core     -
          V      7  23   2  s  1/2     -43.014868     2     4    core     -
          V      7  23   2  p  1/2     -36.140566
          V      7  23   2  p  3/2     -35.620179     6    10    core     -
          V      7  23   3  s  1/2      -3.948336     2    12    core     -
          V      7  23   3  p  1/2      -2.091218
          V      7  23   3  p  3/2      -2.029638     6    18    core     -

          Cr     8  24   1  s  1/2    -430.256842     2     2    core     -
          Cr     8  24   2  s  1/2     -48.083695     2     4    core     -
          Cr     8  24   2  p  1/2     -40.774467
          Cr     8  24   2  p  3/2     -40.140676     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497925     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466958
          Cr     8  24   3  p  3/2      -2.390056     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38582643      -345273.529    -0.997
   1   1s1/2  1/2  -1   2    -109.38575727       345273.642     0.997
                                                      0.113    -0.000

   1   2s1/2 -1/2  -1  12      -6.73824198       -23345.183    -1.000
   1   2s1/2  1/2  -1   3      -6.73815910        23345.171     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.95013646        -3545.967    -1.000
   1   2p3/2 -1/2  -2   4      -3.95010307        -1185.060    -0.330
   1   2p1/2 -1/2   1   5      -3.98241452        -6005.701     0.330
   1   2p3/2  1/2  -2   3      -3.95006976         1178.949     0.336
   1   2p1/2  1/2   1   3      -3.98244782         6011.800    -0.336
   1   2p3/2  3/2  -2   3      -3.95003651         3545.980     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.102
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.64356252     -1761364.861    -0.992
   2   1s1/2  1/2  -1   2    -355.64354976      1761364.840     0.992
                                                     -0.021     0.000

   2   2s1/2 -1/2  -1   8     -38.14500070      -154147.521    -0.999
   2   2s1/2  1/2  -1   3     -38.14477974       154148.660     0.999
                                                      1.139    -0.000

   2   2p3/2 -3/2  -2  10     -31.27894984       -25850.606    -0.998
   2   2p3/2 -1/2  -2   3     -31.27889068        -8619.930    -0.332
   2   2p1/2 -1/2   1   5     -31.70191034       -45072.511     0.332
   2   2p3/2  1/2  -2   3     -31.27883154         8613.876     0.333
   2   2p1/2  1/2   1   3     -31.70196840        45078.368    -0.332
   2   2p3/2  3/2  -2   3     -31.27877241        25850.801     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37426083       -21234.607    -1.000
   2   3s1/2  1/2  -1   3      -3.37361714        21234.492     1.000
                                                     -0.115     0.000

   2   3p3/2 -3/2  -2  14      -1.64198328        -2968.883    -1.000
   2   3p3/2 -1/2  -2   4      -1.64176833        -1000.901    -0.321
   2   3p1/2 -1/2   1   5      -1.68970525        -5180.195     0.321
   2   3p3/2  1/2  -2   3      -1.64155530          978.771     0.345
   2   3p1/2  1/2   1   3      -1.68991852         5202.350    -0.345
   2   3p3/2  3/2  -2   3      -1.64134412         2968.852     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.995
                                      (S)             1.003
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000495

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05782711     -2023744.630    -0.991
   3   1s1/2  1/2  -1   2    -392.05780339      2023744.712     0.991
                                                      0.082    -0.000

   3   2s1/2 -1/2  -1   7     -43.00247636      -180180.441    -0.998
   3   2s1/2  1/2  -1   3     -43.00188367       180183.583     0.998
                                                      3.142    -0.000

   3   2p3/2 -3/2  -2   9     -35.60786737       -30281.292    -0.998
   3   2p3/2 -1/2  -2   3     -35.60770959       -10101.553    -0.332
   3   2p1/2 -1/2   1   5     -36.12795029       -53015.529     0.331
   3   2p3/2  1/2  -2   3     -35.60755190        10086.172     0.334
   3   2p1/2  1/2   1   3     -36.12810488        53030.372    -0.333
   3   2p3/2  3/2  -2   3     -35.60739430        30281.824     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93810100       -25409.603    -1.000
   3   3s1/2  1/2  -1   3      -3.93654776        25408.770     1.000
                                                     -0.833     0.000

   3   3p3/2 -3/2  -2  14      -2.02010664        -3603.417    -1.000
   3   3p3/2 -1/2  -2   4      -2.01958857        -1227.190    -0.311
   3   3p1/2 -1/2   1   5      -2.08060216        -6303.110     0.311
   3   3p3/2  1/2  -2   4      -2.01907918         1176.849     0.355
   3   3p1/2  1/2   1   4      -2.08111277         6353.633    -0.355
   3   3p3/2  3/2  -2   3      -2.01857803         3603.228     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.378
                                      (S)             2.391
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000489

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25090930     -2312184.663    -0.990
   4   1s1/2  1/2  -1   2    -430.25098243      2312182.651     0.990
                                                     -2.012     0.000

   4   2s1/2 -1/2  -1   7     -48.07159574      -209189.427    -0.998
   4   2s1/2  1/2  -1   3     -48.08309323       209125.618     0.998
                                                    -63.809     0.000

   4   2p3/2 -3/2  -2   9     -40.12989986       -35202.239    -0.998
   4   2p3/2 -1/2  -2   4     -40.13287761       -11595.268    -0.345
   4   2p1/2 -1/2   1   5     -40.76970324       -62032.574     0.344
   4   2p3/2  1/2  -2   3     -40.13588279        11875.152     0.320
   4   2p1/2  1/2   1   3     -40.76676426        61763.631    -0.319
   4   2p3/2  3/2  -2   3     -40.13891621        35191.462     0.998
                                                      0.163     0.000

   4   3s1/2 -1/2  -1  11      -4.47766977       -29971.241    -1.000
   4   3s1/2  1/2  -1   3      -4.50489647        29997.438     1.000
                                                     26.197    -0.000

   4   3p3/2 -3/2  -2  14      -2.37052542        -4289.672    -1.000
   4   3p3/2 -1/2  -2   4      -2.37757081        -1194.985    -0.584
   4   3p1/2 -1/2   1   5      -2.46687314        -7815.767     0.584
   4   3p3/2  1/2  -2   4      -2.38596716         2060.996    -0.013
   4   3p1/2  1/2   1   4      -2.45843881         6943.843     0.013
   4   3p3/2  3/2  -2   3      -2.39703595         4295.603     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -39.442
                                      (S)           -39.624
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002929

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40430450      -345275.758    -0.997
   5   1s1/2  1/2  -1   2    -109.40423674       345275.858     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.75270998       -23353.579    -1.000
   5   2s1/2  1/2  -1   3      -6.75262995        23353.564     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96473493        -3547.965    -1.000
   5   2p3/2 -1/2  -2   4      -3.96470281        -1185.609    -0.331
   5   2p1/2 -1/2   1   5      -3.99703509        -6009.168     0.330
   5   2p3/2  1/2  -2   3      -3.96467076         1179.730     0.336
   5   2p1/2  1/2   1   3      -3.99706713         6015.036    -0.336
   5   2p3/2  3/2  -2   3      -3.96463878         3547.976     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.085
                                      (S)             0.085
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65722239     -1761363.017    -0.992
   6   1s1/2  1/2  -1   2    -355.65720788      1761363.025     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.16030995      -154145.991    -0.999
   6   2s1/2  1/2  -1   3     -38.16000355       154147.587     0.999
                                                      1.596    -0.000

   6   2p3/2 -3/2  -2  10     -31.29408870       -25850.094    -0.998
   6   2p3/2 -1/2  -2   3     -31.29400664        -8620.946    -0.332
   6   2p1/2 -1/2   1   5     -31.71699442       -45070.538     0.331
   6   2p3/2  1/2  -2   3     -31.29392461         8612.548     0.333
   6   2p1/2  1/2   1   3     -31.71707494        45078.660    -0.332
   6   2p3/2  3/2  -2   3     -31.29384261        25850.366     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38608901       -21255.303    -1.000
   6   3s1/2  1/2  -1   3      -3.38518952        21255.157     1.000
                                                     -0.146     0.000

   6   3p3/2 -3/2  -2  14      -1.65275641        -2973.641    -1.000
   6   3p3/2 -1/2  -2   4      -1.65245486        -1007.086    -0.317
   6   3p1/2 -1/2   1   5      -1.70040632        -5183.695     0.316
   6   3p3/2  1/2  -2   3      -1.65215705          976.160     0.350
   6   3p1/2  1/2   1   3      -1.70070444         5214.655    -0.349
   6   3p3/2  3/2  -2   3      -1.65186286         2973.600     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.448
                                      (S)             1.458
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000644

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06931468     -2023743.439    -0.991
   7   1s1/2  1/2  -1   2    -392.06929017      2023743.549     0.991
                                                      0.110    -0.000

   7   2s1/2 -1/2  -1   7     -43.01523212      -180178.266    -0.998
   7   2s1/2  1/2  -1   3     -43.01450467       180182.143     0.998
                                                      3.878    -0.000

   7   2p3/2 -3/2  -2   9     -35.62046842       -30280.746    -0.998
   7   2p3/2 -1/2  -2   3     -35.62027512       -10103.127    -0.332
   7   2p1/2 -1/2   1   5     -36.14047129       -53013.008     0.331
   7   2p3/2  1/2  -2   3     -35.62008196        10084.286     0.334
   7   2p1/2  1/2   1   3     -36.14066062        53031.184    -0.333
   7   2p3/2  3/2  -2   3     -35.61988894        30281.402     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94928758       -25424.341    -1.000
   7   3s1/2  1/2  -1   3      -3.94738487        25423.289     1.000
                                                     -1.052     0.000

   7   3p3/2 -3/2  -2  14      -2.03057353        -3607.033    -1.000
   7   3p3/2 -1/2  -2   4      -2.02993713        -1234.471    -0.306
   7   3p1/2 -1/2   1   5      -2.09091838        -6303.094     0.306
   7   3p3/2  1/2  -2   4      -2.02931377         1172.864     0.360
   7   3p1/2  1/2   1   4      -2.09154328         6364.936    -0.360
   7   3p3/2  3/2  -2   3      -2.02870268         3606.791     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.921
                                      (S)             2.936
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000532

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25679986     -2312184.859    -0.990
   8   1s1/2  1/2  -1   2    -430.25688348      2312182.675     0.990
                                                     -2.185     0.000

   8   2s1/2 -1/2  -1   7     -48.07746898      -209190.278    -0.998
   8   2s1/2  1/2  -1   3     -48.08992294       209121.218     0.998
                                                    -69.060     0.000

   8   2p3/2 -3/2  -2   9     -40.13579207       -35202.340    -0.998
   8   2p3/2 -1/2  -2   4     -40.13901560       -11583.991    -0.346
   8   2p1/2 -1/2   1   5     -40.77609206       -62042.693     0.345
   8   2p3/2  1/2  -2   3     -40.14227131        11887.216     0.319
   8   2p1/2  1/2   1   3     -40.77290801        61751.309    -0.318
   8   2p3/2  3/2  -2   3     -40.14556018        35190.675     0.998
                                                      0.176     0.000

   8   3s1/2 -1/2  -1  11      -4.48319333       -29975.969    -1.000
   8   3s1/2  1/2  -1   3      -4.51265735        30004.280     1.000
                                                     28.311    -0.000

   8   3p3/2 -3/2  -2  14      -2.37571024        -4291.113    -1.000
   8   3p3/2 -1/2  -2   4      -2.38320100        -1188.867    -0.600
   8   3p1/2 -1/2   1   5      -2.47383483        -7825.490     0.600
   8   3p3/2  1/2  -2   4      -2.39221349         2130.488    -0.043
   8   3p1/2  1/2   1   4      -2.46478137         6877.481     0.043
   8   3p3/2  3/2  -2   3      -2.40440371         4297.518     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -42.741
                                      (S)           -42.934
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002835


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318311805
                  INT       -0.0318311805     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004760340
                  INT       -0.0004760340     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000080672
                  INT        0.0000080672     RAT   1.0000000000
 IT   2  charge   DNS       -0.0340375466
                  INT       -0.0340375466     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005937938
                  INT       -0.0005937938     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002511563
                  INT       -0.0002511563     RAT   1.0000000000
 IT   3  charge   DNS       -0.0109288841
                  INT       -0.0109288841     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027459271
                  INT       -0.0027459271     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001231476
                  INT       -0.0001231476     RAT   1.0000000000
 IT   4  charge   DNS        0.0077624903
                  INT        0.0077624903     RAT   1.0000000000
 IT   4  spin     DNS        0.0004915677
                  INT        0.0004915677     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000283756
                  INT        0.0000283756     RAT   1.0000000000
 IT   5  charge   DNS       -0.0324248528
                  INT       -0.0324248528     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003181261
                  INT       -0.0003181261     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000058384
                  INT       -0.0000058384     RAT   1.0000000000
 IT   6  charge   DNS       -0.0456922595
                  INT       -0.0456922595     RAT   1.0000000000
 IT   6  spin     DNS       -0.0019073228
                  INT       -0.0019073228     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001395847
                  INT       -0.0001395847     RAT   1.0000000000
 IT   7  charge   DNS       -0.0333779984
                  INT       -0.0333779984     RAT   1.0000000000
 IT   7  spin     DNS       -0.0040757771
                  INT       -0.0040757771     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000736952
                  INT       -0.0000736952     RAT   1.0000000000
 IT   8  charge   DNS       -0.0140970042
                  INT       -0.0140970042     RAT   1.0000000000
 IT   8  spin     DNS        0.0037100177
                  INT        0.0037100177     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003094512
                  INT       -0.0003094512     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9943984829
 <SCF>:     TOTDOSEF    32.8574302795  TOTDOSEFX   32.8574302795

 <CHRDNS>:  TOTNOS       8.9943984829  DQ          -0.0056015171
 <CHRDNS>:  TOTDOS      32.8574302795  TOTDOSX     32.8574302795


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00560152 els.
 E_F CORRECTION      0.00017048
 NEW FERMI ENERGY    0.69982828


  33 E= 0.6998 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0475    0.0012  -0.0017  -0.00000  0.00000    -4.75 s      0.10
  p    1.7048   1.5340   -0.0509  -0.0066   0.00136  0.00000     0.03 ns     0.00
  d    1.6645   0.3314   -0.0133   0.0018  -0.00540 -0.00007    -0.02 cor    0.10
  f    0.3832   0.0601   -0.0097   0.0007  -0.00124  0.00002   -0.01
 sum   3.9174   2.9730   -0.0727  -0.0059  -0.00528 -0.00005    -4.75 v+c   -4.64
 E_band         1.28802556 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2040   0.5631   -0.0032  -0.0018   0.00000  0.00000    -8.71 s      1.00
  p    2.7868   0.6761   -0.1680   0.0002   0.00171 -0.00006    -0.08 ns    -0.01
  d   16.2288   2.5964   -0.4728  -0.0180   0.02409 -0.00113    -0.18 cor    1.00
  f    0.4031   0.0669   -0.0103   0.0006  -0.00114  0.00002   -0.01
 sum  19.6228   3.9026   -0.6542  -0.0189   0.02466 -0.00117    -8.97 v+c   -7.98
 E_band         2.20791780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1993   0.6051   -0.0026  -0.0020   0.00000  0.00000    -9.87 s      2.39
  p    2.6258   0.7406   -0.1565  -0.0011   0.00191 -0.00005    -0.04 ns    -0.01
  d   18.6216   3.5882   -0.3805  -0.0423   0.04125 -0.00030     0.05 cor    2.38
  f    0.3875   0.0637   -0.0099   0.0006  -0.00113  0.00002   -0.01
 sum  21.8343   4.9976   -0.5494  -0.0447   0.04203 -0.00032    -9.87 v+c   -7.49
 E_band         2.86028643 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6374   -0.0035   0.0023   0.00000 -0.00000    15.68 s    -39.62
  p    2.5724   0.7806   -0.1660   0.0055   0.00222 -0.00010    -0.17 ns     0.18
  d   18.7796   4.5961   -1.4551   0.2746   0.15829 -0.00310    -2.30 cor  -39.44
  f    0.3731   0.0608   -0.0085   0.0008  -0.00106  0.00002   -0.01
 sum  21.9247   6.0749   -1.6331   0.2832   0.15946 -0.00317    13.21 v+c  -26.23
 E_band         3.49862134 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2291   1.0443    0.0032  -0.0018  -0.00000  0.00000    -5.06 s      0.08
  p    1.6499   1.5450   -0.0432  -0.0063   0.00106  0.00001     0.03 ns     0.00
  d    1.9531   0.3593   -0.0493   0.0024  -0.00700 -0.00014    -0.02 cor    0.08
  f    0.3723   0.0618   -0.0150   0.0008  -0.00147  0.00001   -0.01
 sum   4.2044   3.0105   -0.1043  -0.0050  -0.00741 -0.00012    -5.07 v+c   -4.98
 E_band         1.27893668 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2338   0.5562   -0.0026  -0.0016   0.00000  0.00000    -8.00 s      1.46
  p    2.4286   0.7121   -0.1379  -0.0004   0.00152 -0.00004    -0.04 ns    -0.01
  d   13.3787   2.5954   -0.4144  -0.0243   0.01830 -0.00078    -0.10 cor    1.45
  f    0.4041   0.0681   -0.0161   0.0008  -0.00153  0.00001   -0.01
 sum  16.4453   3.9318   -0.5710  -0.0256   0.01830 -0.00081    -8.14 v+c   -6.69
 E_band         2.18147660 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2338   0.5969   -0.0020  -0.0019   0.00000  0.00000    -9.34 s      2.94
  p    2.3134   0.7719   -0.1271  -0.0014   0.00154 -0.00003    -0.01 ns    -0.02
  d   17.8822   3.5859   -0.2884  -0.0508   0.02184 -0.00014     0.12 cor    2.92
  f    0.3876   0.0649   -0.0155   0.0007  -0.00147  0.00001   -0.01
 sum  20.8170   5.0196   -0.4331  -0.0533   0.02191 -0.00016    -9.24 v+c   -6.32
 E_band         2.82636677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2381   0.6268   -0.0027   0.0029   0.00000 -0.00000    17.88 s    -42.93
  p    2.2883   0.8068   -0.1357   0.0057   0.00180 -0.00008    -0.15 ns     0.19
  d   21.1932   4.5979   -0.3819   0.3379   0.16542 -0.00472    -3.22 cor  -42.74
  f    0.3724   0.0620   -0.0140   0.0009  -0.00140  0.00001   -0.01
 sum  24.0920   6.0935   -0.5342   0.3474   0.16582 -0.00479    14.51 v+c  -28.24
 E_band         3.47105212 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.8574   9.0000             0.1178           -0.00259
 E_band         4.90128881 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.972998407390415     
 <SCF>:   QEL    21.902586243464953     
 <SCF>:   QEL    22.997606604218035     
 <SCF>:   QEL    24.074932804230176     
 <SCF>:   QEL    13.010453045927633     
 <SCF>:   QEL    21.931759061311091     
 <SCF>:   QEL    23.019591527285321     
 <SCF>:   QEL    24.093549241439515     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97300  -0.02700   0.00000    1  -0.00612   0.00429
       2   721  22  21.90259  -0.09741   0.00000    1  -0.00612   0.00429
       3   721  23  22.99761  -0.00239  -0.00000    1  -0.00612   0.00429
       4   721  24  24.07493   0.07493  -0.00000    1  -0.00612   0.00429
       5   721  13  13.01045   0.01045   0.00000    2   0.00612  -0.00429
       6   721  22  21.93176  -0.06824  -0.00000    2   0.00612  -0.00429
       7   721  23  23.01959   0.01959   0.00000    2   0.00612  -0.00429
       8   721  24  24.09355   0.09355  -0.00000    2   0.00612  -0.00429

     total energy       -3090.29909609

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751021
 *******************************************************************************

     rms-error for type  1:  V =  6.3784D-02     B =  8.1326D-04
     rms-error for type  2:  V =  1.4815D-02     B =  1.8046D-03
     rms-error for type  3:  V =  2.0792D-02     B =  3.5576D-03
     rms-error for type  4:  V =  2.0681D-02     B =  2.2526D-02
     rms-error for type  5:  V =  8.8897D-02     B =  7.3653D-04
     rms-error for type  6:  V =  3.5380D-02     B =  2.3513D-03
     rms-error for type  7:  V =  2.4611D-02     B =  4.1760D-03
     rms-error for type  8:  V =  8.6858D-02     B =  1.8302D-02
     iter.  12     average:  V =  8.8897D-02     B =  2.2526D-02

     execution time for last iteration        11.827 sec


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


 *******************************************************************************
  12 ERR 0.889E-01 0.225E-01 EF  0.69983  0.00017 D  32.857 M   0.1178  -0.0026
     ETOT      -3090.29909609    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386333     2     2    core     -
          Al     1  13   2  s  1/2      -6.739616     2     4    core     -
          Al     1  13   2  p  1/2      -3.983754
          Al     1  13   2  p  3/2      -3.951410     6    10    core     -

          Ti     2  22   1  s  1/2    -355.642096     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144434     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701357
          Ti     2  22   2  p  3/2     -31.278287     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374133     2    12    core     -
          Ti     2  22   3  p  1/2      -1.689988
          Ti     2  22   3  p  3/2      -1.641842     6    18    core     -

          V      3  23   1  s  1/2    -392.055411     2     2    core     -
          V      3  23   2  s  1/2     -43.001010     2     4    core     -
          V      3  23   2  p  1/2     -36.126693
          V      3  23   2  p  3/2     -35.606307     6    10    core     -
          V      3  23   3  s  1/2      -3.937337     2    12    core     -
          V      3  23   3  p  1/2      -2.080873
          V      3  23   3  p  3/2      -2.019372     6    18    core     -

          Cr     4  24   1  s  1/2    -430.245717     2     2    core     -
          Cr     4  24   2  s  1/2     -48.074310     2     4    core     -
          Cr     4  24   2  p  1/2     -40.764866
          Cr     4  24   2  p  3/2     -40.131092     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491103     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460503
          Cr     4  24   3  p  3/2      -2.383656     6    18    core     -

          Al     5  13   1  s  1/2    -109.403343     2     2    core     -
          Al     5  13   2  s  1/2      -6.752840     2     4    core     -
          Al     5  13   2  p  1/2      -3.997116
          Al     5  13   2  p  3/2      -3.964754     6    10    core     -

          Ti     6  22   1  s  1/2    -355.655337     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159261     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716013
          Ti     6  22   2  p  3/2     -31.292952     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385540     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700458
          Ti     6  22   3  p  3/2      -1.652218     6    18    core     -

          V      7  23   1  s  1/2    -392.066720     2     2    core     -
          V      7  23   2  s  1/2     -43.013444     2     4    core     -
          V      7  23   2  p  1/2     -36.138985
          V      7  23   2  p  3/2     -35.618609     6    10    core     -
          V      7  23   3  s  1/2      -3.948159     2    12    core     -
          V      7  23   3  p  1/2      -2.091067
          V      7  23   3  p  3/2      -2.029494     6    18    core     -

          Cr     8  24   1  s  1/2    -430.251790     2     2    core     -
          Cr     8  24   2  s  1/2     -48.080734     2     4    core     -
          Cr     8  24   2  p  1/2     -40.771213
          Cr     8  24   2  p  3/2     -40.137445     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497763     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466839
          Cr     8  24   3  p  3/2      -2.389955     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38636855      -345273.315    -0.997
   1   1s1/2  1/2  -1   2    -109.38629789       345273.431     0.997
                                                      0.116    -0.000

   1   2s1/2 -1/2  -1  12      -6.73965814       -23344.786    -1.000
   1   2s1/2  1/2  -1   3      -6.73957352        23344.774     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.95146136        -3545.855    -1.000
   1   2p3/2 -1/2  -2   4      -3.95142725        -1185.089    -0.330
   1   2p1/2 -1/2   1   5      -3.98373673        -6005.441     0.330
   1   2p3/2  1/2  -2   3      -3.95139322         1178.847     0.336
   1   2p1/2  1/2   1   3      -3.98377075         6011.671    -0.336
   1   2p3/2  3/2  -2   3      -3.95135926         3545.867     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.105
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.64210221     -1761363.766    -0.992
   2   1s1/2  1/2  -1   2    -355.64208961      1761363.744     0.992
                                                     -0.022     0.000

   2   2s1/2 -1/2  -1   8     -38.14455024      -154145.605    -0.999
   2   2s1/2  1/2  -1   3     -38.14431828       154146.805     0.999
                                                      1.200    -0.000

   2   2p3/2 -3/2  -2  10     -31.27838029       -25850.156    -0.998
   2   2p3/2 -1/2  -2   3     -31.27831827        -8619.929    -0.332
   2   2p1/2 -1/2   1   5     -31.70132694       -45071.597     0.332
   2   2p3/2  1/2  -2   3     -31.27825627         8613.581     0.333
   2   2p1/2  1/2   1   3     -31.70138780        45077.737    -0.332
   2   2p3/2  3/2  -2   3     -31.27819429        25850.361     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37447077       -21234.298    -1.000
   2   3s1/2  1/2  -1   3      -3.37379480        21234.177     1.000
                                                     -0.121     0.000

   2   3p3/2 -3/2  -2  14      -1.64217770        -2968.860    -1.000
   2   3p3/2 -1/2  -2   4      -1.64195191        -1001.468    -0.321
   2   3p1/2 -1/2   1   5      -1.68987810        -5179.570     0.321
   2   3p3/2  1/2  -2   3      -1.64172822          978.232     0.346
   2   3p1/2  1/2   1   3      -1.69010204         5202.834    -0.345
   2   3p3/2  3/2  -2   3      -1.64150658         2968.828     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.049
                                      (S)             1.057
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000519

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05542265     -2023743.262    -0.991
   3   1s1/2  1/2  -1   2    -392.05539882      2023743.347     0.991
                                                      0.085    -0.000

   3   2s1/2 -1/2  -1   7     -43.00132301      -180177.661    -0.998
   3   2s1/2  1/2  -1   3     -43.00069614       180180.990     0.998
                                                      3.329    -0.000

   3   2p3/2 -3/2  -2   9     -35.60655742       -30280.670    -0.998
   3   2p3/2 -1/2  -2   3     -35.60639068       -10101.789    -0.332
   3   2p1/2 -1/2   1   5     -36.12661093       -53014.054     0.331
   3   2p3/2  1/2  -2   3     -35.60622404        10085.535     0.334
   3   2p1/2  1/2   1   3     -36.12677429        53029.738    -0.333
   3   2p3/2  3/2  -2   3     -35.60605750        30281.233     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93815796       -25407.958    -1.000
   3   3s1/2  1/2  -1   3      -3.93651683        25407.067     1.000
                                                     -0.891     0.000

   3   3p3/2 -3/2  -2  14      -2.02017920        -3603.121    -1.000
   3   3p3/2 -1/2  -2   4      -2.01963147        -1228.612    -0.310
   3   3p1/2 -1/2   1   5      -2.08061291        -6301.044     0.309
   3   3p3/2  1/2  -2   4      -2.01909343         1175.436     0.356
   3   3p1/2  1/2   1   4      -2.08115226         6354.416    -0.356
   3   3p3/2  3/2  -2   3      -2.01856458         3602.918     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.509
                                      (S)             2.523
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000514

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24568320     -2312181.839    -0.990
   4   1s1/2  1/2  -1   2    -430.24575086      2312179.879     0.990
                                                     -1.960     0.000

   4   2s1/2 -1/2  -1   7     -48.06867952      -209183.178    -0.998
   4   2s1/2  1/2  -1   3     -48.07994038       209120.646     0.998
                                                    -62.532     0.000

   4   2p3/2 -3/2  -2   9     -40.12667752       -35200.937    -0.998
   4   2p3/2 -1/2  -2   4     -40.12959402       -11597.655    -0.345
   4   2p1/2 -1/2   1   5     -40.76633192       -62027.823     0.344
   4   2p3/2  1/2  -2   3     -40.13253684        11871.728     0.320
   4   2p1/2  1/2   1   3     -40.76345398        61764.471    -0.319
   4   2p3/2  3/2  -2   3     -40.13550672        35190.376     0.998
                                                      0.160     0.000

   4   3s1/2 -1/2  -1  11      -4.47777935       -29966.532    -1.000
   4   3s1/2  1/2  -1   3      -4.50442646        29992.341     1.000
                                                     25.809    -0.000

   4   3p3/2 -3/2  -2  14      -2.37068592        -4288.797    -1.000
   4   3p3/2 -1/2  -2   4      -2.37761221        -1196.675    -0.580
   4   3p1/2 -1/2   1   5      -2.46656636        -7812.099     0.580
   4   3p3/2  1/2  -2   4      -2.38584533         2043.063    -0.005
   4   3p1/2  1/2   1   4      -2.45829584         6959.886     0.005
   4   3p3/2  3/2  -2   3      -2.39662739         4294.639     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -38.506
                                      (S)           -38.683
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002866

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40337776      -345275.426    -0.997
   5   1s1/2  1/2  -1   2    -109.40330853       345275.528     0.997
                                                      0.102    -0.000

   5   2s1/2 -1/2  -1  12      -6.75288071       -23352.803    -1.000
   5   2s1/2  1/2  -1   3      -6.75279897        23352.787     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96480264        -3547.763    -1.000
   5   2p3/2 -1/2  -2   4      -3.96476982        -1185.606    -0.330
   5   2p1/2 -1/2   1   5      -3.99709927        -6008.759     0.330
   5   2p3/2  1/2  -2   3      -3.96473707         1179.599     0.336
   5   2p1/2  1/2   1   3      -3.99713200         6014.755    -0.336
   5   2p3/2  3/2  -2   3      -3.96470439         3547.774     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (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    -355.65534438     -1761361.993    -0.992
   6   1s1/2  1/2  -1   2    -355.65532998      1761362.001     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15942083      -154144.028    -0.999
   6   2s1/2  1/2  -1   3     -38.15910092       154145.698     0.999
                                                      1.670    -0.000

   6   2p3/2 -3/2  -2  10     -31.29308056       -25849.640    -0.998
   6   2p3/2 -1/2  -2   3     -31.29299496        -8620.978    -0.332
   6   2p1/2 -1/2   1   5     -31.71597105       -45069.587     0.331
   6   2p3/2  1/2  -2   3     -31.29290940         8612.218     0.333
   6   2p1/2  1/2   1   3     -31.71605504        45078.058    -0.332
   6   2p3/2  3/2  -2   3     -31.29282387        25849.925     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38600983       -21254.390    -1.000
   6   3s1/2  1/2  -1   3      -3.38507097        21254.235     1.000
                                                     -0.156     0.000

   6   3p3/2 -3/2  -2  14      -1.65268473        -2973.481    -1.000
   6   3p3/2 -1/2  -2   4      -1.65236986        -1007.744    -0.316
   6   3p1/2 -1/2   1   5      -1.70030621        -5182.697     0.316
   6   3p3/2  1/2  -2   3      -1.65205908          975.469     0.350
   6   3p1/2  1/2   1   3      -1.70061732         5215.008    -0.350
   6   3p3/2  3/2  -2   3      -1.65175222         2973.437     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.512
                                      (S)             1.523
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000671

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06673201     -2023742.202    -0.991
   7   1s1/2  1/2  -1   2    -392.06670735      2023742.316     0.991
                                                      0.114    -0.000

   7   2s1/2 -1/2  -1   7     -43.01382818      -180175.565    -0.998
   7   2s1/2  1/2  -1   3     -43.01306065       180179.663     0.998
                                                      4.098    -0.000

   7   2p3/2 -3/2  -2   9     -35.61891444       -30280.147    -0.998
   7   2p3/2 -1/2  -2   3     -35.61871061       -10103.448    -0.332
   7   2p1/2 -1/2   1   5     -36.13888534       -53011.506     0.331
   7   2p3/2  1/2  -2   3     -35.61850695        10083.582     0.334
   7   2p1/2  1/2   1   3     -36.13908496        53030.669    -0.333
   7   2p3/2  3/2  -2   3     -35.61830343        30280.841     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.94916195       -25422.249    -1.000
   7   3s1/2  1/2  -1   3      -3.94715649        25421.127     1.000
                                                     -1.122     0.000

   7   3p3/2 -3/2  -2  14      -2.03047953        -3606.632    -1.000
   7   3p3/2 -1/2  -2   4      -2.02980821        -1236.142    -0.304
   7   3p1/2 -1/2   1   5      -2.09075151        -6300.563     0.304
   7   3p3/2  1/2  -2   4      -2.02915140         1171.222     0.361
   7   3p1/2  1/2   1   4      -2.09140998         6365.734    -0.361
   7   3p3/2  3/2  -2   3      -2.02850819         3606.374     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.074
                                      (S)             3.090
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000559

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25175028     -2312182.200    -0.990
   8   1s1/2  1/2  -1   2    -430.25182896      2312180.055     0.990
                                                     -2.145     0.000

   8   2s1/2 -1/2  -1   7     -48.07459038      -209184.449    -0.998
   8   2s1/2  1/2  -1   3     -48.08687848       209116.274     0.998
                                                    -68.175     0.000

   8   2p3/2 -3/2  -2   9     -40.13262702       -35201.121    -0.998
   8   2p3/2 -1/2  -2   4     -40.13580754       -11585.561    -0.346
   8   2p1/2 -1/2   1   5     -40.77281610       -62038.830     0.345
   8   2p3/2  1/2  -2   3     -40.13901938        11884.700     0.319
   8   2p1/2  1/2   1   3     -40.76967501        61751.381    -0.318
   8   2p3/2  3/2  -2   3     -40.14226350        35189.605     0.998
                                                      0.174     0.000

   8   3s1/2 -1/2  -1  11      -4.48323767       -29971.084    -1.000
   8   3s1/2  1/2  -1   3      -4.51228809        29999.174     1.000
                                                     28.090    -0.000

   8   3p3/2 -3/2  -2  14      -2.37581332        -4290.192    -1.000
   8   3p3/2 -1/2  -2   4      -2.38322191        -1189.712    -0.597
   8   3p1/2 -1/2   1   5      -2.47359470        -7822.634     0.597
   8   3p3/2  1/2  -2   4      -2.39212035         2117.165    -0.037
   8   3p1/2  1/2   1   4      -2.46465563         6888.842     0.038
   8   3p3/2  3/2  -2   3      -2.40409907         4296.546     1.000
                                                      0.015    -0.000

  ---------------------------------------------------------
                                                    -42.041
                                      (S)           -42.229
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002794


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318591608
                  INT       -0.0318591608     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004681318
                  INT       -0.0004681318     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000076649
                  INT        0.0000076649     RAT   1.0000000000
 IT   2  charge   DNS       -0.0338545277
                  INT       -0.0338545277     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006285342
                  INT       -0.0006285342     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002447506
                  INT       -0.0002447506     RAT   1.0000000000
 IT   3  charge   DNS       -0.0108219399
                  INT       -0.0108219399     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027563311
                  INT       -0.0027563311     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001168152
                  INT       -0.0001168152     RAT   1.0000000000
 IT   4  charge   DNS        0.0077658007
                  INT        0.0077658007     RAT   1.0000000000
 IT   4  spin     DNS        0.0004052696
                  INT        0.0004052696     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000315475
                  INT        0.0000315475     RAT   1.0000000000
 IT   5  charge   DNS       -0.0324338835
                  INT       -0.0324338835     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003150422
                  INT       -0.0003150422     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000060826
                  INT       -0.0000060826     RAT   1.0000000000
 IT   6  charge   DNS       -0.0456549798
                  INT       -0.0456549798     RAT   1.0000000000
 IT   6  spin     DNS       -0.0018963698
                  INT       -0.0018963698     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001356248
                  INT       -0.0001356248     RAT   1.0000000000
 IT   7  charge   DNS       -0.0333871871
                  INT       -0.0333871871     RAT   1.0000000000
 IT   7  spin     DNS       -0.0040244974
                  INT       -0.0040244974     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000701055
                  INT       -0.0000701055     RAT   1.0000000000
 IT   8  charge   DNS       -0.0141130969
                  INT       -0.0141130969     RAT   1.0000000000
 IT   8  spin     DNS        0.0036572350
                  INT        0.0036572350     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003021640
                  INT       -0.0003021640     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0009622066
 <SCF>:     TOTDOSEF    32.7828481075  TOTDOSEFX   32.7828481075

 <CHRDNS>:  TOTNOS       9.0009622066  DQ           0.0009622066
 <CHRDNS>:  TOTDOS      32.7828481075  TOTDOSX     32.7828481075


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00096221 els.
 E_F CORRECTION     -0.00002935
 NEW FERMI ENERGY    0.69979893


  33 E= 0.6998 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1646   1.0479    0.0012  -0.0017  -0.00000  0.00000    -4.65 s      0.10
  p    1.6980   1.5347   -0.0488  -0.0065   0.00133  0.00000     0.03 ns     0.00
  d    1.6648   0.3315   -0.0127   0.0018  -0.00532 -0.00007    -0.02 cor    0.10
  f    0.3827   0.0601   -0.0094   0.0006  -0.00122  0.00002   -0.01
 sum   3.9102   2.9742   -0.0697  -0.0058  -0.00521 -0.00005    -4.64 v+c   -4.54
 E_band         1.28823986 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2034   0.5631   -0.0031  -0.0017   0.00000  0.00000    -8.56 s      1.06
  p    2.7779   0.6760   -0.1641   0.0001   0.00170 -0.00006    -0.07 ns    -0.01
  d   16.2145   2.5978   -0.4654  -0.0181   0.02442 -0.00110    -0.18 cor    1.05
  f    0.4025   0.0669   -0.0099   0.0006  -0.00113  0.00002   -0.01
 sum  19.5984   3.9038   -0.6424  -0.0191   0.02499 -0.00114    -8.82 v+c   -7.77
 E_band         2.20860254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1988   0.6051   -0.0025  -0.0020   0.00000  0.00000    -9.77 s      2.52
  p    2.6163   0.7406   -0.1524  -0.0012   0.00188 -0.00005    -0.04 ns    -0.01
  d   18.5779   3.5893   -0.3666  -0.0427   0.04050 -0.00027     0.06 cor    2.51
  f    0.3870   0.0637   -0.0096   0.0006  -0.00111  0.00002   -0.01
 sum  21.7800   4.9987   -0.5311  -0.0452   0.04127 -0.00029    -9.75 v+c   -7.24
 E_band         2.86078046 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1991   0.6375   -0.0034   0.0023   0.00000 -0.00000    15.27 s    -38.68
  p    2.5627   0.7806   -0.1616   0.0053   0.00219 -0.00010    -0.16 ns     0.18
  d   18.7261   4.5958   -1.4118   0.2684   0.15465 -0.00303    -2.25 cor  -38.51
  f    0.3725   0.0608   -0.0082   0.0007  -0.00105  0.00002   -0.01
 sum  21.8605   6.0747   -1.5850   0.2767   0.15579 -0.00310    12.85 v+c  -25.66
 E_band         3.49836932 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2289   1.0439    0.0032  -0.0018  -0.00000  0.00000    -4.94 s      0.09
  p    1.6454   1.5438   -0.0416  -0.0062   0.00103  0.00001     0.03 ns     0.00
  d    1.9513   0.3591   -0.0483   0.0024  -0.00684 -0.00013    -0.02 cor    0.09
  f    0.3716   0.0618   -0.0146   0.0007  -0.00144  0.00001   -0.01
 sum   4.1973   3.0086   -0.1013  -0.0049  -0.00725 -0.00012    -4.94 v+c   -4.86
 E_band         1.27838735 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2333   0.5561   -0.0024  -0.0016   0.00000  0.00000    -7.87 s      1.52
  p    2.4198   0.7121   -0.1342  -0.0004   0.00150 -0.00004    -0.04 ns    -0.01
  d   13.3564   2.5943   -0.4014  -0.0242   0.01813 -0.00076    -0.09 cor    1.51
  f    0.4035   0.0681   -0.0157   0.0007  -0.00150  0.00001   -0.01
 sum  16.4130   3.9306   -0.5538  -0.0255   0.01813 -0.00079    -8.01 v+c   -6.50
 E_band         2.18064493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2333   0.5969   -0.0018  -0.0019   0.00000  0.00000    -9.25 s      3.09
  p    2.3043   0.7720   -0.1234  -0.0015   0.00151 -0.00003    -0.01 ns    -0.02
  d   17.8458   3.5845   -0.2748  -0.0510   0.02130 -0.00011     0.13 cor    3.07
  f    0.3870   0.0649   -0.0152   0.0007  -0.00145  0.00001   -0.01
 sum  20.7704   5.0184   -0.4152  -0.0536   0.02136 -0.00013    -9.14 v+c   -6.07
 E_band         2.82537120 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2376   0.6269   -0.0025   0.0028   0.00000 -0.00000    17.62 s    -42.23
  p    2.2789   0.8070   -0.1318   0.0056   0.00176 -0.00008    -0.15 ns     0.19
  d   21.1438   4.5985   -0.3641   0.3331   0.16296 -0.00465    -3.17 cor  -42.04
  f    0.3719   0.0621   -0.0136   0.0009  -0.00137  0.00001   -0.01
 sum  24.0321   6.0945   -0.5120   0.3424   0.16334 -0.00471    14.29 v+c  -27.75
 E_band         3.47120081 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7828   9.0000             0.1147           -0.00252
 E_band         4.90092215 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.974155604464306     
 <SCF>:   QEL    21.903798355198091     
 <SCF>:   QEL    22.998650500476558     
 <SCF>:   QEL    24.074679707809818     
 <SCF>:   QEL    13.008633517134264     
 <SCF>:   QEL    21.930574793656067     
 <SCF>:   QEL    23.018376630372355     
 <SCF>:   QEL    24.094516792459228     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97416  -0.02584  -0.00000    1  -0.00535   0.00375
       2   721  22  21.90380  -0.09620   0.00000    1  -0.00535   0.00375
       3   721  23  22.99865  -0.00135   0.00000    1  -0.00535   0.00375
       4   721  24  24.07468   0.07468  -0.00000    1  -0.00535   0.00375
       5   721  13  13.00863   0.00863   0.00000    2   0.00535  -0.00375
       6   721  22  21.93057  -0.06943  -0.00000    2   0.00535  -0.00375
       7   721  23  23.01838   0.01838  -0.00000    2   0.00535  -0.00375
       8   721  24  24.09452   0.09452  -0.00000    2   0.00535  -0.00375

     total energy       -3090.29913257

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751030
 *******************************************************************************

     rms-error for type  1:  V =  5.6227D-02     B =  7.2332D-04
     rms-error for type  2:  V =  1.7981D-02     B =  1.7386D-03
     rms-error for type  3:  V =  2.5288D-02     B =  3.3932D-03
     rms-error for type  4:  V =  2.0351D-02     B =  2.1734D-02
     rms-error for type  5:  V =  6.9637D-02     B =  6.6775D-04
     rms-error for type  6:  V =  2.9037D-02     B =  2.1925D-03
     rms-error for type  7:  V =  2.9438D-02     B =  3.9313D-03
     rms-error for type  8:  V =  6.5468D-02     B =  1.7640D-02
     iter.  13     average:  V =  6.9637D-02     B =  2.1734D-02

     execution time for last iteration        11.777 sec


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


 *******************************************************************************
  13 ERR 0.696E-01 0.217E-01 EF  0.69980 -0.00003 D  32.783 M   0.1147  -0.0025
     ETOT      -3090.29913257    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388880     2     2    core     -
          Al     1  13   2  s  1/2      -6.745023     2     4    core     -
          Al     1  13   2  p  1/2      -3.988851
          Al     1  13   2  p  3/2      -3.956512     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637223     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142907     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699412
          Ti     2  22   2  p  3/2     -31.276369     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374668     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690462
          Ti     2  22   3  p  3/2      -1.642317     6    18    core     -

          V      3  23   1  s  1/2    -392.047513     2     2    core     -
          V      3  23   2  s  1/2     -42.997205     2     4    core     -
          V      3  23   2  p  1/2     -36.122344
          V      3  23   2  p  3/2     -35.601997     6    10    core     -
          V      3  23   3  s  1/2      -3.937295     2    12    core     -
          V      3  23   3  p  1/2      -2.080855
          V      3  23   3  p  3/2      -2.019369     6    18    core     -

          Cr     4  24   1  s  1/2    -430.228793     2     2    core     -
          Cr     4  24   2  s  1/2     -48.064737     2     4    core     -
          Cr     4  24   2  p  1/2     -40.754275
          Cr     4  24   2  p  3/2     -40.120580     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490815     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460321
          Cr     4  24   3  p  3/2      -2.383527     6    18    core     -

          Al     5  13   1  s  1/2    -109.401665     2     2    core     -
          Al     5  13   2  s  1/2      -6.754673     2     4    core     -
          Al     5  13   2  p  1/2      -3.998601
          Al     5  13   2  p  3/2      -3.966246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649471     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156660     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712996
          Ti     6  22   2  p  3/2     -31.289962     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385406     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700319
          Ti     6  22   3  p  3/2      -1.652086     6    18    core     -

          V      7  23   1  s  1/2    -392.058874     2     2    core     -
          V      7  23   2  s  1/2     -43.009431     2     4    core     -
          V      7  23   2  p  1/2     -36.134457
          V      7  23   2  p  3/2     -35.614117     6    10    core     -
          V      7  23   3  s  1/2      -3.947988     2    12    core     -
          V      7  23   3  p  1/2      -2.090952
          V      7  23   3  p  3/2      -2.029399     6    18    core     -

          Cr     8  24   1  s  1/2    -430.235430     2     2    core     -
          Cr     8  24   2  s  1/2     -48.071389     2     4    core     -
          Cr     8  24   2  p  1/2     -40.760893
          Cr     8  24   2  p  3/2     -40.127200     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497523     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466722
          Cr     8  24   3  p  3/2      -2.389892     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38891731      -345272.667    -0.997
   1   1s1/2  1/2  -1   2    -109.38884169       345272.793     0.997
                                                      0.126    -0.000

   1   2s1/2 -1/2  -1  12      -6.74506858       -23343.615    -1.000
   1   2s1/2  1/2  -1   3      -6.74497817        23343.604     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.95656646        -3545.514    -1.000
   1   2p3/2 -1/2  -2   4      -3.95652995        -1185.196    -0.330
   1   2p1/2 -1/2   1   5      -3.98883319        -6004.632     0.330
   1   2p3/2  1/2  -2   3      -3.95649353         1178.516     0.336
   1   2p1/2  1/2   1   3      -3.98886960         6011.300    -0.336
   1   2p3/2  3/2  -2   3      -3.95645719         3545.527     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    -355.63722926     -1761360.118    -0.992
   2   1s1/2  1/2  -1   2    -355.63721719      1761360.092     0.992
                                                     -0.026     0.000

   2   2s1/2 -1/2  -1   8     -38.14304228      -154139.288    -0.999
   2   2s1/2  1/2  -1   3     -38.14277263       154140.697     0.999
                                                      1.409    -0.000

   2   2p3/2 -3/2  -2  10     -31.27647640       -25848.663    -0.998
   2   2p3/2 -1/2  -2   3     -31.27640456        -8619.940    -0.332
   2   2p1/2 -1/2   1   5     -31.69937645       -45068.554     0.331
   2   2p3/2  1/2  -2   3     -31.27633275         8612.588     0.333
   2   2p1/2  1/2   1   3     -31.69944692        45075.662    -0.332
   2   2p3/2  3/2  -2   3     -31.27626096        25848.905     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37506160       -21233.582    -1.000
   2   3s1/2  1/2  -1   3      -3.37427492        21233.441     1.000
                                                     -0.141     0.000

   2   3p3/2 -3/2  -2  14      -1.64270694        -2968.851    -1.000
   2   3p3/2 -1/2  -2   4      -1.64244385        -1003.446    -0.319
   2   3p1/2 -1/2   1   5      -1.69033450        -5177.534     0.319
   2   3p3/2  1/2  -2   3      -1.64218361          976.412     0.348
   2   3p1/2  1/2   1   3      -1.69059502         5204.601    -0.347
   2   3p3/2  3/2  -2   3      -1.64192615         2968.811     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.231
                                      (S)             1.241
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000601

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04752470     -2023738.718    -0.991
   3   1s1/2  1/2  -1   2    -392.04750048      2023738.813     0.991
                                                      0.095    -0.000

   3   2s1/2 -1/2  -1   7     -42.99757699      -180168.541    -0.998
   3   2s1/2  1/2  -1   3     -42.99683231       180172.517     0.998
                                                      3.976    -0.000

   3   2p3/2 -3/2  -2   9     -35.60229329       -30278.618    -0.998
   3   2p3/2 -1/2  -2   3     -35.60209565       -10102.632    -0.332
   3   2p1/2 -1/2   1   5     -36.12224722       -53009.131     0.331
   3   2p3/2  1/2  -2   3     -35.60189816        10083.369     0.334
   3   2p1/2  1/2   1   3     -36.12244078        53027.712    -0.333
   3   2p3/2  3/2  -2   3     -35.60170081        30279.291     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93826724       -25403.037    -1.000
   3   3s1/2  1/2  -1   3      -3.93632303        25401.946     1.000
                                                     -1.091     0.000

   3   3p3/2 -3/2  -2  14      -2.02032486        -3602.251    -1.000
   3   3p3/2 -1/2  -2   4      -2.01967441        -1233.612    -0.305
   3   3p1/2 -1/2   1   5      -2.08054854        -6294.140     0.305
   3   3p3/2  1/2  -2   4      -2.01903761         1170.658     0.360
   3   3p1/2  1/2   1   4      -2.08118695         6357.336    -0.360
   3   3p3/2  3/2  -2   3      -2.01841361         3602.002     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.964
                                      (S)             2.980
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000600

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22876875     -2312172.322    -0.990
   4   1s1/2  1/2  -1   2    -430.22881757      2312170.543     0.990
                                                     -1.779     0.000

   4   2s1/2 -1/2  -1   7     -48.05952254      -209162.324    -0.998
   4   2s1/2  1/2  -1   3     -48.06995123       209104.286     0.998
                                                    -58.038     0.000

   4   2p3/2 -3/2  -2   9     -40.11649491       -35196.582    -0.998
   4   2p3/2 -1/2  -2   4     -40.11919586       -11606.143    -0.344
   4   2p1/2 -1/2   1   5     -40.75563002       -62011.486     0.343
   4   2p3/2  1/2  -2   3     -40.12191938        11859.786     0.321
   4   2p1/2  1/2   1   3     -40.75296674        61767.792    -0.320
   4   2p3/2  3/2  -2   3     -40.12466605        35186.781     0.998
                                                      0.148     0.000

   4   3s1/2 -1/2  -1  11      -4.47850833       -29951.875    -1.000
   4   3s1/2  1/2  -1   3      -4.50312149        29976.299     1.000
                                                     24.423    -0.000

   4   3p3/2 -3/2  -2  14      -2.37155504        -4286.112    -1.000
   4   3p3/2 -1/2  -2   4      -2.37805414        -1203.546    -0.565
   4   3p1/2 -1/2   1   5      -2.46581260        -7799.082     0.565
   4   3p3/2  1/2  -2   4      -2.38570684         1981.444     0.022
   4   3p1/2  1/2   1   4      -2.45812459         7015.672    -0.022
   4   3p3/2  3/2  -2   3      -2.39550025         4291.636     1.000
                                                      0.013    -0.000

  ---------------------------------------------------------
                                                    -35.232
                                      (S)           -35.394
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002640

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40170221      -345274.439    -0.997
   5   1s1/2  1/2  -1   2    -109.40162813       345274.550     0.997
                                                      0.112    -0.000

   5   2s1/2 -1/2  -1  12      -6.75471627       -23350.524    -1.000
   5   2s1/2  1/2  -1   3      -6.75462890        23350.509     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96629846        -3547.161    -1.000
   5   2p3/2 -1/2  -2   4      -3.96626332        -1185.620    -0.330
   5   2p1/2 -1/2   1   5      -3.99858403        -6007.517     0.330
   5   2p3/2  1/2  -2   3      -3.96622825         1179.188     0.336
   5   2p1/2  1/2   1   3      -3.99861909         6013.938    -0.336
   5   2p3/2  3/2  -2   3      -3.96619326         3547.173     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.096
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64947768     -1761358.581    -0.992
   6   1s1/2  1/2  -1   2    -355.64946363      1761358.588     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15684276      -154137.611    -0.999
   6   2s1/2  1/2  -1   3     -38.15647693       154139.534     0.999
                                                      1.923    -0.000

   6   2p3/2 -3/2  -2  10     -31.29010829       -25848.144    -0.998
   6   2p3/2 -1/2  -2   3     -31.29001067        -8621.103    -0.332
   6   2p1/2 -1/2   1   5     -31.71294788       -45066.436     0.331
   6   2p3/2  1/2  -2   3     -31.28991308         8611.113     0.333
   6   2p1/2  1/2   1   3     -31.71304364        45076.094    -0.333
   6   2p3/2  3/2  -2   3     -31.28981554        25848.472     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38594212       -21251.983    -1.000
   6   3s1/2  1/2  -1   3      -3.38486927        21251.796     1.000
                                                     -0.187     0.000

   6   3p3/2 -3/2  -2  14      -1.65261904        -2973.088    -1.000
   6   3p3/2 -1/2  -2   4      -1.65225875        -1010.045    -0.313
   6   3p1/2 -1/2   1   5      -1.70014644        -5179.551     0.313
   6   3p3/2  1/2  -2   3      -1.65190379          973.179     0.353
   6   3p1/2  1/2   1   3      -1.70050177         5216.461    -0.352
   6   3p3/2  3/2  -2   3      -1.65155395         2973.036     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.730
                                      (S)             1.743
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000763

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05888665     -2023738.093    -0.991
   7   1s1/2  1/2  -1   2    -392.05886147      2023738.223     0.991
                                                      0.130    -0.000

   7   2s1/2 -1/2  -1   7     -43.00988388      -180166.799    -0.998
   7   2s1/2  1/2  -1   3     -43.00897884       180171.652     0.998
                                                      4.853    -0.000

   7   2p3/2 -3/2  -2   9     -35.61447639       -30278.188    -0.998
   7   2p3/2 -1/2  -2   3     -35.61423646       -10104.580    -0.331
   7   2p1/2 -1/2   1   5     -36.13433940       -53006.516     0.331
   7   2p3/2  1/2  -2   3     -35.61399675        10081.200     0.334
   7   2p1/2  1/2   1   3     -36.13457431        53029.064    -0.333
   7   2p3/2  3/2  -2   3     -35.61375725        30279.010     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.94916702       -25416.349    -1.000
   7   3s1/2  1/2  -1   3      -3.94680885        25414.984     1.000
                                                     -1.365     0.000

   7   3p3/2 -3/2  -2  14      -2.03055729        -3605.535    -1.000
   7   3p3/2 -1/2  -2   4      -2.02976554        -1242.031    -0.299
   7   3p1/2 -1/2   1   5      -2.09058458        -6292.291     0.299
   7   3p3/2  1/2  -2   4      -2.02899393         1165.736     0.366
   7   3p1/2  1/2   1   4      -2.09135820         6368.892    -0.366
   7   3p3/2  3/2  -2   3      -2.02824099         3605.220     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.598
                                      (S)             3.617
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000649

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23539961     -2312173.222    -0.990
   8   1s1/2  1/2  -1   2    -430.23546124      2312171.217     0.990
                                                     -2.005     0.000

   8   2s1/2 -1/2  -1   7     -48.06553819      -209165.002    -0.998
   8   2s1/2  1/2  -1   3     -48.07724044       209099.956     0.998
                                                    -65.046     0.000

   8   2p3/2 -3/2  -2   9     -40.12261470       -35197.044    -0.998
   8   2p3/2 -1/2  -2   4     -40.12564324       -11591.192    -0.345
   8   2p1/2 -1/2   1   5     -40.76241670       -62025.570     0.344
   8   2p3/2  1/2  -2   3     -40.12870017        11875.898     0.320
   8   2p1/2  1/2   1   3     -40.75942728        61752.016    -0.319
   8   2p3/2  3/2  -2   3     -40.13178632        35186.057     0.998
                                                      0.166     0.000

   8   3s1/2 -1/2  -1  11      -4.48372604       -29955.848    -1.000
   8   3s1/2  1/2  -1   3      -4.51132024        29983.137     1.000
                                                     27.288    -0.000

   8   3p3/2 -3/2  -2  14      -2.37646722        -4287.359    -1.000
   8   3p3/2 -1/2  -2   4      -2.38358222        -1193.195    -0.587
   8   3p1/2 -1/2   1   5      -2.47305268        -7812.907     0.587
   8   3p3/2  1/2  -2   4      -2.39207518         2070.943    -0.018
   8   3p1/2  1/2   1   4      -2.46452032         6929.002     0.018
   8   3p3/2  3/2  -2   3      -2.40331827         4293.527     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -39.586
                                      (S)           -39.763
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002644


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319030430
                  INT       -0.0319030430     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004332203
                  INT       -0.0004332203     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000065929
                  INT        0.0000065929     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337780114
                  INT       -0.0337780114     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006923472
                  INT       -0.0006923472     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002237001
                  INT       -0.0002237001     RAT   1.0000000000
 IT   3  charge   DNS       -0.0108568935
                  INT       -0.0108568935     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027400304
                  INT       -0.0027400304     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000992191
                  INT       -0.0000992191     RAT   1.0000000000
 IT   4  charge   DNS        0.0078310197
                  INT        0.0078310197     RAT   1.0000000000
 IT   4  spin     DNS        0.0002486306
                  INT        0.0002486306     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000353306
                  INT        0.0000353306     RAT   1.0000000000
 IT   5  charge   DNS       -0.0324444540
                  INT       -0.0324444540     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002975888
                  INT       -0.0002975888     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000062564
                  INT       -0.0000062564     RAT   1.0000000000
 IT   6  charge   DNS       -0.0457095179
                  INT       -0.0457095179     RAT   1.0000000000
 IT   6  spin     DNS       -0.0018084102
                  INT       -0.0018084102     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001228847
                  INT       -0.0001228847     RAT   1.0000000000
 IT   7  charge   DNS       -0.0333862806
                  INT       -0.0333862806     RAT   1.0000000000
 IT   7  spin     DNS       -0.0038102058
                  INT       -0.0038102058     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000587257
                  INT       -0.0000587257     RAT   1.0000000000
 IT   8  charge   DNS       -0.0139813670
                  INT       -0.0139813670     RAT   1.0000000000
 IT   8  spin     DNS        0.0036040475
                  INT        0.0036040475     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002803378
                  INT       -0.0002803378     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0059427251
 <SCF>:     TOTDOSEF    32.7174354307  TOTDOSEFX   32.7174354307

 <CHRDNS>:  TOTNOS       9.0059427251  DQ           0.0059427251
 <CHRDNS>:  TOTDOS      32.7174354307  TOTDOSX     32.7174354307


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00594273 els.
 E_F CORRECTION     -0.00018164
 NEW FERMI ENERGY    0.69961730


  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    0.1645   1.0494    0.0013  -0.0016  -0.00000  0.00000    -4.29 s      0.11
  p    1.6922   1.5377   -0.0422  -0.0061   0.00123  0.00001     0.03 ns     0.00
  d    1.6671   0.3319   -0.0112   0.0016  -0.00499 -0.00007    -0.02 cor    0.11
  f    0.3824   0.0601   -0.0085   0.0006  -0.00116  0.00002   -0.01
 sum   3.9061   2.9791   -0.0605  -0.0056  -0.00492 -0.00005    -4.29 v+c   -4.17
 E_band         1.28890502 [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    0.2033   0.5627   -0.0026  -0.0016   0.00000  0.00000    -8.06 s      1.24
  p    2.7714   0.6753   -0.1496  -0.0001   0.00162 -0.00006    -0.07 ns    -0.01
  d   16.2102   2.5983   -0.4370  -0.0184   0.02417 -0.00099    -0.15 cor    1.23
  f    0.4018   0.0669   -0.0089   0.0006  -0.00108  0.00002   -0.01
 sum  19.5867   3.9032   -0.5981  -0.0195   0.02471 -0.00103    -8.29 v+c   -7.06
 E_band         2.20787058 [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    0.1986   0.6049   -0.0020  -0.0019   0.00000  0.00000    -9.41 s      2.98
  p    2.6097   0.7400   -0.1381  -0.0014   0.00177 -0.00004    -0.03 ns    -0.02
  d   18.5548   3.5871   -0.3239  -0.0441   0.03721 -0.00015     0.10 cor    2.96
  f    0.3864   0.0636   -0.0086   0.0005  -0.00106  0.00002   -0.01
 sum  21.7494   4.9956   -0.4726  -0.0468   0.03792 -0.00018    -9.35 v+c   -6.39
 E_band         2.85830463 [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    0.1989   0.6374   -0.0028   0.0020   0.00000 -0.00000    13.80 s    -35.39
  p    2.5557   0.7802   -0.1463   0.0046   0.00205 -0.00009    -0.15 ns     0.16
  d   18.6638   4.5969   -1.2785   0.2466   0.14265 -0.00278    -2.06 cor  -35.23
  f    0.3720   0.0608   -0.0074   0.0007  -0.00100  0.00002   -0.01
 sum  21.7904   6.0754   -1.4349   0.2539   0.14370 -0.00284    11.59 v+c  -23.64
 E_band         3.49792097 [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    0.2293   1.0433    0.0032  -0.0016  -0.00000  0.00000    -4.50 s      0.10
  p    1.6454   1.5414   -0.0362  -0.0058   0.00096  0.00001     0.03 ns     0.00
  d    1.9479   0.3586   -0.0447   0.0020  -0.00627 -0.00012    -0.02 cor    0.10
  f    0.3709   0.0618   -0.0133   0.0006  -0.00134  0.00001   -0.01
 sum   4.1934   3.0050   -0.0911  -0.0048  -0.00665 -0.00011    -4.51 v+c   -4.41
 E_band         1.27684260 [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    0.2333   0.5558   -0.0019  -0.0015   0.00000  0.00000    -7.42 s      1.74
  p    2.4129   0.7116   -0.1213  -0.0006   0.00139 -0.00003    -0.03 ns    -0.01
  d   13.3364   2.5901   -0.3592  -0.0238   0.01701 -0.00067    -0.07 cor    1.73
  f    0.4028   0.0681   -0.0143   0.0006  -0.00139  0.00001   -0.01
 sum  16.3855   3.9255   -0.4967  -0.0252   0.01701 -0.00070    -7.54 v+c   -5.81
 E_band         2.17695778 [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    0.2332   0.5969   -0.0013  -0.0018   0.00000  0.00000    -8.94 s      3.62
  p    2.2966   0.7721   -0.1109  -0.0016   0.00139 -0.00002    -0.01 ns    -0.02
  d   17.8176   3.5839   -0.2349  -0.0518   0.01913 -0.00000     0.16 cor    3.60
  f    0.3866   0.0650   -0.0138   0.0006  -0.00134  0.00001   -0.01
 sum  20.7339   5.0179   -0.3610  -0.0547   0.01918 -0.00002    -8.79 v+c   -5.19
 E_band         2.82380803 [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    0.2374   0.6271   -0.0020   0.0027   0.00000 -0.00000    16.68 s    -39.76
  p    2.2710   0.8072   -0.1187   0.0051   0.00162 -0.00007    -0.13 ns     0.18
  d   21.0813   4.6034   -0.3235   0.3168   0.15474 -0.00436    -2.99 cor  -39.59
  f    0.3715   0.0621   -0.0124   0.0008  -0.00127  0.00001   -0.01
 sum  23.9611   6.0998   -0.4566   0.3253   0.15509 -0.00442    13.55 v+c  -26.03
 E_band         3.47268807 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7174   9.0000             0.1042           -0.00228
 E_band         4.89880336 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.979094558603803     
 <SCF>:   QEL    21.903214107471523     
 <SCF>:   QEL    22.995593814759673     
 <SCF>:   QEL    24.075381677917875     
 <SCF>:   QEL    13.005040993224348     
 <SCF>:   QEL    21.925521090915367     
 <SCF>:   QEL    23.017855811303022     
 <SCF>:   QEL    24.099848788534988     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97909  -0.02091   0.00000    1  -0.00423   0.00297
       2   721  22  21.90321  -0.09679  -0.00000    1  -0.00423   0.00297
       3   721  23  22.99559  -0.00441  -0.00000    1  -0.00423   0.00297
       4   721  24  24.07538   0.07538  -0.00000    1  -0.00423   0.00297
       5   721  13  13.00504   0.00504   0.00000    2   0.00423  -0.00297
       6   721  22  21.92552  -0.07448   0.00000    2   0.00423  -0.00297
       7   721  23  23.01786   0.01786  -0.00000    2   0.00423  -0.00297
       8   721  24  24.09985   0.09985   0.00000    2   0.00423  -0.00297

     total energy       -3090.29922849

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751013
 *******************************************************************************

     rms-error for type  1:  V =  2.0258D-02     B =  4.3138D-04
     rms-error for type  2:  V =  8.2603D-03     B =  1.5045D-03
     rms-error for type  3:  V =  2.3615D-02     B =  2.8154D-03
     rms-error for type  4:  V =  1.6272D-02     B =  1.9008D-02
     rms-error for type  5:  V =  2.7923D-02     B =  5.0238D-04
     rms-error for type  6:  V =  2.3087D-02     B =  1.6600D-03
     rms-error for type  7:  V =  1.9163D-02     B =  3.0913D-03
     rms-error for type  8:  V =  2.4645D-02     B =  1.5311D-02
     iter.  14     average:  V =  2.7923D-02     B =  1.9008D-02

     execution time for last iteration        11.798 sec


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


 *******************************************************************************
  14 ERR 0.279E-01 0.190E-01 EF  0.69962 -0.00018 D  32.717 M   0.1042  -0.0023
     ETOT      -3090.29922849    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.390105     2     2    core     -
          Al     1  13   2  s  1/2      -6.746504     2     4    core     -
          Al     1  13   2  p  1/2      -3.990293
          Al     1  13   2  p  3/2      -3.957954     6    10    core     -

          Ti     2  22   1  s  1/2    -355.638461     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700922
          Ti     2  22   2  p  3/2     -31.277881     6    10    core     -
          Ti     2  22   3  s  1/2      -3.375770     2    12    core     -
          Ti     2  22   3  p  1/2      -1.691487
          Ti     2  22   3  p  3/2      -1.643334     6    18    core     -

          V      3  23   1  s  1/2    -392.048627     2     2    core     -
          V      3  23   2  s  1/2     -42.998684     2     4    core     -
          V      3  23   2  p  1/2     -36.123785
          V      3  23   2  p  3/2     -35.603440     6    10    core     -
          V      3  23   3  s  1/2      -3.938330     2    12    core     -
          V      3  23   3  p  1/2      -2.081817
          V      3  23   3  p  3/2      -2.020323     6    18    core     -

          Cr     4  24   1  s  1/2    -430.228357     2     2    core     -
          Cr     4  24   2  s  1/2     -48.065280     2     4    core     -
          Cr     4  24   2  p  1/2     -40.754696
          Cr     4  24   2  p  3/2     -40.121010     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491743     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461190
          Cr     4  24   3  p  3/2      -2.384390     6    18    core     -

          Al     5  13   1  s  1/2    -109.403299     2     2    core     -
          Al     5  13   2  s  1/2      -6.756513     2     4    core     -
          Al     5  13   2  p  1/2      -4.000406
          Al     5  13   2  p  3/2      -3.968050     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650821     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158314     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714618
          Ti     6  22   2  p  3/2     -31.291586     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386624     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701460
          Ti     6  22   3  p  3/2      -1.653219     6    18    core     -

          V      7  23   1  s  1/2    -392.060025     2     2    core     -
          V      7  23   2  s  1/2     -43.010936     2     4    core     -
          V      7  23   2  p  1/2     -36.135924
          V      7  23   2  p  3/2     -35.615586     6    10    core     -
          V      7  23   3  s  1/2      -3.949067     2    12    core     -
          V      7  23   3  p  1/2      -2.091960
          V      7  23   3  p  3/2      -2.030399     6    18    core     -

          Cr     8  24   1  s  1/2    -430.234958     2     2    core     -
          Cr     8  24   2  s  1/2     -48.071877     2     4    core     -
          Cr     8  24   2  p  1/2     -40.761260
          Cr     8  24   2  p  3/2     -40.127576     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498415     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467558
          Cr     8  24   3  p  3/2      -2.390722     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39014338      -345272.697    -0.997
   1   1s1/2  1/2  -1   2    -109.39006691       345272.824     0.997
                                                      0.128    -0.000

   1   2s1/2 -1/2  -1  12      -6.74654940       -23343.755    -1.000
   1   2s1/2  1/2  -1   3      -6.74645799        23343.744     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.95800884        -3545.536    -1.000
   1   2p3/2 -1/2  -2   4      -3.95797192        -1185.242    -0.330
   1   2p1/2 -1/2   1   5      -3.99027489        -6004.629     0.330
   1   2p3/2  1/2  -2   3      -3.95793509         1178.486     0.336
   1   2p1/2  1/2   1   3      -3.99031170         6011.372    -0.336
   1   2p3/2  3/2  -2   3      -3.95789834         3545.549     1.000
                                                      0.000     0.000

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


          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    -355.63846675     -1761359.739    -0.992
   2   1s1/2  1/2  -1   2    -355.63845460      1761359.713     0.992
                                                     -0.026     0.000

   2   2s1/2 -1/2  -1   8     -38.14458646      -154139.081    -0.999
   2   2s1/2  1/2  -1   3     -38.14431090       154140.522     0.999
                                                      1.441    -0.000

   2   2p3/2 -3/2  -2  10     -31.27799061       -25848.578    -0.998
   2   2p3/2 -1/2  -2   3     -31.27791721        -8619.992    -0.332
   2   2p1/2 -1/2   1   5     -31.70088592       -45068.330     0.331
   2   2p3/2  1/2  -2   3     -31.27784384         8612.481     0.333
   2   2p1/2  1/2   1   3     -31.70095792        45075.591    -0.332
   2   2p3/2  3/2  -2   3     -31.27777049        25848.824     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37617228       -21235.664    -1.000
   2   3s1/2  1/2  -1   3      -3.37536814        21235.520     1.000
                                                     -0.144     0.000

   2   3p3/2 -3/2  -2  14      -1.64373308        -2969.330    -1.000
   2   3p3/2 -1/2  -2   4      -1.64346407        -1003.921    -0.318
   2   3p1/2 -1/2   1   5      -1.69135725        -5178.038     0.318
   2   3p3/2  1/2  -2   3      -1.64319805          976.285     0.348
   2   3p1/2  1/2   1   3      -1.69162356         5205.706    -0.348
   2   3p3/2  3/2  -2   3      -1.64293493         2969.291     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.260
                                      (S)             1.270
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000614

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04863897     -2023738.239    -0.991
   3   1s1/2  1/2  -1   2    -392.04861455      2023738.336     0.991
                                                      0.098    -0.000

   3   2s1/2 -1/2  -1   7     -42.99906582      -180168.204    -0.998
   3   2s1/2  1/2  -1   3     -42.99830209       180172.285     0.998
                                                      4.080    -0.000

   3   2p3/2 -3/2  -2   9     -35.60374394       -30278.498    -0.998
   3   2p3/2 -1/2  -2   3     -35.60354128       -10102.841    -0.332
   3   2p1/2 -1/2   1   5     -36.12368561       -53008.697     0.331
   3   2p3/2  1/2  -2   3     -35.60333878        10083.089     0.334
   3   2p1/2  1/2   1   3     -36.12388409        53027.749    -0.333
   3   2p3/2  3/2  -2   3     -35.60313642        30279.189     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93932700       -25405.362    -1.000
   3   3s1/2  1/2  -1   3      -3.93733329        25404.240     1.000
                                                     -1.122     0.000

   3   3p3/2 -3/2  -2  14      -2.02130285        -3602.783    -1.000
   3   3p3/2 -1/2  -2   4      -2.02063553        -1234.661    -0.304
   3   3p1/2 -1/2   1   5      -2.08150401        -6294.167     0.304
   3   3p3/2  1/2  -2   4      -2.01998256         1170.107     0.361
   3   3p1/2  1/2   1   4      -2.08215862         6358.970    -0.361
   3   3p3/2  3/2  -2   3      -2.01934306         3602.526     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.039
                                      (S)             3.056
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000614

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22833442     -2312170.891    -0.990
   4   1s1/2  1/2  -1   2    -430.22837974      2312169.146     0.990
                                                     -1.745     0.000

   4   2s1/2 -1/2  -1   7     -48.06014360      -209159.992    -0.998
   4   2s1/2  1/2  -1   3     -48.07041618       209102.796     0.998
                                                    -57.197     0.000

   4   2p3/2 -3/2  -2   9     -40.11698671       -35196.059    -0.998
   4   2p3/2 -1/2  -2   4     -40.11964718       -11607.837    -0.344
   4   2p1/2 -1/2   1   5     -40.75603008       -62008.921     0.343
   4   2p3/2  1/2  -2   3     -40.12232955        11857.646     0.321
   4   2p1/2  1/2   1   3     -40.75340708        61768.917    -0.320
   4   2p3/2  3/2  -2   3     -40.12503437        35186.400     0.998
                                                      0.146     0.000

   4   3s1/2 -1/2  -1  11      -4.47962411       -29953.197    -1.000
   4   3s1/2  1/2  -1   3      -4.50386183        29977.337     1.000
                                                     24.140    -0.000

   4   3p3/2 -3/2  -2  14      -2.37260207        -4286.471    -1.000
   4   3p3/2 -1/2  -2   4      -2.37902115        -1205.216    -0.562
   4   3p1/2 -1/2   1   5      -2.46657769        -7798.033     0.562
   4   3p3/2  1/2  -2   4      -2.38656579         1970.555     0.027
   4   3p1/2  1/2   1   4      -2.45899815         7027.247    -0.027
   4   3p3/2  3/2  -2   3      -2.39617976         4291.931     1.000
                                                      0.013    -0.000

  ---------------------------------------------------------
                                                    -34.643
                                      (S)           -34.801
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002594

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40333650      -345274.501    -0.997
   5   1s1/2  1/2  -1   2    -109.40326163       345274.614     0.997
                                                      0.113    -0.000

   5   2s1/2 -1/2  -1  12      -6.75655757       -23350.737    -1.000
   5   2s1/2  1/2  -1   3      -6.75646927        23350.721     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96810344        -3547.201    -1.000
   5   2p3/2 -1/2  -2   4      -3.96806791        -1185.669    -0.330
   5   2p1/2 -1/2   1   5      -4.00038855        -6007.547     0.330
   5   2p3/2  1/2  -2   3      -3.96803246         1179.166     0.336
   5   2p1/2  1/2   1   3      -4.00042399         6014.037    -0.336
   5   2p3/2  3/2  -2   3      -3.96799709         3547.213     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.098
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65082757     -1761358.216    -0.992
   6   1s1/2  1/2  -1   2    -355.65081344      1761358.224     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15850024      -154137.397    -0.999
   6   2s1/2  1/2  -1   3     -38.15812740       154139.358     0.999
                                                      1.961    -0.000

   6   2p3/2 -3/2  -2  10     -31.29173524       -25848.057    -0.998
   6   2p3/2 -1/2  -2   3     -31.29163576        -8621.169    -0.332
   6   2p1/2 -1/2   1   5     -31.71456948       -45066.196     0.331
   6   2p3/2  1/2  -2   3     -31.29153633         8610.990     0.333
   6   2p1/2  1/2   1   3     -31.71466706        45076.037    -0.333
   6   2p3/2  3/2  -2   3     -31.29143694        25848.391     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38717113       -21254.072    -1.000
   6   3s1/2  1/2  -1   3      -3.38607765        21253.880     1.000
                                                     -0.191     0.000

   6   3p3/2 -3/2  -2  14      -1.65376229        -2973.574    -1.000
   6   3p3/2 -1/2  -2   4      -1.65339495        -1010.585    -0.313
   6   3p1/2 -1/2   1   5      -1.70128437        -5180.001     0.313
   6   3p3/2  1/2  -2   3      -1.65303318          973.009     0.353
   6   3p1/2  1/2   1   3      -1.70164654         5217.621    -0.353
   6   3p3/2  3/2  -2   3      -1.65267671         2973.521     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.764
                                      (S)             1.777
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000777

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06003764     -2023737.643    -0.991
   7   1s1/2  1/2  -1   2    -392.06001225      2023737.775     0.991
                                                      0.132    -0.000

   7   2s1/2 -1/2  -1   7     -43.01139989      -180166.462    -0.998
   7   2s1/2  1/2  -1   3     -43.01047308       180171.434     0.998
                                                      4.972    -0.000

   7   2p3/2 -3/2  -2   9     -35.61595462       -30278.070    -0.998
   7   2p3/2 -1/2  -2   3     -35.61570896       -10104.825    -0.331
   7   2p1/2 -1/2   1   5     -36.13580403       -53006.053     0.331
   7   2p3/2  1/2  -2   3     -35.61546352        10080.886     0.334
   7   2p1/2  1/2   1   3     -36.13604455        53029.139    -0.333
   7   2p3/2  3/2  -2   3     -35.61521831        30278.912     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95027380       -25418.597    -1.000
   7   3s1/2  1/2  -1   3      -3.94785920        25417.195     1.000
                                                     -1.402     0.000

   7   3p3/2 -3/2  -2  14      -2.03158432        -3606.053    -1.000
   7   3p3/2 -1/2  -2   4      -2.03077318        -1243.214    -0.298
   7   3p1/2 -1/2   1   5      -2.09158457        -6292.152     0.298
   7   3p3/2  1/2  -2   4      -2.02998317         1165.096     0.367
   7   3p1/2  1/2   1   4      -2.09237664         6370.585    -0.367
   7   3p3/2  3/2  -2   3      -2.02921272         3605.729     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.683
                                      (S)             3.702
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000664

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23492837     -2312171.834    -0.990
   8   1s1/2  1/2  -1   2    -430.23498680      2312169.856     0.990
                                                     -1.978     0.000

   8   2s1/2 -1/2  -1   7     -48.06608310      -209162.806    -0.998
   8   2s1/2  1/2  -1   3     -48.07767122       209098.368     0.998
                                                    -64.438     0.000

   8   2p3/2 -3/2  -2   9     -40.12303641       -35196.546    -0.998
   8   2p3/2 -1/2  -2   4     -40.12603533       -11592.390    -0.345
   8   2p1/2 -1/2   1   5     -40.76276875       -62023.494     0.344
   8   2p3/2  1/2  -2   3     -40.12906208        11874.284     0.320
   8   2p1/2  1/2   1   3     -40.75980887        61752.648    -0.319
   8   2p3/2  3/2  -2   3     -40.13211748        35185.663     0.998
                                                      0.165     0.000

   8   3s1/2 -1/2  -1  11      -4.48475645       -29957.006    -1.000
   8   3s1/2  1/2  -1   3      -4.51207395        29984.109     1.000
                                                     27.104    -0.000

   8   3p3/2 -3/2  -2  14      -2.37743344        -4287.683    -1.000
   8   3p3/2 -1/2  -2   4      -2.38449238        -1194.181    -0.585
   8   3p1/2 -1/2   1   5      -2.47380863        -7812.504     0.585
   8   3p3/2  1/2  -2   4      -2.39290804         2062.536    -0.014
   8   3p1/2  1/2   1   4      -2.46535385         6938.034     0.014
   8   3p3/2  3/2  -2   3      -2.40401299         4293.809     1.000
                                                      0.010    -0.000

  ---------------------------------------------------------
                                                    -39.137
                                      (S)           -39.312
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002612


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319359651
                  INT       -0.0319359651     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004294413
                  INT       -0.0004294413     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000062574
                  INT        0.0000062574     RAT   1.0000000000
 IT   2  charge   DNS       -0.0334376897
                  INT       -0.0334376897     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007295855
                  INT       -0.0007295855     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002198248
                  INT       -0.0002198248     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106839087
                  INT       -0.0106839087     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027607106
                  INT       -0.0027607106     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000937941
                  INT       -0.0000937941     RAT   1.0000000000
 IT   4  charge   DNS        0.0077748592
                  INT        0.0077748592     RAT   1.0000000000
 IT   4  spin     DNS        0.0001309736
                  INT        0.0001309736     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000413846
                  INT        0.0000413846     RAT   1.0000000000
 IT   5  charge   DNS       -0.0324573354
                  INT       -0.0324573354     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002967926
                  INT       -0.0002967926     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000067204
                  INT       -0.0000067204     RAT   1.0000000000
 IT   6  charge   DNS       -0.0456447147
                  INT       -0.0456447147     RAT   1.0000000000
 IT   6  spin     DNS       -0.0018252309
                  INT       -0.0018252309     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001201809
                  INT       -0.0001201809     RAT   1.0000000000
 IT   7  charge   DNS       -0.0333848441
                  INT       -0.0333848441     RAT   1.0000000000
 IT   7  spin     DNS       -0.0037973370
                  INT       -0.0037973370     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000562948
                  INT       -0.0000562948     RAT   1.0000000000
 IT   8  charge   DNS       -0.0140786599
                  INT       -0.0140786599     RAT   1.0000000000
 IT   8  spin     DNS        0.0035631228
                  INT        0.0035631228     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002759082
                  INT       -0.0002759082     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0188511960
 <SCF>:     TOTDOSEF    32.6380272048  TOTDOSEFX   32.6380272048

 <CHRDNS>:  TOTNOS       9.0188511960  DQ           0.0188511960
 <CHRDNS>:  TOTDOS      32.6380272048  TOTDOSX     32.6380272048


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01885120 els.
 E_F CORRECTION     -0.00057758
 NEW FERMI ENERGY    0.69903971


  33 E= 0.6990 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1643   1.0496    0.0014  -0.0015  -0.00000  0.00000    -4.23 s      0.12
  p    1.6854   1.5373   -0.0407  -0.0061   0.00122  0.00001     0.03 ns     0.00
  d    1.6670   0.3315   -0.0105   0.0015  -0.00497 -0.00007    -0.02 cor    0.12
  f    0.3818   0.0600   -0.0082   0.0006  -0.00116  0.00001   -0.01
 sum   3.8984   2.9785   -0.0580  -0.0055  -0.00492 -0.00005    -4.22 v+c   -4.10
 E_band         1.28721303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2027   0.5625   -0.0025  -0.0016   0.00000  0.00000    -7.97 s      1.27
  p    2.7573   0.6745   -0.1469  -0.0001   0.00162 -0.00005    -0.07 ns    -0.01
  d   16.1818   2.5996   -0.4346  -0.0184   0.02510 -0.00097    -0.15 cor    1.26
  f    0.4010   0.0668   -0.0086   0.0005  -0.00108  0.00002   -0.01
 sum  19.5428   3.9035   -0.5926  -0.0196   0.02565 -0.00101    -8.19 v+c   -6.93
 E_band         2.20625807 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1981   0.6046   -0.0019  -0.0019   0.00000  0.00000    -9.34 s      3.06
  p    2.5966   0.7388   -0.1353  -0.0014   0.00177 -0.00004    -0.03 ns    -0.02
  d   18.4818   3.5884   -0.3153  -0.0443   0.03725 -0.00014     0.11 cor    3.04
  f    0.3856   0.0636   -0.0083   0.0005  -0.00106  0.00002   -0.01
 sum  21.6621   4.9953   -0.4609  -0.0471   0.03796 -0.00016    -9.27 v+c   -6.24
 E_band         2.85597774 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6370   -0.0027   0.0020   0.00000 -0.00000    13.53 s    -34.80
  p    2.5436   0.7788   -0.1432   0.0045   0.00204 -0.00009    -0.14 ns     0.16
  d   18.5851   4.5978   -1.2460   0.2430   0.14057 -0.00273    -2.03 cor  -34.64
  f    0.3712   0.0607   -0.0071   0.0007  -0.00100  0.00002   -0.01
 sum  21.6984   6.0743   -1.3991   0.2501   0.14161 -0.00280    11.35 v+c  -23.29
 E_band         3.49478916 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2293   1.0437    0.0033  -0.0016  -0.00000  0.00000    -4.43 s      0.10
  p    1.6390   1.5416   -0.0349  -0.0057   0.00094  0.00001     0.03 ns     0.00
  d    1.9460   0.3583   -0.0443   0.0020  -0.00619 -0.00012    -0.02 cor    0.10
  f    0.3698   0.0618   -0.0131   0.0006  -0.00133  0.00001   -0.01
 sum   4.1840   3.0053   -0.0890  -0.0047  -0.00658 -0.00011    -4.43 v+c   -4.33
 E_band         1.27533282 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2328   0.5556   -0.0017  -0.0015   0.00000  0.00000    -7.34 s      1.78
  p    2.4005   0.7108   -0.1186  -0.0006   0.00138 -0.00003    -0.03 ns    -0.01
  d   13.3250   2.5928   -0.3497  -0.0237   0.01719 -0.00065    -0.07 cor    1.76
  f    0.4015   0.0680   -0.0140   0.0006  -0.00138  0.00001   -0.01
 sum  16.3600   3.9272   -0.4841  -0.0252   0.01718 -0.00068    -7.45 v+c   -5.69
 E_band         2.17616669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2328   0.5966   -0.0012  -0.0018   0.00000  0.00000    -8.88 s      3.70
  p    2.2855   0.7710   -0.1083  -0.0017   0.00138 -0.00002    -0.01 ns    -0.02
  d   17.7976   3.5864   -0.2218  -0.0520   0.01894  0.00001     0.17 cor    3.68
  f    0.3853   0.0649   -0.0136   0.0006  -0.00133  0.00001   -0.01
 sum  20.7012   5.0189   -0.3449  -0.0549   0.01899 -0.00000    -8.72 v+c   -5.04
 E_band         2.82225112 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2371   0.6266   -0.0018   0.0026   0.00000 -0.00000    16.50 s    -39.31
  p    2.2608   0.8058   -0.1161   0.0050   0.00161 -0.00007    -0.13 ns     0.17
  d   21.0647   4.6038   -0.3044   0.3142   0.15418 -0.00433    -2.96 cor  -39.14
  f    0.3702   0.0620   -0.0122   0.0008  -0.00127  0.00001   -0.01
 sum  23.9328   6.0982   -0.4345   0.3226   0.15452 -0.00439    13.39 v+c  -25.74
 E_band         3.46933557 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.6380   9.0000             0.1024           -0.00224
 E_band         4.89488382 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978528496084303     
 <SCF>:   QEL    21.903454915067766     
 <SCF>:   QEL    22.995332063894825     
 <SCF>:   QEL    24.074310727118686     
 <SCF>:   QEL    13.005337695104259     
 <SCF>:   QEL    21.927188319149607     
 <SCF>:   QEL    23.018858022594806     
 <SCF>:   QEL    24.098246223295064     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97853  -0.02147   0.00000    1  -0.00473   0.00331
       2   721  22  21.90345  -0.09655  -0.00000    1  -0.00473   0.00331
       3   721  23  22.99533  -0.00467   0.00000    1  -0.00473   0.00331
       4   721  24  24.07431   0.07431   0.00000    1  -0.00473   0.00331
       5   721  13  13.00534   0.00534  -0.00000    2   0.00473  -0.00331
       6   721  22  21.92719  -0.07281  -0.00000    2   0.00473  -0.00331
       7   721  23  23.01886   0.01886   0.00000    2   0.00473  -0.00331
       8   721  24  24.09825   0.09825  -0.00000    2   0.00473  -0.00331

     total energy       -3090.29924417

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750829
 *******************************************************************************

     rms-error for type  1:  V =  2.0442D-02     B =  3.7913D-04
     rms-error for type  2:  V =  5.4970D-03     B =  1.4485D-03
     rms-error for type  3:  V =  2.0845D-02     B =  2.6959D-03
     rms-error for type  4:  V =  2.0402D-02     B =  1.8484D-02
     rms-error for type  5:  V =  3.0952D-02     B =  4.8023D-04
     rms-error for type  6:  V =  5.9435D-03     B =  1.5711D-03
     rms-error for type  7:  V =  1.1076D-02     B =  2.9403D-03
     rms-error for type  8:  V =  1.2204D-02     B =  1.4824D-02
     iter.  15     average:  V =  3.0952D-02     B =  1.8484D-02

     execution time for last iteration        11.774 sec


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


 *******************************************************************************
  15 ERR 0.310E-01 0.185E-01 EF  0.69904 -0.00058 D  32.638 M   0.1024  -0.0022
     ETOT      -3090.29924417    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.390446     2     2    core     -
          Al     1  13   2  s  1/2      -6.747670     2     4    core     -
          Al     1  13   2  p  1/2      -3.991372
          Al     1  13   2  p  3/2      -3.959034     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637125     2     2    core     -
          Ti     2  22   2  s  1/2     -38.143995     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700356
          Ti     2  22   2  p  3/2     -31.277322     6    10    core     -
          Ti     2  22   3  s  1/2      -3.375930     2    12    core     -
          Ti     2  22   3  p  1/2      -1.691637
          Ti     2  22   3  p  3/2      -1.643484     6    18    core     -

          V      3  23   1  s  1/2    -392.046673     2     2    core     -
          V      3  23   2  s  1/2     -42.997771     2     4    core     -
          V      3  23   2  p  1/2     -36.122732
          V      3  23   2  p  3/2     -35.602398     6    10    core     -
          V      3  23   3  s  1/2      -3.938418     2    12    core     -
          V      3  23   3  p  1/2      -2.081913
          V      3  23   3  p  3/2      -2.020423     6    18    core     -

          Cr     4  24   1  s  1/2    -430.224266     2     2    core     -
          Cr     4  24   2  s  1/2     -48.062986     2     4    core     -
          Cr     4  24   2  p  1/2     -40.752152
          Cr     4  24   2  p  3/2     -40.118486     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491778     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461250
          Cr     4  24   3  p  3/2      -2.384463     6    18    core     -

          Al     5  13   1  s  1/2    -109.402992     2     2    core     -
          Al     5  13   2  s  1/2      -6.757109     2     4    core     -
          Al     5  13   2  p  1/2      -4.000909
          Al     5  13   2  p  3/2      -3.968555     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649542     2     2    core     -
          Ti     6  22   2  s  1/2     -38.157868     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714066
          Ti     6  22   2  p  3/2     -31.291041     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386781     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701609
          Ti     6  22   3  p  3/2      -1.653370     6    18    core     -

          V      7  23   1  s  1/2    -392.058194     2     2    core     -
          V      7  23   2  s  1/2     -43.010059     2     4    core     -
          V      7  23   2  p  1/2     -36.134918
          V      7  23   2  p  3/2     -35.614589     6    10    core     -
          V      7  23   3  s  1/2      -3.949123     2    12    core     -
          V      7  23   3  p  1/2      -2.092026
          V      7  23   3  p  3/2      -2.030469     6    18    core     -

          Cr     8  24   1  s  1/2    -430.231115     2     2    core     -
          Cr     8  24   2  s  1/2     -48.069730     2     4    core     -
          Cr     8  24   2  p  1/2     -40.758877
          Cr     8  24   2  p  3/2     -40.125212     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498468     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467633
          Cr     8  24   3  p  3/2      -2.390810     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39048481      -345272.517    -0.997
   1   1s1/2  1/2  -1   2    -109.39040739       345272.646     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.74771675       -23343.340    -1.000
   1   2s1/2  1/2  -1   3      -6.74762424        23343.328     1.000
                                                     -0.011    -0.000

   1   2p3/2 -3/2  -2  18      -3.95908951        -3545.421    -1.000
   1   2p3/2 -1/2  -2   4      -3.95905213        -1185.247    -0.330
   1   2p1/2 -1/2   1   5      -3.99135337        -6004.389     0.330
   1   2p3/2  1/2  -2   3      -3.95901484         1178.406     0.336
   1   2p1/2  1/2   1   3      -3.99139065         6011.216    -0.336
   1   2p3/2  3/2  -2   3      -3.95897763         3545.435     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.119
                                      (S)             0.118
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63713145     -1761358.804    -0.992
   2   1s1/2  1/2  -1   2    -355.63711944      1761358.777     0.992
                                                     -0.027     0.000

   2   2s1/2 -1/2  -1   8     -38.14413814      -154137.375    -0.999
   2   2s1/2  1/2  -1   3     -38.14385176       154138.875     0.999
                                                      1.501    -0.000

   2   2p3/2 -3/2  -2  10     -31.27743662       -25848.178    -0.998
   2   2p3/2 -1/2  -2   3     -31.27736040        -8620.005    -0.332
   2   2p1/2 -1/2   1   5     -31.70031907       -45067.506     0.331
   2   2p3/2  1/2  -2   3     -31.27728420         8612.205     0.333
   2   2p1/2  1/2   1   3     -31.70039384        45075.046    -0.332
   2   2p3/2  3/2  -2   3     -31.27720803        25848.435     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37634842       -21235.262    -1.000
   2   3s1/2  1/2  -1   3      -3.37551233        21235.112     1.000
                                                     -0.150     0.000

   2   3p3/2 -3/2  -2  14      -1.64389926        -2969.284    -1.000
   2   3p3/2 -1/2  -2   4      -1.64361946        -1004.480    -0.318
   2   3p1/2 -1/2   1   5      -1.69150171        -5177.373     0.318
   2   3p3/2  1/2  -2   3      -1.64334289          975.748     0.348
   2   3p1/2  1/2   1   3      -1.69177859         5206.139    -0.348
   2   3p3/2  3/2  -2   3      -1.64306945         2969.242     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.314
                                      (S)             1.324
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000639

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04668556     -2023737.115    -0.991
   3   1s1/2  1/2  -1   2    -392.04666112      2023737.216     0.991
                                                      0.102    -0.000

   3   2s1/2 -1/2  -1   7     -42.99817081      -180165.846    -0.998
   3   2s1/2  1/2  -1   3     -42.99737127       180170.124     0.998
                                                      4.278    -0.000

   3   2p3/2 -3/2  -2   9     -35.60271540       -30277.969    -0.998
   3   2p3/2 -1/2  -2   3     -35.60250336       -10103.129    -0.332
   3   2p1/2 -1/2   1   5     -36.12262865       -53007.366     0.331
   3   2p3/2  1/2  -2   3     -35.60229148        10082.463     0.334
   3   2p1/2  1/2   1   3     -36.12283630        53027.298    -0.333
   3   2p3/2  3/2  -2   3     -35.60207977        30278.694     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93946071       -25403.989    -1.000
   3   3s1/2  1/2  -1   3      -3.93737471        25402.804     1.000
                                                     -1.185     0.000

   3   3p3/2 -3/2  -2  14      -2.02144785        -3602.540    -1.000
   3   3p3/2 -1/2  -2   4      -2.02074911        -1236.207    -0.303
   3   3p1/2 -1/2   1   5      -2.08158564        -6292.087     0.303
   3   3p3/2  1/2  -2   4      -2.02006609         1168.676     0.362
   3   3p1/2  1/2   1   4      -2.08227040         6359.881    -0.362
   3   3p3/2  3/2  -2   3      -2.01939778         3602.269     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.177
                                      (S)             3.195
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000640

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22424611     -2312168.574    -0.990
   4   1s1/2  1/2  -1   2    -430.22428609      2312166.888     0.990
                                                     -1.686     0.000

   4   2s1/2 -1/2  -1   7     -48.05799211      -209154.639    -0.998
   4   2s1/2  1/2  -1   3     -48.06798023       209098.987     0.998
                                                    -55.651     0.000

   4   2p3/2 -3/2  -2   9     -40.11457475       -35194.951    -0.998
   4   2p3/2 -1/2  -2   4     -40.11716159       -11610.868    -0.343
   4   2p1/2 -1/2   1   5     -40.75344858       -62003.998     0.342
   4   2p3/2  1/2  -2   3     -40.11976913        11853.707     0.322
   4   2p1/2  1/2   1   3     -40.75089881        61770.700    -0.321
   4   2p3/2  3/2  -2   3     -40.12239788        35185.553     0.998
                                                      0.142     0.000

   4   3s1/2 -1/2  -1  11      -4.48000416       -29949.602    -1.000
   4   3s1/2  1/2  -1   3      -4.50355252        29973.231     1.000
                                                     23.628    -0.000

   4   3p3/2 -3/2  -2  14      -2.37301286        -4285.824    -1.000
   4   3p3/2 -1/2  -2   4      -2.37928309        -1208.009    -0.557
   4   3p1/2 -1/2   1   5      -2.46644839        -7793.694     0.557
   4   3p3/2  1/2  -2   4      -2.38662792         1950.339     0.037
   4   3p1/2  1/2   1   4      -2.45906943         7046.032    -0.036
   4   3p3/2  3/2  -2   3      -2.39591509         4291.167     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -33.555
                                      (S)           -33.709
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002518

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40302963      -345274.287    -0.997
   5   1s1/2  1/2  -1   2    -109.40295390       345274.402     0.997
                                                      0.115    -0.000

   5   2s1/2 -1/2  -1  12      -6.75715351       -23350.174    -1.000
   5   2s1/2  1/2  -1   3      -6.75706421        23350.160     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96860868        -3547.052    -1.000
   5   2p3/2 -1/2  -2   4      -3.96857273        -1185.658    -0.330
   5   2p1/2 -1/2   1   5      -4.00089135        -6007.253     0.330
   5   2p3/2  1/2  -2   3      -3.96853686         1179.078     0.336
   5   2p1/2  1/2   1   3      -4.00092721         6013.821    -0.336
   5   2p3/2  3/2  -2   3      -3.96850107         3547.064     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.100
                                      (S)             0.100
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64954864     -1761357.365    -0.992
   6   1s1/2  1/2  -1   2    -355.64953466      1761357.372     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15806060      -154135.772    -0.999
   6   2s1/2  1/2  -1   3     -38.15767554       154137.802     0.999
                                                      2.029    -0.000

   6   2p3/2 -3/2  -2  10     -31.29119462       -25847.676    -0.998
   6   2p3/2 -1/2  -2   3     -31.29109194        -8621.208    -0.332
   6   2p1/2 -1/2   1   5     -31.71401563       -45065.387     0.331
   6   2p3/2  1/2  -2   3     -31.29098931         8610.702     0.333
   6   2p1/2  1/2   1   3     -31.71411634        45075.544    -0.333
   6   2p3/2  3/2  -2   3     -31.29088672        25848.022     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38734594       -21253.595    -1.000
   6   3s1/2  1/2  -1   3      -3.38621659        21253.395     1.000
                                                     -0.200     0.000

   6   3p3/2 -3/2  -2  14      -1.65393053        -2973.510    -1.000
   6   3p3/2 -1/2  -2   4      -1.65355099        -1011.219    -0.312
   6   3p1/2 -1/2   1   5      -1.70142815        -5179.225     0.312
   6   3p3/2  1/2  -2   3      -1.65317738          972.413     0.354
   6   3p1/2  1/2   1   3      -1.70180217         5218.077    -0.353
   6   3p3/2  3/2  -2   3      -1.65280943         2973.455     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.824
                                      (S)             1.837
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000803

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05820652     -2023736.647    -0.991
   7   1s1/2  1/2  -1   2    -392.05818113      2023736.784     0.991
                                                      0.137    -0.000

   7   2s1/2 -1/2  -1   7     -43.01054241      -180164.281    -0.998
   7   2s1/2  1/2  -1   3     -43.00957516       180169.476     0.998
                                                      5.195    -0.000

   7   2p3/2 -3/2  -2   9     -35.61497316       -30277.581    -0.998
   7   2p3/2 -1/2  -2   3     -35.61471689       -10105.186    -0.331
   7   2p1/2 -1/2   1   5     -36.13479252       -53004.737     0.330
   7   2p3/2  1/2  -2   3     -35.61446087        10080.215     0.334
   7   2p1/2  1/2   1   3     -36.13504341        53028.817    -0.333
   7   2p3/2  3/2  -2   3     -35.61420509        30278.461     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95038217       -25417.242    -1.000
   7   3s1/2  1/2  -1   3      -3.94786364        25415.767     1.000
                                                     -1.475     0.000

   7   3p3/2 -3/2  -2  14      -2.03170559        -3605.809    -1.000
   7   3p3/2 -1/2  -2   4      -2.03085877        -1244.998    -0.297
   7   3p1/2 -1/2   1   5      -2.09163539        -6289.831     0.297
   7   3p3/2  1/2  -2   4      -2.03003496         1163.528     0.368
   7   3p1/2  1/2   1   4      -2.09246136         6371.632    -0.368
   7   3p3/2  3/2  -2   3      -2.02923239         3605.469     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.837
                                      (S)             3.857
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000690

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23108774     -2312169.667    -0.990
   8   1s1/2  1/2  -1   2    -430.23114137      2312167.734     0.990
                                                     -1.932     0.000

   8   2s1/2 -1/2  -1   7     -48.06403741      -209157.944    -0.998
   8   2s1/2  1/2  -1   3     -48.07542259       209094.598     0.998
                                                    -63.345     0.000

   8   2p3/2 -3/2  -2   9     -40.12075180       -35195.532    -0.998
   8   2p3/2 -1/2  -2   4     -40.12369816       -11594.472    -0.345
   8   2p1/2 -1/2   1   5     -40.76035831       -62019.597     0.344
   8   2p3/2  1/2  -2   3     -40.12667139        11871.380     0.320
   8   2p1/2  1/2   1   3     -40.75745083        61753.549    -0.319
   8   2p3/2  3/2  -2   3     -40.12967225        35184.833     0.998
                                                      0.162     0.000

   8   3s1/2 -1/2  -1  11      -4.48505811       -29953.521    -1.000
   8   3s1/2  1/2  -1   3      -4.51187795        29980.307     1.000
                                                     26.785    -0.000

   8   3p3/2 -3/2  -2  14      -2.37776585        -4287.053    -1.000
   8   3p3/2 -1/2  -2   4      -2.38472268        -1195.652    -0.581
   8   3p1/2 -1/2   1   5      -2.47374146        -7809.592     0.581
   8   3p3/2  1/2  -2   4      -2.39299826         2047.133    -0.007
   8   3p1/2  1/2   1   4      -2.46542724         6952.067     0.008
   8   3p3/2  3/2  -2   3      -2.40385631         4293.106     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -38.321
                                      (S)           -38.492
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002561


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318739002
                  INT       -0.0318739002     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004129816
                  INT       -0.0004129816     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000062652
                  INT        0.0000062652     RAT   1.0000000000
 IT   2  charge   DNS       -0.0338320399
                  INT       -0.0338320399     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007014727
                  INT       -0.0007014727     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002147200
                  INT       -0.0002147200     RAT   1.0000000000
 IT   3  charge   DNS       -0.0108657456
                  INT       -0.0108657456     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027128442
                  INT       -0.0027128442     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000922360
                  INT       -0.0000922360     RAT   1.0000000000
 IT   4  charge   DNS        0.0079303530
                  INT        0.0079303530     RAT   1.0000000000
 IT   4  spin     DNS        0.0002095752
                  INT        0.0002095752     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000349900
                  INT        0.0000349900     RAT   1.0000000000
 IT   5  charge   DNS       -0.0324211428
                  INT       -0.0324211428     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002850864
                  INT       -0.0002850864     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000061054
                  INT       -0.0000061054     RAT   1.0000000000
 IT   6  charge   DNS       -0.0457106358
                  INT       -0.0457106358     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017560010
                  INT       -0.0017560010     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001170122
                  INT       -0.0001170122     RAT   1.0000000000
 IT   7  charge   DNS       -0.0333633390
                  INT       -0.0333633390     RAT   1.0000000000
 IT   7  spin     DNS       -0.0036936648
                  INT       -0.0036936648     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000538312
                  INT       -0.0000538312     RAT   1.0000000000
 IT   8  charge   DNS       -0.0139112852
                  INT       -0.0139112852     RAT   1.0000000000
 IT   8  spin     DNS        0.0036202019
                  INT        0.0036202019     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002730766
                  INT       -0.0002730766     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0038452553
 <SCF>:     TOTDOSEF    32.7832526928  TOTDOSEFX   32.7832526928

 <CHRDNS>:  TOTNOS       9.0038452553  DQ           0.0038452553
 <CHRDNS>:  TOTDOS      32.7832526928  TOTDOSX     32.7832526928


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00384526 els.
 E_F CORRECTION     -0.00011729
 NEW FERMI ENERGY    0.69892242


  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    0.1649   1.0498    0.0014  -0.0015  -0.00000  0.00000    -4.11 s      0.12
  p    1.7003   1.5375   -0.0392  -0.0059   0.00120  0.00001     0.03 ns     0.00
  d    1.6668   0.3315   -0.0105   0.0015  -0.00483 -0.00007    -0.02 cor    0.12
  f    0.3826   0.0600   -0.0080   0.0005  -0.00113  0.00001   -0.01
 sum   3.9146   2.9789   -0.0564  -0.0054  -0.00476 -0.00005    -4.10 v+c   -3.98
 E_band         1.28700624 [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    0.2042   0.5625   -0.0024  -0.0016   0.00000  0.00000    -7.80 s      1.32
  p    2.7796   0.6742   -0.1418  -0.0002   0.00156 -0.00005    -0.06 ns    -0.01
  d   16.2369   2.5993   -0.4229  -0.0184   0.02375 -0.00094    -0.14 cor    1.31
  f    0.4020   0.0668   -0.0084   0.0005  -0.00105  0.00002   -0.01
 sum  19.6227   3.9027   -0.5755  -0.0197   0.02426 -0.00097    -8.01 v+c   -6.70
 E_band         2.20548605 [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    0.1995   0.6046   -0.0018  -0.0019   0.00000  0.00000    -9.22 s      3.19
  p    2.6197   0.7386   -0.1308  -0.0014   0.00172 -0.00004    -0.03 ns    -0.02
  d   18.5889   3.5885   -0.3046  -0.0447   0.03554 -0.00010     0.12 cor    3.18
  f    0.3866   0.0636   -0.0082   0.0005  -0.00103  0.00002   -0.01
 sum  21.7947   4.9953   -0.4454  -0.0475   0.03622 -0.00013    -9.14 v+c   -5.96
 E_band         2.85542334 [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    0.1998   0.6370   -0.0026   0.0019   0.00000 -0.00000    13.06 s    -33.71
  p    2.5670   0.7786   -0.1386   0.0043   0.00198 -0.00008    -0.14 ns     0.15
  d   18.6920   4.5986   -1.2208   0.2357   0.13740 -0.00265    -1.97 cor  -33.56
  f    0.3721   0.0607   -0.0070   0.0006  -0.00097  0.00002   -0.01
 sum  21.8310   6.0750   -1.3690   0.2425   0.13841 -0.00272    10.94 v+c  -22.62
 E_band         3.49459879 [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    0.2298   1.0435    0.0032  -0.0016  -0.00000  0.00000    -4.28 s      0.10
  p    1.6533   1.5408   -0.0336  -0.0056   0.00092  0.00001     0.03 ns     0.00
  d    1.9474   0.3581   -0.0429   0.0019  -0.00599 -0.00012    -0.02 cor    0.10
  f    0.3711   0.0617   -0.0127   0.0006  -0.00129  0.00001   -0.01
 sum   4.2016   3.0042   -0.0860  -0.0047  -0.00636 -0.00011    -4.28 v+c   -4.18
 E_band         1.27473345 [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    0.2341   0.5555   -0.0017  -0.0015   0.00000  0.00000    -7.19 s      1.84
  p    2.4202   0.7106   -0.1145  -0.0007   0.00133 -0.00003    -0.03 ns    -0.01
  d   13.3643   2.5929   -0.3393  -0.0235   0.01638 -0.00062    -0.07 cor    1.82
  f    0.4031   0.0680   -0.0137   0.0006  -0.00134  0.00000   -0.01
 sum  16.4216   3.9270   -0.4692  -0.0251   0.01638 -0.00065    -7.29 v+c   -5.46
 E_band         2.17565919 [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    0.2340   0.5965   -0.0011  -0.0018   0.00000  0.00000    -8.77 s      3.86
  p    2.3052   0.7708   -0.1046  -0.0017   0.00134 -0.00002    -0.00 ns    -0.02
  d   17.8508   3.5862   -0.2177  -0.0522   0.01798  0.00005     0.18 cor    3.84
  f    0.3868   0.0649   -0.0132   0.0006  -0.00129  0.00001   -0.01
 sum  20.7767   5.0185   -0.3367  -0.0551   0.01803  0.00003    -8.60 v+c   -4.76
 E_band         2.82146586 [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    0.2382   0.6266   -0.0018   0.0026   0.00000 -0.00000    16.19 s    -38.49
  p    2.2807   0.8056   -0.1123   0.0048   0.00156 -0.00007    -0.13 ns     0.17
  d   21.1165   4.6048   -0.3090   0.3088   0.15124 -0.00424    -2.91 cor  -38.32
  f    0.3716   0.0620   -0.0118   0.0007  -0.00122  0.00001   -0.01
 sum  24.0071   6.0991   -0.4349   0.3169   0.15158 -0.00430    13.15 v+c  -25.17
 E_band         3.46916938 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7833   9.0000             0.0990           -0.00217
 E_band         4.89399608 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978866312640765     
 <SCF>:   QEL    21.902730477563573     
 <SCF>:   QEL    22.995258501259613     
 <SCF>:   QEL    24.074961041551362     
 <SCF>:   QEL    13.004177775516929     
 <SCF>:   QEL    21.926986622836324     
 <SCF>:   QEL    23.018465279782454     
 <SCF>:   QEL    24.099058482468088     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97887  -0.02113  -0.00000    1  -0.00458   0.00321
       2   721  22  21.90273  -0.09727   0.00000    1  -0.00458   0.00321
       3   721  23  22.99526  -0.00474   0.00000    1  -0.00458   0.00321
       4   721  24  24.07496   0.07496  -0.00000    1  -0.00458   0.00321
       5   721  13  13.00418   0.00418  -0.00000    2   0.00458  -0.00321
       6   721  22  21.92699  -0.07301   0.00000    2   0.00458  -0.00321
       7   721  23  23.01847   0.01847   0.00000    2   0.00458  -0.00321
       8   721  24  24.09906   0.09906   0.00000    2   0.00458  -0.00321

     total energy       -3090.29924666

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750804
 *******************************************************************************

     rms-error for type  1:  V =  1.9837D-02     B =  3.1126D-04
     rms-error for type  2:  V =  6.6011D-03     B =  1.3550D-03
     rms-error for type  3:  V =  2.1832D-02     B =  2.4981D-03
     rms-error for type  4:  V =  1.3520D-02     B =  1.7629D-02
     rms-error for type  5:  V =  1.8306D-02     B =  4.6234D-04
     rms-error for type  6:  V =  5.5974D-03     B =  1.4067D-03
     rms-error for type  7:  V =  1.2428D-02     B =  2.6679D-03
     rms-error for type  8:  V =  1.0383D-02     B =  1.4090D-02
     iter.  16     average:  V =  2.1832D-02     B =  1.7629D-02

     execution time for last iteration        11.779 sec


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


 *******************************************************************************
  16 ERR 0.218E-01 0.176E-01 EF  0.69892 -0.00012 D  32.783 M   0.0990  -0.0022
     ETOT      -3090.29924666    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391138     2     2    core     -
          Al     1  13   2  s  1/2      -6.749346     2     4    core     -
          Al     1  13   2  p  1/2      -3.992939
          Al     1  13   2  p  3/2      -3.960602     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636102     2     2    core     -
          Ti     2  22   2  s  1/2     -38.144002     2     4    core     -
          Ti     2  22   2  p  1/2     -31.700235
          Ti     2  22   2  p  3/2     -31.277209     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376483     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692156
          Ti     2  22   3  p  3/2      -1.644002     6    18    core     -

          V      3  23   1  s  1/2    -392.044955     2     2    core     -
          V      3  23   2  s  1/2     -42.997253     2     4    core     -
          V      3  23   2  p  1/2     -36.122056
          V      3  23   2  p  3/2     -35.601732     6    10    core     -
          V      3  23   3  s  1/2      -3.938837     2    12    core     -
          V      3  23   3  p  1/2      -2.082320
          V      3  23   3  p  3/2      -2.020832     6    18    core     -

          Cr     4  24   1  s  1/2    -430.219901     2     2    core     -
          Cr     4  24   2  s  1/2     -48.060762     2     4    core     -
          Cr     4  24   2  p  1/2     -40.749634
          Cr     4  24   2  p  3/2     -40.115990     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492103     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461582
          Cr     4  24   3  p  3/2      -2.384807     6    18    core     -

          Al     5  13   1  s  1/2    -109.403423     2     2    core     -
          Al     5  13   2  s  1/2      -6.758543     2     4    core     -
          Al     5  13   2  p  1/2      -4.002233
          Al     5  13   2  p  3/2      -3.969880     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648581     2     2    core     -
          Ti     6  22   2  s  1/2     -38.157882     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713957
          Ti     6  22   2  p  3/2     -31.290939     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387317     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702114
          Ti     6  22   3  p  3/2      -1.653873     6    18    core     -

          V      7  23   1  s  1/2    -392.056649     2     2    core     -
          V      7  23   2  s  1/2     -43.009613     2     4    core     -
          V      7  23   2  p  1/2     -36.134326
          V      7  23   2  p  3/2     -35.614008     6    10    core     -
          V      7  23   3  s  1/2      -3.949525     2    12    core     -
          V      7  23   3  p  1/2      -2.092416
          V      7  23   3  p  3/2      -2.030861     6    18    core     -

          Cr     8  24   1  s  1/2    -430.227013     2     2    core     -
          Cr     8  24   2  s  1/2     -48.067656     2     4    core     -
          Cr     8  24   2  p  1/2     -40.756524
          Cr     8  24   2  p  3/2     -40.122880     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498796     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467965
          Cr     8  24   3  p  3/2      -2.391154     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39117696      -345272.341    -0.997
   1   1s1/2  1/2  -1   2    -109.39109854       345272.474     0.997
                                                      0.132    -0.000

   1   2s1/2 -1/2  -1  12      -6.74939309       -23342.908    -1.000
   1   2s1/2  1/2  -1   3      -6.74929941        23342.897     1.000
                                                     -0.011    -0.000

   1   2p3/2 -3/2  -2  18      -3.96065850        -3545.298    -1.000
   1   2p3/2 -1/2  -2   4      -3.96062063        -1185.251    -0.330
   1   2p1/2 -1/2   1   5      -3.99291999        -6004.131     0.330
   1   2p3/2  1/2  -2   3      -3.96058284         1178.320     0.336
   1   2p1/2  1/2   1   3      -3.99295776         6011.049    -0.336
   1   2p3/2  3/2  -2   3      -3.96054514         3545.312     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.121
                                      (S)             0.121
  *********************************************************


          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    -355.63610818     -1761357.707    -0.992
   2   1s1/2  1/2  -1   2    -355.63609632      1761357.681     0.992
                                                     -0.026     0.000

   2   2s1/2 -1/2  -1   8     -38.14415262      -154135.479    -0.999
   2   2s1/2  1/2  -1   3     -38.14385234       154137.057     0.999
                                                      1.578    -0.000

   2   2p3/2 -3/2  -2  10     -31.27732884       -25847.723    -0.998
   2   2p3/2 -1/2  -2   3     -31.27724897        -8620.042    -0.332
   2   2p1/2 -1/2   1   5     -31.70019581       -45066.548     0.331
   2   2p3/2  1/2  -2   3     -31.27716914         8611.870     0.333
   2   2p1/2  1/2   1   3     -31.70027414        45074.448    -0.332
   2   2p3/2  3/2  -2   3     -31.27708933        25847.993     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37692159       -21235.401    -1.000
   2   3s1/2  1/2  -1   3      -3.37604437        21235.243     1.000
                                                     -0.158     0.000

   2   3p3/2 -3/2  -2  14      -1.64443744        -2969.369    -1.000
   2   3p3/2 -1/2  -2   4      -1.64414372        -1005.251    -0.317
   2   3p1/2 -1/2   1   5      -1.69201437        -5176.762     0.317
   2   3p3/2  1/2  -2   3      -1.64385356          975.106     0.349
   2   3p1/2  1/2   1   3      -1.69230486         5206.944    -0.349
   2   3p3/2  3/2  -2   3      -1.64356683         2969.325     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.383
                                      (S)             1.394
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000671

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04496762     -2023735.813    -0.991
   3   1s1/2  1/2  -1   2    -392.04494317      2023735.920     0.991
                                                      0.107    -0.000

   3   2s1/2 -1/2  -1   7     -42.99767629      -180163.251    -0.998
   3   2s1/2  1/2  -1   3     -42.99682943       180167.790     0.998
                                                      4.539    -0.000

   3   2p3/2 -3/2  -2   9     -35.60206838       -30277.375    -0.998
   3   2p3/2 -1/2  -2   3     -35.60184393       -10103.544    -0.332
   3   2p1/2 -1/2   1   5     -36.12194602       -53005.788     0.331
   3   2p3/2  1/2  -2   3     -35.60161967        10081.670     0.334
   3   2p1/2  1/2   1   3     -36.12216579        53026.883    -0.333
   3   2p3/2  3/2  -2   3     -35.60139559        30278.144     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93994120       -25403.184    -1.000
   3   3s1/2  1/2  -1   3      -3.93773308        25401.917     1.000
                                                     -1.267     0.000

   3   3p3/2 -3/2  -2  14      -2.02191666        -3602.433    -1.000
   3   3p3/2 -1/2  -2   4      -2.02117622        -1238.336    -0.301
   3   3p1/2 -1/2   1   5      -2.08197443        -6289.695     0.301
   3   3p3/2  1/2  -2   4      -2.02045342         1166.864     0.364
   3   3p1/2  1/2   1   4      -2.08269908         6361.449    -0.364
   3   3p3/2  3/2  -2   3      -2.01974707         3602.143     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.361
                                      (S)             3.379
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000675

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21988416     -2312165.768    -0.990
   4   1s1/2  1/2  -1   2    -430.21991709      2312164.165     0.990
                                                     -1.604     0.000

   4   2s1/2 -1/2  -1   7     -48.05596760      -209148.250    -0.998
   4   2s1/2  1/2  -1   3     -48.06555654       209094.770     0.998
                                                    -53.480     0.000

   4   2p3/2 -3/2  -2   9     -40.11223660       -35193.624    -0.998
   4   2p3/2 -1/2  -2   4     -40.11472011       -11615.202    -0.343
   4   2p1/2 -1/2   1   5     -40.75087718       -61997.481     0.342
   4   2p3/2  1/2  -2   3     -40.11722269        11848.263     0.322
   4   2p1/2  1/2   1   3     -40.74843011        61773.587    -0.321
   4   2p3/2  3/2  -2   3     -40.11974481        35184.594     0.998
                                                      0.137     0.000

   4   3s1/2 -1/2  -1  11      -4.48081091       -29946.297    -1.000
   4   3s1/2  1/2  -1   3      -4.50339602        29969.185     1.000
                                                     22.888    -0.000

   4   3p3/2 -3/2  -2  14      -2.37382839        -4285.272    -1.000
   4   3p3/2 -1/2  -2   4      -2.37988789        -1212.287    -0.549
   4   3p1/2 -1/2   1   5      -2.46651911        -7787.977     0.549
   4   3p3/2  1/2  -2   4      -2.38695156         1922.605     0.049
   4   3p1/2  1/2   1   4      -2.45942240         7072.495    -0.049
   4   3p3/2  3/2  -2   3      -2.39578754         4290.445     1.000
                                                      0.010    -0.000

  ---------------------------------------------------------
                                                    -32.050
                                      (S)           -32.196
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002409

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40346126      -345274.115    -0.997
   5   1s1/2  1/2  -1   2    -109.40338469       345274.232     0.997
                                                      0.117    -0.000

   5   2s1/2 -1/2  -1  12      -6.75858821       -23349.685    -1.000
   5   2s1/2  1/2  -1   3      -6.75849793        23349.670     1.000
                                                     -0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.96993494        -3546.916    -1.000
   5   2p3/2 -1/2  -2   4      -3.96989857        -1185.652    -0.330
   5   2p1/2 -1/2   1   5      -4.00221526        -6006.980     0.330
   5   2p3/2  1/2  -2   3      -3.96986227         1178.995     0.336
   5   2p1/2  1/2   1   3      -4.00225154         6013.625    -0.336
   5   2p3/2  3/2  -2   3      -3.96982606         3546.929     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.103
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64858755     -1761356.367    -0.992
   6   1s1/2  1/2  -1   2    -355.64857374      1761356.376     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15808182      -154133.979    -0.999
   6   2s1/2  1/2  -1   3     -38.15768155       154136.093     0.999
                                                      2.114    -0.000

   6   2p3/2 -3/2  -2  10     -31.29109906       -25847.245    -0.998
   6   2p3/2 -1/2  -2   3     -31.29099240        -8621.271    -0.332
   6   2p1/2 -1/2   1   5     -31.71390435       -45064.454     0.331
   6   2p3/2  1/2  -2   3     -31.29088578         8610.357     0.333
   6   2p1/2  1/2   1   3     -31.71400895        45075.003    -0.333
   6   2p3/2  3/2  -2   3     -31.29077923        25847.605     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38790366       -21253.686    -1.000
   6   3s1/2  1/2  -1   3      -3.38672957        21253.475     1.000
                                                     -0.210     0.000

   6   3p3/2 -3/2  -2  14      -1.65445579        -2973.584    -1.000
   6   3p3/2 -1/2  -2   4      -1.65406100        -1012.063    -0.311
   6   3p1/2 -1/2   1   5      -1.70192548        -5178.517     0.311
   6   3p3/2  1/2  -2   3      -1.65367262          971.722     0.354
   6   3p1/2  1/2   1   3      -1.70231428         5218.907    -0.354
   6   3p3/2  3/2  -2   3      -1.65329035         2973.525     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.898
                                      (S)             1.912
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000835

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05666135     -2023735.492    -0.991
   7   1s1/2  1/2  -1   2    -392.05663600      2023735.636     0.991
                                                      0.144    -0.000

   7   2s1/2 -1/2  -1   7     -43.01012325      -180161.898    -0.998
   7   2s1/2  1/2  -1   3     -43.00910340       180167.384     0.998
                                                      5.486    -0.000

   7   2p3/2 -3/2  -2   9     -35.61441256       -30277.034    -0.998
   7   2p3/2 -1/2  -2   3     -35.61414250       -10105.686    -0.331
   7   2p1/2 -1/2   1   5     -36.13419451       -53003.178     0.330
   7   2p3/2  1/2  -2   3     -35.61387271        10079.372     0.334
   7   2p1/2  1/2   1   3     -36.13445887        53028.551    -0.333
   7   2p3/2  3/2  -2   3     -35.61360319        30277.962     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95085199       -25416.512    -1.000
   7   3s1/2  1/2  -1   3      -3.94819809        25414.942     1.000
                                                     -1.570     0.000

   7   3p3/2 -3/2  -2  14      -2.03216375        -3605.715    -1.000
   7   3p3/2 -1/2  -2   4      -2.03127032        -1247.408    -0.295
   7   3p1/2 -1/2   1   5      -2.09200578        -6287.180     0.295
   7   3p3/2  1/2  -2   4      -2.03040250         1161.572     0.370
   7   3p1/2  1/2   1   4      -2.09287591         6373.370    -0.370
   7   3p3/2  3/2  -2   3      -2.02955819         3605.353     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.038
                                      (S)             4.059
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000725

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22698936     -2312167.032    -0.990
   8   1s1/2  1/2  -1   2    -430.22703667      2312165.163     0.990
                                                     -1.869     0.000

   8   2s1/2 -1/2  -1   7     -48.06210698      -209152.165    -0.998
   8   2s1/2  1/2  -1   3     -48.07320531       209090.368     0.998
                                                    -61.798     0.000

   8   2p3/2 -3/2  -2   9     -40.11853411       -35194.320    -0.998
   8   2p3/2 -1/2  -2   4     -40.12140621       -11597.489    -0.345
   8   2p1/2 -1/2   1   5     -40.75796727       -62014.471     0.344
   8   2p3/2  1/2  -2   3     -40.12430384        11867.354     0.321
   8   2p1/2  1/2   1   3     -40.75513379        61755.201    -0.319
   8   2p3/2  3/2  -2   3     -40.12722771        35183.883     0.998
                                                      0.158     0.000

   8   3s1/2 -1/2  -1  11      -4.48573538       -29950.327    -1.000
   8   3s1/2  1/2  -1   3      -4.51185628        29976.639     1.000
                                                     26.312    -0.000

   8   3p3/2 -3/2  -2  14      -2.37845218        -4286.518    -1.000
   8   3p3/2 -1/2  -2   4      -2.38526440        -1197.949    -0.576
   8   3p1/2 -1/2   1   5      -2.47387487        -7805.987     0.576
   8   3p3/2  1/2  -2   4      -2.39334227         2025.806     0.002
   8   3p1/2  1/2   1   4      -2.46575907         6972.193    -0.002
   8   3p3/2  3/2  -2   3      -2.40385650         4292.462     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -37.189
                                      (S)           -37.355
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002489


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318883972
                  INT       -0.0318883972     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003980536
                  INT       -0.0003980536     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000057922
                  INT        0.0000057922     RAT   1.0000000000
 IT   2  charge   DNS       -0.0336614687
                  INT       -0.0336614687     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007294245
                  INT       -0.0007294245     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002055219
                  INT       -0.0002055219     RAT   1.0000000000
 IT   3  charge   DNS       -0.0107650339
                  INT       -0.0107650339     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027037418
                  INT       -0.0027037418     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000840226
                  INT       -0.0000840226     RAT   1.0000000000
 IT   4  charge   DNS        0.0079630947
                  INT        0.0079630947     RAT   1.0000000000
 IT   4  spin     DNS        0.0001108539
                  INT        0.0001108539     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000378143
                  INT        0.0000378143     RAT   1.0000000000
 IT   5  charge   DNS       -0.0324243773
                  INT       -0.0324243773     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002772169
                  INT       -0.0002772169     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000062758
                  INT       -0.0000062758     RAT   1.0000000000
 IT   6  charge   DNS       -0.0456680370
                  INT       -0.0456680370     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017251506
                  INT       -0.0017251506     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001110454
                  INT       -0.0001110454     RAT   1.0000000000
 IT   7  charge   DNS       -0.0333587022
                  INT       -0.0333587022     RAT   1.0000000000
 IT   7  spin     DNS       -0.0035978889
                  INT       -0.0035978889     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000488796
                  INT       -0.0000488796     RAT   1.0000000000
 IT   8  charge   DNS       -0.0139342952
                  INT       -0.0139342952     RAT   1.0000000000
 IT   8  spin     DNS        0.0035847459
                  INT        0.0035847459     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002643276
                  INT       -0.0002643276     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0100988078
 <SCF>:     TOTDOSEF    32.7339242653  TOTDOSEFX   32.7339242653

 <CHRDNS>:  TOTNOS       9.0100988078  DQ           0.0100988078
 <CHRDNS>:  TOTDOS      32.7339242653  TOTDOSX     32.7339242653


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01009881 els.
 E_F CORRECTION     -0.00030851
 NEW FERMI ENERGY    0.69861391


  33 E= 0.6986 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0501    0.0014  -0.0014  -0.00000  0.00000    -3.94 s      0.12
  p    1.6970   1.5375   -0.0364  -0.0057   0.00116  0.00001     0.03 ns     0.00
  d    1.6666   0.3313   -0.0097   0.0014  -0.00469 -0.00007    -0.01 cor    0.12
  f    0.3822   0.0600   -0.0075   0.0005  -0.00110  0.00001   -0.01
 sum   3.9105   2.9789   -0.0522  -0.0053  -0.00463 -0.00005    -3.93 v+c   -3.81
 E_band         1.28620408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2039   0.5624   -0.0022  -0.0015   0.00000  0.00000    -7.56 s      1.39
  p    2.7731   0.6737   -0.1353  -0.0003   0.00153 -0.00005    -0.06 ns    -0.01
  d   16.2264   2.6001   -0.4109  -0.0184   0.02384 -0.00089    -0.13 cor    1.38
  f    0.4015   0.0668   -0.0079   0.0005  -0.00102  0.00002   -0.01
 sum  19.6050   3.9030   -0.5563  -0.0197   0.02435 -0.00093    -7.76 v+c   -6.38
 E_band         2.20472112 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1992   0.6044   -0.0016  -0.0018   0.00000  0.00000    -9.04 s      3.38
  p    2.6134   0.7382   -0.1244  -0.0015   0.00167 -0.00004    -0.03 ns    -0.02
  d   18.5521   3.5893   -0.2859  -0.0452   0.03423 -0.00006     0.13 cor    3.36
  f    0.3861   0.0635   -0.0077   0.0005  -0.00101  0.00002   -0.01
 sum  21.7508   4.9955   -0.4196  -0.0480   0.03489 -0.00008    -8.94 v+c   -5.58
 E_band         2.85431327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1996   0.6368   -0.0024   0.0018   0.00000 -0.00000    12.39 s    -32.20
  p    2.5611   0.7780   -0.1318   0.0040   0.00192 -0.00008    -0.13 ns     0.15
  d   18.6429   4.5996   -1.1594   0.2256   0.13191 -0.00254    -1.88 cor  -32.05
  f    0.3717   0.0607   -0.0066   0.0006  -0.00095  0.00002   -0.01
 sum  21.7753   6.0750   -1.3002   0.2320   0.13289 -0.00260    10.37 v+c  -21.68
 E_band         3.49327384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2297   1.0436    0.0032  -0.0015  -0.00000  0.00000    -4.07 s      0.10
  p    1.6506   1.5404   -0.0311  -0.0054   0.00088  0.00001     0.03 ns     0.00
  d    1.9461   0.3579   -0.0413   0.0017  -0.00574 -0.00012    -0.02 cor    0.10
  f    0.3705   0.0617   -0.0121   0.0005  -0.00124  0.00001   -0.01
 sum   4.1971   3.0036   -0.0814  -0.0046  -0.00610 -0.00010    -4.07 v+c   -3.97
 E_band         1.27374453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2338   0.5554   -0.0014  -0.0014   0.00000  0.00000    -6.97 s      1.91
  p    2.4139   0.7102   -0.1087  -0.0007   0.00128 -0.00003    -0.03 ns    -0.01
  d   13.3545   2.5937   -0.3194  -0.0233   0.01594 -0.00059    -0.06 cor    1.90
  f    0.4025   0.0680   -0.0130   0.0006  -0.00129  0.00000   -0.01
 sum  16.4048   3.9273   -0.4426  -0.0249   0.01594 -0.00061    -7.06 v+c   -5.16
 E_band         2.17485086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   0.5964   -0.0009  -0.0017   0.00000  0.00000    -8.61 s      4.06
  p    2.2993   0.7704   -0.0990  -0.0018   0.00128 -0.00002    -0.00 ns    -0.02
  d   17.8317   3.5867   -0.1982  -0.0524   0.01702  0.00009     0.19 cor    4.04
  f    0.3862   0.0649   -0.0126   0.0005  -0.00124  0.00000   -0.01
 sum  20.7509   5.0184   -0.3108  -0.0553   0.01706  0.00008    -8.42 v+c   -4.38
 E_band         2.82015888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2380   0.6264   -0.0015   0.0025   0.00000 -0.00000    15.76 s    -37.35
  p    2.2753   0.8050   -0.1065   0.0046   0.00150 -0.00007    -0.12 ns     0.17
  d   21.0930   4.6052   -0.2868   0.3013   0.14764 -0.00413    -2.83 cor  -37.19
  f    0.3710   0.0620   -0.0113   0.0007  -0.00118  0.00001   -0.01
 sum  23.9774   6.0986   -0.4061   0.3091   0.14796 -0.00419    12.80 v+c  -24.39
 E_band         3.46749315 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7339   9.0000             0.0943           -0.00207
 E_band         4.89181477 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978911651826291     
 <SCF>:   QEL    21.903010079723391     
 <SCF>:   QEL    22.995472602123414     
 <SCF>:   QEL    24.075029036744354     
 <SCF>:   QEL    13.003568896338475     
 <SCF>:   QEL    21.927261951570248     
 <SCF>:   QEL    23.018402367186614     
 <SCF>:   QEL    24.098588538254120     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97891  -0.02109   0.00000    1  -0.00445   0.00312
       2   721  22  21.90301  -0.09699  -0.00000    1  -0.00445   0.00312
       3   721  23  22.99547  -0.00453   0.00000    1  -0.00445   0.00312
       4   721  24  24.07503   0.07503   0.00000    1  -0.00445   0.00312
       5   721  13  13.00357   0.00357  -0.00000    2   0.00445  -0.00312
       6   721  22  21.92726  -0.07274  -0.00000    2   0.00445  -0.00312
       7   721  23  23.01840   0.01840  -0.00000    2   0.00445  -0.00312
       8   721  24  24.09859   0.09859  -0.00000    2   0.00445  -0.00312

     total energy       -3090.29926817

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750723
 *******************************************************************************

     rms-error for type  1:  V =  1.8029D-02     B =  2.4897D-04
     rms-error for type  2:  V =  3.8232D-03     B =  1.2301D-03
     rms-error for type  3:  V =  1.8787D-02     B =  2.2253D-03
     rms-error for type  4:  V =  1.2132D-02     B =  1.6473D-02
     rms-error for type  5:  V =  1.3222D-02     B =  4.5809D-04
     rms-error for type  6:  V =  3.9735D-03     B =  1.1949D-03
     rms-error for type  7:  V =  1.0036D-02     B =  2.3002D-03
     rms-error for type  8:  V =  6.2979D-03     B =  1.3089D-02
     iter.  17     average:  V =  1.8787D-02     B =  1.6473D-02

     execution time for last iteration        11.779 sec


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


 *******************************************************************************
  17 ERR 0.188E-01 0.165E-01 EF  0.69861 -0.00031 D  32.734 M   0.0943  -0.0021
     ETOT      -3090.29926817    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391421     2     2    core     -
          Al     1  13   2  s  1/2      -6.750988     2     4    core     -
          Al     1  13   2  p  1/2      -3.994435
          Al     1  13   2  p  3/2      -3.962100     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633803     2     2    core     -
          Ti     2  22   2  s  1/2     -38.143060     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699118
          Ti     2  22   2  p  3/2     -31.276103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376656     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692327
          Ti     2  22   3  p  3/2      -1.644176     6    18    core     -

          V      3  23   1  s  1/2    -392.041812     2     2    core     -
          V      3  23   2  s  1/2     -42.995648     2     4    core     -
          V      3  23   2  p  1/2     -36.120241
          V      3  23   2  p  3/2     -35.599932     6    10    core     -
          V      3  23   3  s  1/2      -3.938881     2    12    core     -
          V      3  23   3  p  1/2      -2.082387
          V      3  23   3  p  3/2      -2.020908     6    18    core     -

          Cr     4  24   1  s  1/2    -430.213936     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057301     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745821
          Cr     4  24   2  p  3/2     -40.112205     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492111     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461630
          Cr     4  24   3  p  3/2      -2.384876     6    18    core     -

          Al     5  13   1  s  1/2    -109.403503     2     2    core     -
          Al     5  13   2  s  1/2      -6.759964     2     4    core     -
          Al     5  13   2  p  1/2      -4.003510
          Al     5  13   2  p  3/2      -3.971159     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646450     2     2    core     -
          Ti     6  22   2  s  1/2     -38.157012     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712923
          Ti     6  22   2  p  3/2     -31.289916     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387465     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702258
          Ti     6  22   3  p  3/2      -1.654020     6    18    core     -

          V      7  23   1  s  1/2    -392.053872     2     2    core     -
          V      7  23   2  s  1/2     -43.008224     2     4    core     -
          V      7  23   2  p  1/2     -36.132747
          V      7  23   2  p  3/2     -35.612442     6    10    core     -
          V      7  23   3  s  1/2      -3.949580     2    12    core     -
          V      7  23   3  p  1/2      -2.092490
          V      7  23   3  p  3/2      -2.030942     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221526     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064513     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753052
          Cr     8  24   2  p  3/2     -40.119434     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498851     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468052
          Cr     8  24   3  p  3/2      -2.391259     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39146016      -345272.080    -0.997
   1   1s1/2  1/2  -1   2    -109.39138122       345272.214     0.997
                                                      0.134    -0.000

   1   2s1/2 -1/2  -1  12      -6.75103477       -23342.140    -1.000
   1   2s1/2  1/2  -1   3      -6.75094052        23342.130     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96215718        -3545.092    -1.000
   1   2p3/2 -1/2  -2   4      -3.96211903        -1185.208    -0.330
   1   2p1/2 -1/2   1   5      -3.99441588        -6003.753     0.330
   1   2p3/2  1/2  -2   3      -3.96208097         1178.227     0.336
   1   2p1/2  1/2   1   3      -3.99445392         6010.720    -0.336
   1   2p3/2  3/2  -2   3      -3.96204300         3545.106     1.000
                                                      0.000     0.000

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


          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    -355.63380906     -1761356.323    -0.992
   2   1s1/2  1/2  -1   2    -355.63379746      1761356.298     0.992
                                                     -0.025     0.000

   2   2s1/2 -1/2  -1   8     -38.14321940      -154132.752    -0.999
   2   2s1/2  1/2  -1   3     -38.14290091       154134.431     0.999
                                                      1.679    -0.000

   2   2p3/2 -3/2  -2  10     -31.27622997       -25847.092    -0.998
   2   2p3/2 -1/2  -2   3     -31.27614533        -8620.079    -0.332
   2   2p1/2 -1/2   1   5     -31.69907608       -45065.234     0.331
   2   2p3/2  1/2  -2   3     -31.27606073         8611.419     0.333
   2   2p1/2  1/2   1   3     -31.69915908        45073.604    -0.332
   2   2p3/2  3/2  -2   3     -31.27597616        25847.379     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37712121       -21234.253    -1.000
   2   3s1/2  1/2  -1   3      -3.37618989        21234.085     1.000
                                                     -0.168     0.000

   2   3p3/2 -3/2  -2  14      -1.64463812        -2969.187    -1.000
   2   3p3/2 -1/2  -2   4      -1.64432605        -1006.170    -0.316
   2   3p1/2 -1/2   1   5      -1.69217655        -5175.453     0.316
   2   3p3/2  1/2  -2   3      -1.64401800          974.165     0.350
   2   3p1/2  1/2   1   3      -1.69248494         5207.496    -0.350
   2   3p3/2  3/2  -2   3      -1.64371382         2969.141     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.475
                                      (S)             1.487
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000715

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04182435     -2023734.224    -0.991
   3   1s1/2  1/2  -1   2    -392.04180012      2023734.339     0.991
                                                      0.115    -0.000

   3   2s1/2 -1/2  -1   7     -42.99610387      -180159.633    -0.998
   3   2s1/2  1/2  -1   3     -42.99519188       180164.534     0.998
                                                      4.901    -0.000

   3   2p3/2 -3/2  -2   9     -35.60029388       -30276.572    -0.998
   3   2p3/2 -1/2  -2   3     -35.60005237       -10104.120    -0.331
   3   2p1/2 -1/2   1   5     -36.12012293       -53003.645     0.331
   3   2p3/2  1/2  -2   3     -35.59981108        10080.586     0.334
   3   2p1/2  1/2   1   3     -36.12035937        53026.338    -0.333
   3   2p3/2  3/2  -2   3     -35.59957001        30277.403     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.94006897       -25400.603    -1.000
   3   3s1/2  1/2  -1   3      -3.93769270        25399.220     1.000
                                                     -1.383     0.000

   3   3p3/2 -3/2  -2  14      -2.02207508        -3601.960    -1.000
   3   3p3/2 -1/2  -2   4      -2.02127710        -1241.175    -0.299
   3   3p1/2 -1/2   1   5      -2.08201725        -6285.823     0.299
   3   3p3/2  1/2  -2   4      -2.02049960         1164.278     0.366
   3   3p1/2  1/2   1   4      -2.08279679         6363.028    -0.366
   3   3p3/2  3/2  -2   3      -2.01974107         3601.643     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.612
                                      (S)             3.632
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000723

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21392409     -2312162.578    -0.990
   4   1s1/2  1/2  -1   2    -430.21394805      2312161.091     0.990
                                                     -1.486     0.000

   4   2s1/2 -1/2  -1   7     -48.05280212      -209140.127    -0.998
   4   2s1/2  1/2  -1   3     -48.06180080       209089.872     0.998
                                                    -50.255     0.000

   4   2p3/2 -3/2  -2   9     -40.10868389       -35191.971    -0.998
   4   2p3/2 -1/2  -2   4     -40.11101467       -11621.718    -0.342
   4   2p1/2 -1/2   1   5     -40.74698636       -61988.384     0.341
   4   2p3/2  1/2  -2   3     -40.11336225        11840.340     0.323
   4   2p1/2  1/2   1   3     -40.74469095        61778.375    -0.322
   4   2p3/2  3/2  -2   3     -40.11572700        35183.486     0.998
                                                      0.128     0.000

   4   3s1/2 -1/2  -1  11      -4.48152862       -29940.909    -1.000
   4   3s1/2  1/2  -1   3      -4.50269344        29962.663     1.000
                                                     21.754    -0.000

   4   3p3/2 -3/2  -2  14      -2.37459123        -4284.309    -1.000
   4   3p3/2 -1/2  -2   4      -2.38033371        -1219.138    -0.538
   4   3p1/2 -1/2   1   5      -2.46618839        -7778.696     0.538
   4   3p3/2  1/2  -2   4      -2.38697853         1882.547     0.069
   4   3p1/2  1/2   1   4      -2.45951220         7110.379    -0.068
   4   3p3/2  3/2  -2   3      -2.39516086         4289.225     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -29.852
                                      (S)           -29.988
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002251

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40354100      -345273.881    -0.997
   5   1s1/2  1/2  -1   2    -109.40346420       345274.000     0.997
                                                      0.119    -0.000

   5   2s1/2 -1/2  -1  12      -6.76000913       -23348.902    -1.000
   5   2s1/2  1/2  -1   3      -6.75991856        23348.888     1.000
                                                     -0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97121384        -3546.708    -1.000
   5   2p3/2 -1/2  -2   4      -3.97117730        -1185.597    -0.330
   5   2p1/2 -1/2   1   5      -4.00349157        -6006.609     0.330
   5   2p3/2  1/2  -2   3      -3.97114085         1178.911     0.336
   5   2p1/2  1/2   1   3      -4.00352801         6013.283    -0.336
   5   2p3/2  3/2  -2   3      -3.97110447         3546.721     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.106
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64645697     -1761355.132    -0.992
   6   1s1/2  1/2  -1   2    -355.64644355      1761355.142     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15722134      -154131.463    -0.999
   6   2s1/2  1/2  -1   3     -38.15680255       154133.681     0.999
                                                      2.218    -0.000

   6   2p3/2 -3/2  -2  10     -31.29008346       -25846.659    -0.998
   6   2p3/2 -1/2  -2   3     -31.28997195        -8621.327    -0.332
   6   2p1/2 -1/2   1   5     -31.71286857       -45063.215     0.331
   6   2p3/2  1/2  -2   3     -31.28986051         8609.918     0.333
   6   2p1/2  1/2   1   3     -31.71297791        45074.241    -0.333
   6   2p3/2  3/2  -2   3     -31.28974911        25847.037     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38807918       -21252.653    -1.000
   6   3s1/2  1/2  -1   3      -3.38685035        21252.429     1.000
                                                     -0.223     0.000

   6   3p3/2 -3/2  -2  14      -1.65462996        -2973.425    -1.000
   6   3p3/2 -1/2  -2   4      -1.65421648        -1013.017    -0.310
   6   3p1/2 -1/2   1   5      -1.70206129        -5177.220     0.310
   6   3p3/2  1/2  -2   4      -1.65381003          970.797     0.355
   6   3p1/2  1/2   1   4      -1.70246819         5219.491    -0.355
   6   3p3/2  3/2  -2   3      -1.65341026         2973.363     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.990
                                      (S)             2.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000876

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05388421     -2023734.110    -0.991
   7   1s1/2  1/2  -1   2    -392.05385919      2023734.262     0.991
                                                      0.152    -0.000

   7   2s1/2 -1/2  -1   7     -43.00876908      -180158.648    -0.998
   7   2s1/2  1/2  -1   3     -43.00767877       180164.526     0.998
                                                      5.878    -0.000

   7   2p3/2 -3/2  -2   9     -35.61287421       -30276.308    -0.998
   7   2p3/2 -1/2  -2   3     -35.61258570       -10106.357    -0.331
   7   2p1/2 -1/2   1   5     -36.13260634       -53001.107     0.330
   7   2p3/2  1/2  -2   3     -35.61229750        10078.248     0.334
   7   2p1/2  1/2   1   3     -36.13288872        53028.208    -0.333
   7   2p3/2  3/2  -2   3     -35.61200962        30277.303     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95099786       -25414.292    -1.000
   7   3s1/2  1/2  -1   3      -3.94816264        25412.590     1.000
                                                     -1.701     0.000

   7   3p3/2 -3/2  -2  14      -2.03233294        -3605.315    -1.000
   7   3p3/2 -1/2  -2   4      -2.03137693        -1250.565    -0.292
   7   3p1/2 -1/2   1   5      -2.09205291        -6283.136     0.292
   7   3p3/2  1/2  -2   4      -2.03045019         1158.881     0.373
   7   3p1/2  1/2   1   4      -2.09298214         6375.203    -0.372
   7   3p3/2  3/2  -2   3      -2.02955021         3604.922     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.306
                                      (S)             4.329
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000772

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150621     -2312164.068    -0.990
   8   1s1/2  1/2  -1   2    -430.22154556      2312162.289     0.990
                                                     -1.779     0.000

   8   2s1/2 -1/2  -1   7     -48.05917684      -209144.961    -0.998
   8   2s1/2  1/2  -1   3     -48.06985019       209085.468     0.998
                                                    -59.493     0.000

   8   2p3/2 -3/2  -2   9     -40.11525552       -35192.837    -0.998
   8   2p3/2 -1/2  -2   4     -40.11801772       -11602.063    -0.344
   8   2p1/2 -1/2   1   5     -40.75443866       -62007.429     0.343
   8   2p3/2  1/2  -2   3     -40.12080354        11861.510     0.321
   8   2p1/2  1/2   1   3     -40.75171460        61758.181    -0.320
   8   2p3/2  3/2  -2   3     -40.12361358        35182.790     0.998
                                                      0.152     0.000

   8   3s1/2 -1/2  -1  11      -4.48630643       -29945.321    -1.000
   8   3s1/2  1/2  -1   3      -4.51139623        29970.895     1.000
                                                     25.573    -0.000

   8   3p3/2 -3/2  -2  14      -2.37906280        -4285.629    -1.000
   8   3p3/2 -1/2  -2   4      -2.38565865        -1201.583    -0.568
   8   3p1/2 -1/2   1   5      -2.47367202        -7800.214     0.568
   8   3p3/2  1/2  -2   4      -2.39344246         1994.745     0.016
   8   3p1/2  1/2   1   4      -2.46585138         7001.282    -0.016
   8   3p3/2  3/2  -2   3      -2.40345589         4291.405     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -35.541
                                      (S)           -35.699
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002384


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318626182
                  INT       -0.0318626182     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003731530
                  INT       -0.0003731530     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000053419
                  INT        0.0000053419     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337880309
                  INT       -0.0337880309     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007329784
                  INT       -0.0007329784     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001930746
                  INT       -0.0001930746     RAT   1.0000000000
 IT   3  charge   DNS       -0.0108110348
                  INT       -0.0108110348     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026586136
                  INT       -0.0026586136     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000751351
                  INT       -0.0000751351     RAT   1.0000000000
 IT   4  charge   DNS        0.0080952405
                  INT        0.0080952405     RAT   1.0000000000
 IT   4  spin     DNS        0.0000671742
                  INT        0.0000671742     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000356908
                  INT        0.0000356908     RAT   1.0000000000
 IT   5  charge   DNS       -0.0324087884
                  INT       -0.0324087884     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002620679
                  INT       -0.0002620679     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000060113
                  INT       -0.0000060113     RAT   1.0000000000
 IT   6  charge   DNS       -0.0456772904
                  INT       -0.0456772904     RAT   1.0000000000
 IT   6  spin     DNS       -0.0016454183
                  INT       -0.0016454183     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001030858
                  INT       -0.0001030858     RAT   1.0000000000
 IT   7  charge   DNS       -0.0333364161
                  INT       -0.0333364161     RAT   1.0000000000
 IT   7  spin     DNS       -0.0034302101
                  INT       -0.0034302101     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000426094
                  INT       -0.0000426094     RAT   1.0000000000
 IT   8  charge   DNS       -0.0138422908
                  INT       -0.0138422908     RAT   1.0000000000
 IT   8  spin     DNS        0.0035821169
                  INT        0.0035821169     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002538543
                  INT       -0.0002538543     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0050636398
 <SCF>:     TOTDOSEF    32.7763873271  TOTDOSEFX   32.7763873271

 <CHRDNS>:  TOTNOS       9.0050636398  DQ           0.0050636398
 <CHRDNS>:  TOTDOS      32.7763873271  TOTDOSX     32.7763873271


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00506364 els.
 E_F CORRECTION     -0.00015449
 NEW FERMI ENERGY    0.69845942


  33 E= 0.6985 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1650   1.0503    0.0014  -0.0014  -0.00000  0.00000    -3.69 s      0.12
  p    1.7028   1.5376   -0.0327  -0.0055   0.00110  0.00001     0.03 ns     0.00
  d    1.6661   0.3312   -0.0089   0.0013  -0.00444 -0.00007    -0.01 cor    0.12
  f    0.3824   0.0600   -0.0070   0.0005  -0.00105  0.00001   -0.01
 sum   3.9164   2.9791   -0.0472  -0.0051  -0.00439 -0.00005    -3.69 v+c   -3.56
 E_band         1.28586170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2045   0.5623   -0.0019  -0.0015   0.00000  0.00000    -7.22 s      1.49
  p    2.7814   0.6735   -0.1259  -0.0004   0.00145 -0.00005    -0.06 ns    -0.01
  d   16.2488   2.6002   -0.3914  -0.0184   0.02292 -0.00083    -0.12 cor    1.48
  f    0.4018   0.0668   -0.0073   0.0005  -0.00098  0.00001   -0.01
 sum  19.6366   3.9028   -0.5265  -0.0198   0.02339 -0.00086    -7.40 v+c   -5.92
 E_band         2.20410202 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6045   -0.0014  -0.0018   0.00000  0.00000    -8.77 s      3.63
  p    2.6217   0.7381   -0.1153  -0.0016   0.00158 -0.00004    -0.02 ns    -0.02
  d   18.5874   3.5896   -0.2617  -0.0458   0.03176  0.00001     0.15 cor    3.61
  f    0.3864   0.0635   -0.0071   0.0004  -0.00096  0.00001   -0.01
 sum  21.7952   4.9956   -0.3855  -0.0487   0.03238 -0.00001    -8.65 v+c   -5.04
 E_band         2.85367340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.6368   -0.0021   0.0017   0.00000 -0.00000    11.43 s    -29.99
  p    2.5698   0.7778   -0.1222   0.0036   0.00182 -0.00008    -0.12 ns     0.14
  d   18.6682   4.6005   -1.0824   0.2106   0.12417 -0.00237    -1.76 cor  -29.85
  f    0.3719   0.0607   -0.0061   0.0006  -0.00091  0.00002   -0.01
 sum  21.8101   6.0757   -1.2129   0.2164   0.12509 -0.00243     9.55 v+c  -20.31
 E_band         3.49297016 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2299   1.0436    0.0031  -0.0014  -0.00000  0.00000    -3.77 s      0.11
  p    1.6561   1.5401   -0.0279  -0.0051   0.00083  0.00001     0.03 ns     0.00
  d    1.9466   0.3577   -0.0389   0.0015  -0.00536 -0.00011    -0.02 cor    0.11
  f    0.3710   0.0617   -0.0114   0.0005  -0.00116  0.00000   -0.01
 sum   4.2036   3.0031   -0.0750  -0.0044  -0.00569 -0.00010    -3.77 v+c   -3.66
 E_band         1.27322086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2342   0.5553   -0.0012  -0.0014   0.00000  0.00000    -6.65 s      2.00
  p    2.4208   0.7100   -0.1004  -0.0008   0.00121 -0.00003    -0.02 ns    -0.01
  d   13.3657   2.5934   -0.2930  -0.0228   0.01491 -0.00053    -0.05 cor    1.99
  f    0.4030   0.0680   -0.0122   0.0005  -0.00121  0.00000   -0.01
 sum  16.4237   3.9267   -0.4068  -0.0245   0.01491 -0.00055    -6.72 v+c   -4.73
 E_band         2.17404392 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5964   -0.0007  -0.0017   0.00000  0.00000    -8.36 s      4.33
  p    2.3060   0.7703   -0.0912  -0.0019   0.00120 -0.00002     0.00 ns    -0.02
  d   17.8433   3.5866   -0.1768  -0.0524   0.01541  0.00015     0.21 cor    4.31
  f    0.3867   0.0649   -0.0118   0.0005  -0.00117  0.00000   -0.01
 sum  20.7702   5.0182   -0.2804  -0.0555   0.01544  0.00014    -8.15 v+c   -3.84
 E_band         2.81927827 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6264   -0.0013   0.0024   0.00000 -0.00000    15.15 s    -35.70
  p    2.2824   0.8047   -0.0985   0.0043   0.00141 -0.00006    -0.12 ns     0.16
  d   21.0997   4.6058   -0.2686   0.2900   0.14181 -0.00396    -2.72 cor  -35.54
  f    0.3715   0.0620   -0.0105   0.0006  -0.00111  0.00001   -0.01
 sum  23.9920   6.0989   -0.3789   0.2974   0.14212 -0.00401    12.31 v+c  -23.23
 E_band         3.46693602 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7764   9.0000             0.0875           -0.00192
 E_band         4.89064534 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.979100803789612     
 <SCF>:   QEL    21.902785401848458     
 <SCF>:   QEL    22.995620837704788     
 <SCF>:   QEL    24.075707652460871     
 <SCF>:   QEL    13.003095104886732     
 <SCF>:   QEL    21.926735286439438     
 <SCF>:   QEL    23.018167411326015     
 <SCF>:   QEL    24.098892046876639     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97910  -0.02090   0.00000    1  -0.00421   0.00295
       2   721  22  21.90279  -0.09721  -0.00000    1  -0.00421   0.00295
       3   721  23  22.99562  -0.00438   0.00000    1  -0.00421   0.00295
       4   721  24  24.07571   0.07571   0.00000    1  -0.00421   0.00295
       5   721  13  13.00310   0.00310   0.00000    2   0.00421  -0.00295
       6   721  22  21.92674  -0.07326   0.00000    2   0.00421  -0.00295
       7   721  23  23.01817   0.01817  -0.00000    2   0.00421  -0.00295
       8   721  24  24.09889   0.09889   0.00000    2   0.00421  -0.00295

     total energy       -3090.29929001

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750699
 *******************************************************************************

     rms-error for type  1:  V =  1.4794D-02     B =  2.4540D-04
     rms-error for type  2:  V =  6.5940D-03     B =  1.0457D-03
     rms-error for type  3:  V =  1.6547D-02     B =  1.8361D-03
     rms-error for type  4:  V =  5.1962D-03     B =  1.4882D-02
     rms-error for type  5:  V =  9.4562D-03     B =  4.8120D-04
     rms-error for type  6:  V =  2.6094D-03     B =  9.0748D-04
     rms-error for type  7:  V =  7.8777D-03     B =  1.7781D-03
     rms-error for type  8:  V =  8.5951D-03     B =  1.1739D-02
     iter.  18     average:  V =  1.6547D-02     B =  1.4882D-02

     execution time for last iteration        11.780 sec


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


 *******************************************************************************
  18 ERR 0.165E-01 0.149E-01 EF  0.69846 -0.00015 D  32.776 M   0.0875  -0.0019
     ETOT      -3090.29929001    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391438     2     2    core     -
          Al     1  13   2  s  1/2      -6.752352     2     4    core     -
          Al     1  13   2  p  1/2      -3.995655
          Al     1  13   2  p  3/2      -3.963323     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631344     2     2    core     -
          Ti     2  22   2  s  1/2     -38.141867     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697758
          Ti     2  22   2  p  3/2     -31.274754     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376681     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692367
          Ti     2  22   3  p  3/2      -1.644221     6    18    core     -

          V      3  23   1  s  1/2    -392.038693     2     2    core     -
          V      3  23   2  s  1/2     -42.993909     2     4    core     -
          V      3  23   2  p  1/2     -36.118310
          V      3  23   2  p  3/2     -35.598014     6    10    core     -
          V      3  23   3  s  1/2      -3.938806     2    12    core     -
          V      3  23   3  p  1/2      -2.082348
          V      3  23   3  p  3/2      -2.020879     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208624     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054086     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742307
          Cr     4  24   2  p  3/2     -40.108714     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492057     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461619
          Cr     4  24   3  p  3/2      -2.384884     6    18    core     -

          Al     5  13   1  s  1/2    -109.403780     2     2    core     -
          Al     5  13   2  s  1/2      -6.761487     2     4    core     -
          Al     5  13   2  p  1/2      -4.004895
          Al     5  13   2  p  3/2      -3.972546     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644290     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156010     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711768
          Ti     6  22   2  p  3/2     -31.288771     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387514     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702312
          Ti     6  22   3  p  3/2      -1.654078     6    18    core     -

          V      7  23   1  s  1/2    -392.051232     2     2    core     -
          V      7  23   2  s  1/2     -43.006812     2     4    core     -
          V      7  23   2  p  1/2     -36.131164
          V      7  23   2  p  3/2     -35.610871     6    10    core     -
          V      7  23   3  s  1/2      -3.949563     2    12    core     -
          V      7  23   3  p  1/2      -2.092495
          V      7  23   3  p  3/2      -2.030955     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216749     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061684     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749946
          Cr     8  24   2  p  3/2     -40.116349     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498874     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468105
          Cr     8  24   3  p  3/2      -2.391328     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39147690      -345271.850    -0.997
   1   1s1/2  1/2  -1   2    -109.39139848       345271.984     0.997
                                                      0.135    -0.000

   1   2s1/2 -1/2  -1  12      -6.75239901       -23341.299    -1.000
   1   2s1/2  1/2  -1   3      -6.75230543        23341.290     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96337934        -3544.872    -1.000
   1   2p3/2 -1/2  -2   4      -3.96334141        -1185.114    -0.330
   1   2p1/2 -1/2   1   5      -3.99563610        -6003.396     0.330
   1   2p3/2  1/2  -2   3      -3.96330357         1178.173     0.336
   1   2p1/2  1/2   1   3      -3.99567392         6010.323    -0.336
   1   2p3/2  3/2  -2   3      -3.96326582         3544.886     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.126
                                      (S)             0.125
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63135009     -1761355.085    -0.992
   2   1s1/2  1/2  -1   2    -355.63133880      1761355.063     0.992
                                                     -0.022    -0.000

   2   2s1/2 -1/2  -1   8     -38.14203489      -154130.103    -0.999
   2   2s1/2  1/2  -1   3     -38.14169819       154131.884     0.999
                                                      1.781    -0.000

   2   2p3/2 -3/2  -2  10     -31.27488799       -25846.487    -0.998
   2   2p3/2 -1/2  -2   3     -31.27479857        -8620.126    -0.332
   2   2p1/2 -1/2   1   5     -31.69771373       -45063.966     0.331
   2   2p3/2  1/2  -2   3     -31.27470919         8610.976     0.333
   2   2p1/2  1/2   1   3     -31.69780141        45072.807    -0.332
   2   2p3/2  3/2  -2   3     -31.27461985        25846.792     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37717423       -21232.613    -1.000
   2   3s1/2  1/2  -1   3      -3.37618849        21232.435     1.000
                                                     -0.178     0.000

   2   3p3/2 -3/2  -2  14      -1.64471038        -2968.897    -1.000
   2   3p3/2 -1/2  -2   4      -1.64437981        -1007.063    -0.315
   2   3p1/2 -1/2   1   5      -1.69220828        -5173.948     0.315
   2   3p3/2  1/2  -2   3      -1.64405375          973.186     0.351
   2   3p1/2  1/2   1   3      -1.69253470         5207.866    -0.351
   2   3p3/2  3/2  -2   3      -1.64373202         2968.848     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.569
                                      (S)             1.581
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000761

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03870520     -2023732.873    -0.991
   3   1s1/2  1/2  -1   2    -392.03868142      2023732.997     0.991
                                                      0.124    -0.000

   3   2s1/2 -1/2  -1   7     -42.99439955      -180156.248    -0.998
   3   2s1/2  1/2  -1   3     -42.99341758       180161.539     0.998
                                                      5.291    -0.000

   3   2p3/2 -3/2  -2   9     -35.59840357       -30275.830    -0.998
   3   2p3/2 -1/2  -2   3     -35.59814375       -10104.779    -0.331
   3   2p1/2 -1/2   1   5     -36.11818277       -53001.553     0.330
   3   2p3/2  1/2  -2   3     -35.59788418        10079.462     0.334
   3   2p1/2  1/2   1   3     -36.11843711        53025.962    -0.333
   3   2p3/2  3/2  -2   3     -35.59762486        30276.726     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94008490       -25397.677    -1.000
   3   3s1/2  1/2  -1   3      -3.93752775        25396.167     1.000
                                                     -1.511     0.000

   3   3p3/2 -3/2  -2  14      -2.02213445        -3601.409    -1.000
   3   3p3/2 -1/2  -2   4      -2.02127437        -1244.237    -0.296
   3   3p1/2 -1/2   1   5      -2.08195183        -6281.564     0.296
   3   3p3/2  1/2  -2   4      -2.02043806         1161.507     0.369
   3   3p1/2  1/2   1   4      -2.08279035         6364.631    -0.369
   3   3p3/2  3/2  -2   3      -2.01962365         3601.062     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.883
                                      (S)             3.904
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000775

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20861671     -2312159.948    -0.990
   4   1s1/2  1/2  -1   2    -430.20863164      2312158.597     0.990
                                                     -1.351     0.000

   4   2s1/2 -1/2  -1   7     -48.04993826      -209132.596    -0.998
   4   2s1/2  1/2  -1   3     -48.05823391       209086.197     0.998
                                                    -46.399     0.000

   4   2p3/2 -3/2  -2   9     -40.10546934       -35190.467    -0.998
   4   2p3/2 -1/2  -2   4     -40.10761824       -11629.644    -0.342
   4   2p1/2 -1/2   1   5     -40.74337904       -61978.350     0.341
   4   2p3/2  1/2  -2   3     -40.10978141        11831.089     0.324
   4   2p1/2  1/2   1   3     -40.74126404        61784.857    -0.323
   4   2p3/2  3/2  -2   3     -40.11195916        35182.633     0.998
                                                      0.118     0.000

   4   3s1/2 -1/2  -1  11      -4.48231729       -29935.906    -1.000
   4   3s1/2  1/2  -1   3      -4.50179795        29956.253     1.000
                                                     20.347    -0.000

   4   3p3/2 -3/2  -2  14      -2.37542277        -4283.418    -1.000
   4   3p3/2 -1/2  -2   4      -2.38077945        -1228.286    -0.524
   4   3p1/2 -1/2   1   5      -2.46573924        -7767.179     0.524
   4   3p3/2  1/2  -2   4      -2.38692138         1836.526     0.091
   4   3p1/2  1/2   1   4      -2.45956801         7154.347    -0.091
   4   3p3/2  3/2  -2   3      -2.39434638         4288.015     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -27.280
                                      (S)           -27.403
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002063

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40381812      -345273.727    -0.997
   5   1s1/2  1/2  -1   2    -109.40374223       345273.847     0.997
                                                      0.119    -0.000

   5   2s1/2 -1/2  -1  12      -6.76153218       -23348.178    -1.000
   5   2s1/2  1/2  -1   3      -6.76144265        23348.167     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.97260026        -3546.517    -1.000
   5   2p3/2 -1/2  -2   4      -3.97256409        -1185.500    -0.330
   5   2p1/2 -1/2   1   5      -4.00487664        -6006.315     0.330
   5   2p3/2  1/2  -2   3      -3.97252800         1178.880     0.336
   5   2p1/2  1/2   1   3      -4.00491272         6012.922    -0.336
   5   2p3/2  3/2  -2   3      -3.97249200         3546.530     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.108
                                      (S)             0.107
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64429692     -1761354.049    -0.992
   6   1s1/2  1/2  -1   2    -355.64428401      1761354.061     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15622725      -154129.088    -0.999
   6   2s1/2  1/2  -1   3     -38.15579198       154131.400     0.999
                                                      2.312    -0.000

   6   2p3/2 -3/2  -2  10     -31.28894465       -25846.110    -0.998
   6   2p3/2 -1/2  -2   3     -31.28882884        -8621.367    -0.332
   6   2p1/2 -1/2   1   5     -31.71171135       -45062.066     0.331
   6   2p3/2  1/2  -2   3     -31.28871310         8609.519     0.333
   6   2p1/2  1/2   1   3     -31.71182490        45073.516    -0.333
   6   2p3/2  3/2  -2   3     -31.28859742        25846.504     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38815291       -21251.354    -1.000
   6   3s1/2  1/2  -1   3      -3.38687496        21251.119     1.000
                                                     -0.235     0.000

   6   3p3/2 -3/2  -2  14      -1.65471255        -2973.207    -1.000
   6   3p3/2 -1/2  -2   4      -1.65428225        -1013.852    -0.310
   6   3p1/2 -1/2   1   5      -1.70210818        -5175.922     0.309
   6   3p3/2  1/2  -2   4      -1.65385956          969.942     0.356
   6   3p1/2  1/2   1   4      -1.70253134         5219.885    -0.356
   6   3p3/2  3/2  -2   3      -1.65344409         2973.142     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.074
                                      (S)             2.089
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000916

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05124390     -2023732.956    -0.991
   7   1s1/2  1/2  -1   2    -392.05121957      2023733.117     0.991
                                                      0.161    -0.000

   7   2s1/2 -1/2  -1   7     -43.00739327      -180155.678    -0.998
   7   2s1/2  1/2  -1   3     -43.00623026       180161.963     0.998
                                                      6.285    -0.000

   7   2p3/2 -3/2  -2   9     -35.61133151       -30275.650    -0.998
   7   2p3/2 -1/2  -2   3     -35.61102400       -10107.079    -0.331
   7   2p1/2 -1/2   1   5     -36.13101406       -52999.131     0.330
   7   2p3/2  1/2  -2   3     -35.61071684        10077.120     0.334
   7   2p1/2  1/2   1   3     -36.13131500        53028.011    -0.333
   7   2p3/2  3/2  -2   3     -35.61041003        30276.714     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.95107400       -25411.965    -1.000
   7   3s1/2  1/2  -1   3      -3.94805145        25410.124     1.000
                                                     -1.840     0.000

   7   3p3/2 -3/2  -2  14      -2.03243786        -3604.889    -1.000
   7   3p3/2 -1/2  -2   4      -2.03141698        -1253.846    -0.289
   7   3p1/2 -1/2   1   5      -2.09203185        -6278.913     0.289
   7   3p3/2  1/2  -2   4      -2.03042945         1156.124     0.375
   7   3p1/2  1/2   1   4      -2.09302207         6377.050    -0.375
   7   3p3/2  3/2  -2   3      -2.02947221         3604.464     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.582
                                      (S)             4.606
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000820

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21673359     -2312161.645    -0.990
   8   1s1/2  1/2  -1   2    -430.21676502      2312159.970     0.990
                                                     -1.676     0.000

   8   2s1/2 -1/2  -1   7     -48.05660189      -209138.437    -0.998
   8   2s1/2  1/2  -1   3     -48.06676623       209081.719     0.998
                                                    -56.718     0.000

   8   2p3/2 -3/2  -2   9     -40.11237119       -35191.516    -0.998
   8   2p3/2 -1/2  -2   4     -40.11500187       -11607.695    -0.344
   8   2p1/2 -1/2   1   5     -40.75126448       -61999.787     0.343
   8   2p3/2  1/2  -2   3     -40.11765395        11854.683     0.322
   8   2p1/2  1/2   1   3     -40.74867128        61762.521    -0.321
   8   2p3/2  3/2  -2   3     -40.12032799        35181.939     0.998
                                                      0.145     0.000

   8   3s1/2 -1/2  -1  11      -4.48694324       -29940.842    -1.000
   8   3s1/2  1/2  -1   3      -4.51080593        29965.476     1.000
                                                     24.633    -0.000

   8   3p3/2 -3/2  -2  14      -2.37973282        -4284.844    -1.000
   8   3p3/2 -1/2  -2   4      -2.38606656        -1206.434    -0.559
   8   3p1/2 -1/2   1   5      -2.47338511        -7793.375     0.559
   8   3p3/2  1/2  -2   4      -2.39349688         1958.552     0.032
   8   3p1/2  1/2   1   4      -2.46591934         7035.698    -0.032
   8   3p3/2  3/2  -2   3      -2.40292409         4290.407     1.000
                                                      0.004    -0.000

  ---------------------------------------------------------
                                                    -33.611
                                      (S)           -33.761
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002261


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318498863
                  INT       -0.0318498863     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003455859
                  INT       -0.0003455859     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000047484
                  INT        0.0000047484     RAT   1.0000000000
 IT   2  charge   DNS       -0.0338186862
                  INT       -0.0338186862     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007433714
                  INT       -0.0007433714     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001782201
                  INT       -0.0001782201     RAT   1.0000000000
 IT   3  charge   DNS       -0.0108111507
                  INT       -0.0108111507     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026103749
                  INT       -0.0026103749     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000639269
                  INT       -0.0000639269     RAT   1.0000000000
 IT   4  charge   DNS        0.0082099792
                  INT        0.0082099792     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000197226
                  INT       -0.0000197226     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000347683
                  INT        0.0000347683     RAT   1.0000000000
 IT   5  charge   DNS       -0.0324019138
                  INT       -0.0324019138     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002457804
                  INT       -0.0002457804     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000058482
                  INT       -0.0000058482     RAT   1.0000000000
 IT   6  charge   DNS       -0.0456630132
                  INT       -0.0456630132     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015602665
                  INT       -0.0015602665     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000935610
                  INT       -0.0000935610     RAT   1.0000000000
 IT   7  charge   DNS       -0.0333139158
                  INT       -0.0333139158     RAT   1.0000000000
 IT   7  spin     DNS       -0.0032362964
                  INT       -0.0032362964     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000353413
                  INT       -0.0000353413     RAT   1.0000000000
 IT   8  charge   DNS       -0.0137769426
                  INT       -0.0137769426     RAT   1.0000000000
 IT   8  spin     DNS        0.0035574035
                  INT        0.0035574035     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002408181
                  INT       -0.0002408181     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0035457492
 <SCF>:     TOTDOSEF    32.7800488357  TOTDOSEFX   32.7800488357

 <CHRDNS>:  TOTNOS       9.0035457492  DQ           0.0035457492
 <CHRDNS>:  TOTDOS      32.7800488357  TOTDOSX     32.7800488357


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00354575 els.
 E_F CORRECTION     -0.00010817
 NEW FERMI ENERGY    0.69835125


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1651   1.0504    0.0014  -0.0013  -0.00000  0.00000    -3.41 s      0.13
  p    1.7051   1.5375   -0.0285  -0.0051   0.00103  0.00001     0.03 ns     0.00
  d    1.6655   0.3311   -0.0079   0.0011  -0.00416 -0.00006    -0.01 cor    0.13
  f    0.3823   0.0600   -0.0063   0.0004  -0.00099  0.00001   -0.01
 sum   3.9181   2.9790   -0.0412  -0.0048  -0.00412 -0.00005    -3.40 v+c   -3.27
 E_band         1.28557355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2047   0.5623   -0.0016  -0.0014   0.00000  0.00000    -6.80 s      1.58
  p    2.7843   0.6734   -0.1151  -0.0005   0.00137 -0.00005    -0.05 ns    -0.01
  d   16.2563   2.6001   -0.3695  -0.0182   0.02211 -0.00075    -0.10 cor    1.57
  f    0.4018   0.0668   -0.0066   0.0004  -0.00093  0.00001   -0.01
 sum  19.6472   3.9026   -0.4928  -0.0197   0.02255 -0.00078    -6.96 v+c   -5.40
 E_band         2.20362885 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1999   0.6045   -0.0011  -0.0017   0.00000  0.00000    -8.45 s      3.90
  p    2.6243   0.7381   -0.1049  -0.0017   0.00149 -0.00003    -0.02 ns    -0.02
  d   18.5943   3.5896   -0.2338  -0.0463   0.02904  0.00008     0.17 cor    3.88
  f    0.3864   0.0635   -0.0064   0.0004  -0.00091  0.00001   -0.01
 sum  21.8048   4.9958   -0.3462  -0.0493   0.02961  0.00006    -8.30 v+c   -4.42
 E_band         2.85316703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.6368   -0.0018   0.0015   0.00000 -0.00000    10.32 s    -27.40
  p    2.5728   0.7777   -0.1112   0.0031   0.00171 -0.00007    -0.11 ns     0.12
  d   18.6640   4.6011   -0.9880   0.1929   0.11479 -0.00217    -1.61 cor  -27.28
  f    0.3719   0.0607   -0.0055   0.0005  -0.00086  0.00001   -0.01
 sum  21.8090   6.0763   -1.1064   0.1980   0.11564 -0.00223     8.59 v+c  -18.69
 E_band         3.49284113 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2299   1.0437    0.0030  -0.0012  -0.00000  0.00000    -3.41 s      0.11
  p    1.6578   1.5401   -0.0241  -0.0047   0.00076  0.00001     0.02 ns     0.00
  d    1.9470   0.3577   -0.0361   0.0013  -0.00491 -0.00010    -0.01 cor    0.11
  f    0.3711   0.0617   -0.0104   0.0004  -0.00107  0.00000   -0.01
 sum   4.2058   3.0032   -0.0676  -0.0042  -0.00522 -0.00009    -3.40 v+c   -3.30
 E_band         1.27298179 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2343   0.5553   -0.0008  -0.0013   0.00000  0.00000    -6.26 s      2.09
  p    2.4229   0.7099   -0.0909  -0.0010   0.00111 -0.00002    -0.02 ns    -0.02
  d   13.3660   2.5931   -0.2611  -0.0221   0.01377 -0.00046    -0.04 cor    2.07
  f    0.4031   0.0680   -0.0112   0.0004  -0.00112  0.00000   -0.01
 sum  16.4264   3.9263   -0.3640  -0.0239   0.01377 -0.00048    -6.32 v+c   -4.24
 E_band         2.17343961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2342   0.5964   -0.0004  -0.0016   0.00000  0.00000    -8.05 s      4.61
  p    2.3079   0.7703   -0.0822  -0.0019   0.00111 -0.00001     0.01 ns    -0.02
  d   17.8397   3.5865   -0.1496  -0.0522   0.01357  0.00022     0.23 cor    4.58
  f    0.3869   0.0649   -0.0108   0.0004  -0.00108  0.00000   -0.01
 sum  20.7687   5.0180   -0.2429  -0.0553   0.01360  0.00020    -7.82 v+c   -3.23
 E_band         2.81865541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2385   0.6263   -0.0010   0.0023  -0.00000 -0.00000    14.44 s    -33.76
  p    2.2848   0.8045   -0.0892   0.0039   0.00131 -0.00006    -0.11 ns     0.15
  d   21.0913   4.6063   -0.2431   0.2767   0.13492 -0.00376    -2.59 cor  -33.61
  f    0.3716   0.0620   -0.0097   0.0005  -0.00102  0.00001   -0.01
 sum  23.9862   6.0991   -0.3429   0.2835   0.13520 -0.00381    11.74 v+c  -21.87
 E_band         3.46662649 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7800   9.0000             0.0796           -0.00174
 E_band         4.88983503 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978999181450702     
 <SCF>:   QEL    21.902617005939209     
 <SCF>:   QEL    22.995754977456599     
 <SCF>:   QEL    24.076278028606577     
 <SCF>:   QEL    13.003213580744866     
 <SCF>:   QEL    21.926292798497418     
 <SCF>:   QEL    23.018038912808340     
 <SCF>:   QEL    24.099103166371911     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97900  -0.02100   0.00000    1  -0.00409   0.00287
       2   721  22  21.90262  -0.09738   0.00000    1  -0.00409   0.00287
       3   721  23  22.99575  -0.00425  -0.00000    1  -0.00409   0.00287
       4   721  24  24.07628   0.07628  -0.00000    1  -0.00409   0.00287
       5   721  13  13.00321   0.00321   0.00000    2   0.00409  -0.00287
       6   721  22  21.92629  -0.07371  -0.00000    2   0.00409  -0.00287
       7   721  23  23.01804   0.01804  -0.00000    2   0.00409  -0.00287
       8   721  24  24.09910   0.09910   0.00000    2   0.00409  -0.00287

     total energy       -3090.29931378

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750692
 *******************************************************************************

     rms-error for type  1:  V =  9.2020D-03     B =  3.2549D-04
     rms-error for type  2:  V =  7.4928D-03     B =  8.3164D-04
     rms-error for type  3:  V =  1.2597D-02     B =  1.3894D-03
     rms-error for type  4:  V =  3.1022D-03     B =  1.3127D-02
     rms-error for type  5:  V =  5.8485D-03     B =  5.2514D-04
     rms-error for type  6:  V =  4.1720D-03     B =  6.2894D-04
     rms-error for type  7:  V =  5.8470D-03     B =  1.1930D-03
     rms-error for type  8:  V =  1.0881D-02     B =  1.0266D-02
     iter.  19     average:  V =  1.2597D-02     B =  1.3127D-02

     execution time for last iteration        11.782 sec


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


 *******************************************************************************
  19 ERR 0.126E-01 0.131E-01 EF  0.69835 -0.00011 D  32.780 M   0.0796  -0.0017
     ETOT      -3090.29931378    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391446     2     2    core     -
          Al     1  13   2  s  1/2      -6.753322     2     4    core     -
          Al     1  13   2  p  1/2      -3.996520
          Al     1  13   2  p  3/2      -3.964189     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629649     2     2    core     -
          Ti     2  22   2  s  1/2     -38.141025     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696803
          Ti     2  22   2  p  3/2     -31.273806     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376714     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692413
          Ti     2  22   3  p  3/2      -1.644271     6    18    core     -

          V      3  23   1  s  1/2    -392.036651     2     2    core     -
          V      3  23   2  s  1/2     -42.992764     2     4    core     -
          V      3  23   2  p  1/2     -36.117038
          V      3  23   2  p  3/2     -35.596752     6    10    core     -
          V      3  23   3  s  1/2      -3.938788     2    12    core     -
          V      3  23   3  p  1/2      -2.082355
          V      3  23   3  p  3/2      -2.020893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205278     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052041     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740074
          Cr     4  24   2  p  3/2     -40.106496     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492078     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461665
          Cr     4  24   3  p  3/2      -2.384942     6    18    core     -

          Al     5  13   1  s  1/2    -109.404139     2     2    core     -
          Al     5  13   2  s  1/2      -6.762706     2     4    core     -
          Al     5  13   2  p  1/2      -4.006014
          Al     5  13   2  p  3/2      -3.973667     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642865     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155362     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711016
          Ti     6  22   2  p  3/2     -31.288026     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387596     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702397
          Ti     6  22   3  p  3/2      -1.654166     6    18    core     -

          V      7  23   1  s  1/2    -392.049552     2     2    core     -
          V      7  23   2  s  1/2     -43.005928     2     4    core     -
          V      7  23   2  p  1/2     -36.130168
          V      7  23   2  p  3/2     -35.609883     6    10    core     -
          V      7  23   3  s  1/2      -3.949600     2    12    core     -
          V      7  23   3  p  1/2      -2.092547
          V      7  23   3  p  3/2      -2.031012     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213757     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059900     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747988
          Cr     8  24   2  p  3/2     -40.114405     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498943     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468189
          Cr     8  24   3  p  3/2      -2.391423     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39148456      -345271.721    -0.997
   1   1s1/2  1/2  -1   2    -109.39140736       345271.855     0.997
                                                      0.134    -0.000

   1   2s1/2 -1/2  -1  12      -6.75336850       -23340.682    -1.000
   1   2s1/2  1/2  -1   3      -6.75327640        23340.674     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96424527        -3544.711    -1.000
   1   2p3/2 -1/2  -2   4      -3.96420790        -1185.009    -0.330
   1   2p1/2 -1/2   1   5      -3.99650141        -6003.174     0.330
   1   2p3/2  1/2  -2   3      -3.96417062         1178.170     0.336
   1   2p1/2  1/2   1   3      -3.99653868         6009.999    -0.336
   1   2p3/2  3/2  -2   3      -3.96413342         3544.726     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.126
                                      (S)             0.126
  *********************************************************


          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    -355.62965474     -1761354.282    -0.992
   2   1s1/2  1/2  -1   2    -355.62964369      1761354.264     0.992
                                                     -0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.14120040      -154128.286    -0.999
   2   2s1/2  1/2  -1   3     -38.14085044       154130.142     0.999
                                                      1.856    -0.000

   2   2p3/2 -3/2  -2  10     -31.27394579       -25846.074    -0.998
   2   2p3/2 -1/2  -2   3     -31.27385288        -8620.169    -0.332
   2   2p1/2 -1/2   1   5     -31.69675717       -45063.089     0.331
   2   2p3/2  1/2  -2   3     -31.27376001         8610.662     0.333
   2   2p1/2  1/2   1   3     -31.69684827        45072.275    -0.333
   2   2p3/2  3/2  -2   3     -31.27366717        25846.391     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37722721       -21231.363    -1.000
   2   3s1/2  1/2  -1   3      -3.37620150        21231.178     1.000
                                                     -0.185     0.000

   2   3p3/2 -3/2  -2  14      -1.64477967        -2968.673    -1.000
   2   3p3/2 -1/2  -2   4      -1.64443548        -1007.718    -0.314
   2   3p1/2 -1/2   1   5      -1.69224764        -5172.823     0.314
   2   3p3/2  1/2  -2   3      -1.64409619          972.464     0.352
   2   3p1/2  1/2   1   3      -1.69258731         5208.119    -0.352
   2   3p3/2  3/2  -2   3      -1.64376157         2968.623     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.640
                                      (S)             1.652
  *********************************************************


          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    -392.03666303     -2023732.039    -0.991
   3   1s1/2  1/2  -1   2    -392.03663976      2023732.171     0.991
                                                      0.132    -0.000

   3   2s1/2 -1/2  -1   7     -42.99328226      -180154.000    -0.998
   3   2s1/2  1/2  -1   3     -42.99224497       180159.601     0.998
                                                      5.601    -0.000

   3   2p3/2 -3/2  -2   9     -35.59716275       -30275.338    -0.998
   3   2p3/2 -1/2  -2   3     -35.59688847       -10105.331    -0.331
   3   2p1/2 -1/2   1   5     -36.11690441       -53000.065     0.330
   3   2p3/2  1/2  -2   3     -35.59661446        10078.606     0.334
   3   2p1/2  1/2   1   3     -36.11717287        53025.829    -0.333
   3   2p3/2  3/2  -2   3     -35.59634074        30276.287     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94013849       -25395.653    -1.000
   3   3s1/2  1/2  -1   3      -3.93743817        25394.039     1.000
                                                     -1.614     0.000

   3   3p3/2 -3/2  -2  14      -2.02221792        -3601.029    -1.000
   3   3p3/2 -1/2  -2   4      -2.02130853        -1246.697    -0.294
   3   3p1/2 -1/2   1   5      -2.08193772        -6278.274     0.294
   3   3p3/2  1/2  -2   4      -2.02042570         1159.350     0.371
   3   3p1/2  1/2   1   4      -2.08282291         6365.982    -0.371
   3   3p3/2  3/2  -2   3      -2.01956722         3600.658     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.096
                                      (S)             4.119
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000816

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20527402     -2312158.328    -0.990
   4   1s1/2  1/2  -1   2    -430.20528210      2312157.093     0.990
                                                     -1.235     0.000

   4   2s1/2 -1/2  -1   7     -48.04820162      -209127.370    -0.998
   4   2s1/2  1/2  -1   3     -48.05588031       209084.364     0.998
                                                    -43.006     0.000

   4   2p3/2 -3/2  -2   9     -40.10349392       -35189.441    -0.998
   4   2p3/2 -1/2  -2   4     -40.10548318       -11636.710    -0.341
   4   2p1/2 -1/2   1   5     -40.74106526       -61970.046     0.340
   4   2p3/2  1/2  -2   3     -40.10748467        11823.094     0.324
   4   2p1/2  1/2   1   3     -40.73910843        61791.031    -0.323
   4   2p3/2  3/2  -2   3     -40.10949862        35182.180     0.998
                                                      0.110     0.000

   4   3s1/2 -1/2  -1  11      -4.48307390       -29932.798    -1.000
   4   3s1/2  1/2  -1   3      -4.50108173        29951.871     1.000
                                                     19.073    -0.000

   4   3p3/2 -3/2  -2  14      -2.37620009        -4282.883    -1.000
   4   3p3/2 -1/2  -2   4      -2.38121030        -1237.242    -0.512
   4   3p1/2 -1/2   1   5      -2.46541125        -7756.644     0.511
   4   3p3/2  1/2  -2   4      -2.38690714         1797.635     0.111
   4   3p1/2  1/2   1   4      -2.45968696         7191.947    -0.110
   4   3p3/2  3/2  -2   3      -2.39368543         4287.191     1.000
                                                      0.004    -0.000

  ---------------------------------------------------------
                                                    -25.055
                                      (S)           -25.168
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001897

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40417587      -345273.671    -0.997
   5   1s1/2  1/2  -1   2    -109.40410158       345273.789     0.997
                                                      0.118    -0.000

   5   2s1/2 -1/2  -1  12      -6.76275011       -23347.693    -1.000
   5   2s1/2  1/2  -1   3      -6.76266240        23347.682     1.000
                                                     -0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97372001        -3546.389    -1.000
   5   2p3/2 -1/2  -2   4      -3.97368453        -1185.393    -0.330
   5   2p1/2 -1/2   1   5      -4.00599637        -6006.160     0.330
   5   2p3/2  1/2  -2   3      -3.97364914         1178.901     0.336
   5   2p1/2  1/2   1   3      -4.00603175         6012.639    -0.336
   5   2p3/2  3/2  -2   3      -3.97361382         3546.402     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.108
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64287151     -1761353.355    -0.992
   6   1s1/2  1/2  -1   2    -355.64285906      1761353.370     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15558453      -154127.485    -0.999
   6   2s1/2  1/2  -1   3     -38.15513900       154129.857     0.999
                                                      2.372    -0.000

   6   2p3/2 -3/2  -2  10     -31.28820372       -25845.739    -0.998
   6   2p3/2 -1/2  -2   3     -31.28808524        -8621.382    -0.332
   6   2p1/2 -1/2   1   5     -31.71095844       -45061.301     0.331
   6   2p3/2  1/2  -2   3     -31.28796683         8609.260     0.334
   6   2p1/2  1/2   1   3     -31.71107460        45073.014    -0.333
   6   2p3/2  3/2  -2   3     -31.28784848        25846.144     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.38825031       -21250.436    -1.000
   6   3s1/2  1/2  -1   3      -3.38694136        21250.194     1.000
                                                     -0.242     0.000

   6   3p3/2 -3/2  -2  14      -1.65481551        -2973.055    -1.000
   6   3p3/2 -1/2  -2   4      -1.65437456        -1014.376    -0.309
   6   3p1/2 -1/2   1   5      -1.70218836        -5175.076     0.309
   6   3p3/2  1/2  -2   4      -1.65394160          969.399     0.357
   6   3p1/2  1/2   1   4      -1.70262180         5220.108    -0.357
   6   3p3/2  3/2  -2   3      -1.65351622         2972.990     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.128
                                      (S)             2.144
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000942

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04956402     -2023732.252    -0.991
   7   1s1/2  1/2  -1   2    -392.04954044      2023732.420     0.991
                                                      0.169    -0.000

   7   2s1/2 -1/2  -1   7     -43.00653696      -180153.728    -0.998
   7   2s1/2  1/2  -1   3     -43.00531909       180160.323     0.998
                                                      6.594    -0.000

   7   2p3/2 -3/2  -2   9     -35.61036491       -30275.218    -0.998
   7   2p3/2 -1/2  -2   3     -35.61004308       -10107.643    -0.331
   7   2p1/2 -1/2   1   5     -36.13001133       -52997.752     0.330
   7   2p3/2  1/2  -2   3     -35.60972163        10076.292     0.334
   7   2p1/2  1/2   1   3     -36.13032624        53027.972    -0.333
   7   2p3/2  3/2  -2   3     -35.60940058        30276.334     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95118243       -25410.429    -1.000
   7   3s1/2  1/2  -1   3      -3.94801837        25408.481     1.000
                                                     -1.948     0.000

   7   3p3/2 -3/2  -2  14      -2.03256359        -3604.612    -1.000
   7   3p3/2 -1/2  -2   4      -2.03149355        -1256.357    -0.287
   7   3p1/2 -1/2   1   5      -2.09206342        -6275.784     0.287
   7   3p3/2  1/2  -2   4      -2.03046014         1154.073     0.377
   7   3p1/2  1/2   1   4      -2.09309969         6378.508    -0.377
   7   3p3/2  3/2  -2   3      -2.02945982         3604.162     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.790
                                      (S)             4.815
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000857

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21374472     -2312160.158    -0.990
   8   1s1/2  1/2  -1   2    -430.21377023      2312158.570     0.990
                                                     -1.587     0.000

   8   2s1/2 -1/2  -1   7     -48.05504245      -209133.983    -0.998
   8   2s1/2  1/2  -1   3     -48.06475784       209079.721     0.998
                                                    -54.262     0.000

   8   2p3/2 -3/2  -2   9     -40.11060401       -35190.628    -0.998
   8   2p3/2 -1/2  -2   4     -40.11311874       -11612.757    -0.343
   8   2p1/2 -1/2   1   5     -40.74924757       -61993.527     0.342
   8   2p3/2  1/2  -2   3     -40.11565302        11848.771     0.322
   8   2p1/2  1/2   1   3     -40.74676962        61766.813    -0.321
   8   2p3/2  3/2  -2   3     -40.11820734        35181.466     0.998
                                                      0.139     0.000

   8   3s1/2 -1/2  -1  11      -4.48755066       -29938.075    -1.000
   8   3s1/2  1/2  -1   3      -4.51033639        29961.841     1.000
                                                     23.765    -0.000

   8   3p3/2 -3/2  -2  14      -2.38035458        -4284.377    -1.000
   8   3p3/2 -1/2  -2   4      -2.38645395        -1211.169    -0.551
   8   3p1/2 -1/2   1   5      -2.47317653        -7787.344     0.550
   8   3p3/2  1/2  -2   4      -2.39357092         1927.485     0.047
   8   3p1/2  1/2   1   4      -2.46602538         7065.665    -0.047
   8   3p3/2  3/2  -2   3      -2.40249227         4289.743     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -31.942
                                      (S)           -32.084
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002153


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318422535
                  INT       -0.0318422535     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003221176
                  INT       -0.0003221176     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000042361
                  INT        0.0000042361     RAT   1.0000000000
 IT   2  charge   DNS       -0.0338135879
                  INT       -0.0338135879     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007506434
                  INT       -0.0007506434     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001654435
                  INT       -0.0001654435     RAT   1.0000000000
 IT   3  charge   DNS       -0.0107931287
                  INT       -0.0107931287     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025665429
                  INT       -0.0025665429     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000542045
                  INT       -0.0000542045     RAT   1.0000000000
 IT   4  charge   DNS        0.0082986785
                  INT        0.0082986785     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001036716
                  INT       -0.0001036716     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000342151
                  INT        0.0000342151     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323977052
                  INT       -0.0323977052     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002318901
                  INT       -0.0002318901     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000057259
                  INT       -0.0000057259     RAT   1.0000000000
 IT   6  charge   DNS       -0.0456432912
                  INT       -0.0456432912     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014874208
                  INT       -0.0014874208     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000853260
                  INT       -0.0000853260     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332954493
                  INT       -0.0332954493     RAT   1.0000000000
 IT   7  spin     DNS       -0.0030663800
                  INT       -0.0030663800     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000292748
                  INT       -0.0000292748     RAT   1.0000000000
 IT   8  charge   DNS       -0.0137396427
                  INT       -0.0137396427     RAT   1.0000000000
 IT   8  spin     DNS        0.0035308458
                  INT        0.0035308458     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002295803
                  INT       -0.0002295803     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0033309935
 <SCF>:     TOTDOSEF    32.7753816181  TOTDOSEFX   32.7753816181

 <CHRDNS>:  TOTNOS       9.0033309935  DQ           0.0033309935
 <CHRDNS>:  TOTDOS      32.7753816181  TOTDOSX     32.7753816181


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00333099 els.
 E_F CORRECTION     -0.00010163
 NEW FERMI ENERGY    0.69824962


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1652   1.0504    0.0014  -0.0012  -0.00000  0.00000    -3.16 s      0.13
  p    1.7062   1.5373   -0.0249  -0.0048   0.00098  0.00001     0.02 ns     0.00
  d    1.6650   0.3310   -0.0069   0.0010  -0.00392 -0.00006    -0.01 cor    0.13
  f    0.3822   0.0600   -0.0057   0.0004  -0.00094  0.00001   -0.01
 sum   3.9185   2.9788   -0.0361  -0.0046  -0.00389 -0.00005    -3.15 v+c   -3.02
 E_band         1.28526837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2048   0.5623   -0.0013  -0.0013   0.00000  0.00000    -6.45 s      1.65
  p    2.7854   0.6734   -0.1058  -0.0007   0.00130 -0.00004    -0.05 ns    -0.01
  d   16.2589   2.6001   -0.3511  -0.0180   0.02146 -0.00068    -0.09 cor    1.64
  f    0.4018   0.0668   -0.0060   0.0004  -0.00088  0.00001   -0.01
 sum  19.6508   3.9025   -0.4642  -0.0196   0.02188 -0.00072    -6.59 v+c   -4.95
 E_band         2.20321401 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1999   0.6046   -0.0008  -0.0016   0.00000  0.00000    -8.16 s      4.12
  p    2.6250   0.7381   -0.0959  -0.0018   0.00140 -0.00003    -0.01 ns    -0.02
  d   18.5930   3.5897   -0.2107  -0.0466   0.02675  0.00014     0.19 cor    4.10
  f    0.3864   0.0635   -0.0058   0.0004  -0.00087  0.00001   -0.01
 sum  21.8044   4.9959   -0.3133  -0.0496   0.02729  0.00012    -7.99 v+c   -3.89
 E_band         2.85275554 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.6368   -0.0015   0.0014   0.00000 -0.00000     9.36 s    -25.17
  p    2.5740   0.7775   -0.1017   0.0027   0.00161 -0.00006    -0.10 ns     0.11
  d   18.6543   4.6017   -0.9059   0.1774   0.10657 -0.00200    -1.48 cor  -25.06
  f    0.3719   0.0607   -0.0049   0.0005  -0.00082  0.00001   -0.01
 sum  21.8005   6.0767   -1.0140   0.1819   0.10736 -0.00205     7.77 v+c  -17.29
 E_band         3.49266639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2299   1.0439    0.0030  -0.0011  -0.00000  0.00000    -3.09 s      0.11
  p    1.6584   1.5402   -0.0209  -0.0044   0.00070  0.00001     0.02 ns     0.00
  d    1.9473   0.3576   -0.0337   0.0011  -0.00452 -0.00010    -0.01 cor    0.11
  f    0.3711   0.0617   -0.0096   0.0004  -0.00100  0.00000   -0.01
 sum   4.2066   3.0034   -0.0613  -0.0041  -0.00482 -0.00009    -3.09 v+c   -2.98
 E_band         1.27278492 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2343   0.5552   -0.0005  -0.0012   0.00000  0.00000    -5.91 s      2.14
  p    2.4235   0.7098   -0.0828  -0.0010   0.00104 -0.00002    -0.01 ns    -0.02
  d   13.3645   2.5931   -0.2334  -0.0214   0.01278 -0.00041    -0.03 cor    2.13
  f    0.4031   0.0680   -0.0103   0.0004  -0.00104  0.00000   -0.00
 sum  16.4254   3.9262   -0.3270  -0.0233   0.01278 -0.00043    -5.96 v+c   -3.83
 E_band         2.17304935 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5964   -0.0001  -0.0016   0.00000  0.00000    -7.76 s      4.82
  p    2.3084   0.7703   -0.0744  -0.0020   0.00103 -0.00001     0.01 ns    -0.02
  d   17.8345   3.5865   -0.1257  -0.0518   0.01200  0.00027     0.24 cor    4.79
  f    0.3869   0.0649   -0.0100   0.0003  -0.00101  0.00000   -0.00
 sum  20.7639   5.0181   -0.2102  -0.0550   0.01202  0.00026    -7.51 v+c   -2.72
 E_band         2.81819884 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2385   0.6262   -0.0007   0.0022  -0.00000 -0.00000    13.83 s    -32.08
  p    2.2856   0.8043   -0.0812   0.0037   0.00122 -0.00005    -0.10 ns     0.14
  d   21.0838   4.6064   -0.2202   0.2651   0.12893 -0.00359    -2.47 cor  -31.94
  f    0.3716   0.0620   -0.0089   0.0005  -0.00095  0.00000   -0.00
 sum  23.9796   6.0989   -0.3110   0.2714   0.12919 -0.00364    11.25 v+c  -20.69
 E_band         3.46615314 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7754   9.0000             0.0728           -0.00160
 E_band         4.88912276 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978769373412675     
 <SCF>:   QEL    21.902510945744641     
 <SCF>:   QEL    22.995942941175507     
 <SCF>:   QEL    24.076670879920218     
 <SCF>:   QEL    13.003431563483826     
 <SCF>:   QEL    21.926174617777388     
 <SCF>:   QEL    23.018072928621574     
 <SCF>:   QEL    24.098895552907560     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97877  -0.02123   0.00000    1  -0.00404   0.00283
       2   721  22  21.90251  -0.09749  -0.00000    1  -0.00404   0.00283
       3   721  23  22.99594  -0.00406   0.00000    1  -0.00404   0.00283
       4   721  24  24.07667   0.07667  -0.00000    1  -0.00404   0.00283
       5   721  13  13.00343   0.00343   0.00000    2   0.00404  -0.00283
       6   721  22  21.92617  -0.07383   0.00000    2   0.00404  -0.00283
       7   721  23  23.01807   0.01807  -0.00000    2   0.00404  -0.00283
       8   721  24  24.09890   0.09890  -0.00000    2   0.00404  -0.00283

     total energy       -3090.29933084

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750680
 *******************************************************************************

     rms-error for type  1:  V =  3.9008D-03     B =  4.1532D-04
     rms-error for type  2:  V =  7.2067D-03     B =  6.5467D-04
     rms-error for type  3:  V =  8.0556D-03     B =  1.0113D-03
     rms-error for type  4:  V =  7.3710D-03     B =  1.1680D-02
     rms-error for type  5:  V =  3.4794D-03     B =  5.6625D-04
     rms-error for type  6:  V =  3.9236D-03     B =  4.8696D-04
     rms-error for type  7:  V =  3.2702D-03     B =  7.2301D-04
     rms-error for type  8:  V =  7.6732D-03     B =  9.0640D-03
     iter.  20     average:  V =  8.0556D-03     B =  1.1680D-02

     execution time for last iteration        11.783 sec


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


 *******************************************************************************
  20 ERR 0.806E-02 0.117E-01 EF  0.69825 -0.00010 D  32.775 M   0.0728  -0.0016
     ETOT      -3090.29933084    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391575     2     2    core     -
          Al     1  13   2  s  1/2      -6.753779     2     4    core     -
          Al     1  13   2  p  1/2      -3.996938
          Al     1  13   2  p  3/2      -3.964607     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629183     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140821     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696563
          Ti     2  22   2  p  3/2     -31.273569     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376781     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692481
          Ti     2  22   3  p  3/2      -1.644340     6    18    core     -

          V      3  23   1  s  1/2    -392.036126     2     2    core     -
          V      3  23   2  s  1/2     -42.992494     2     4    core     -
          V      3  23   2  p  1/2     -36.116732
          V      3  23   2  p  3/2     -35.596448     6    10    core     -
          V      3  23   3  s  1/2      -3.938836     2    12    core     -
          V      3  23   3  p  1/2      -2.082407
          V      3  23   3  p  3/2      -2.020947     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204384     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051498     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739480
          Cr     4  24   2  p  3/2     -40.105905     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492139     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461730
          Cr     4  24   3  p  3/2      -2.385011     6    18    core     -

          Al     5  13   1  s  1/2    -109.404321     2     2    core     -
          Al     5  13   2  s  1/2      -6.763194     2     4    core     -
          Al     5  13   2  p  1/2      -4.006464
          Al     5  13   2  p  3/2      -3.974118     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642457     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155199     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710820
          Ti     6  22   2  p  3/2     -31.287832     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387668     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702469
          Ti     6  22   3  p  3/2      -1.654239     6    18    core     -

          V      7  23   1  s  1/2    -392.049105     2     2    core     -
          V      7  23   2  s  1/2     -43.005715     2     4    core     -
          V      7  23   2  p  1/2     -36.129922
          V      7  23   2  p  3/2     -35.609639     6    10    core     -
          V      7  23   3  s  1/2      -3.949660     2    12    core     -
          V      7  23   3  p  1/2      -2.092608
          V      7  23   3  p  3/2      -2.031075     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212930     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059408     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747447
          Cr     8  24   2  p  3/2     -40.113868     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499018     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468266
          Cr     8  24   3  p  3/2      -2.391502     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39161269      -345271.716    -0.997
   1   1s1/2  1/2  -1   2    -109.39153674       345271.848     0.997
                                                      0.132    -0.000

   1   2s1/2 -1/2  -1  12      -6.75382399       -23340.484    -1.000
   1   2s1/2  1/2  -1   3      -6.75373338        23340.476     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96466255        -3544.660    -1.000
   1   2p3/2 -1/2  -2   4      -3.96462576        -1184.938    -0.330
   1   2p1/2 -1/2   1   5      -3.99691929        -6003.139     0.330
   1   2p3/2  1/2  -2   3      -3.96458906         1178.206     0.336
   1   2p1/2  1/2   1   3      -3.99695598         6009.858    -0.336
   1   2p3/2  3/2  -2   3      -3.96455244         3544.675     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.125
                                      (S)             0.125
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62918871     -1761354.060    -0.992
   2   1s1/2  1/2  -1   2    -355.62917778      1761354.044     0.992
                                                     -0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.14099868      -154127.730    -0.999
   2   2s1/2  1/2  -1   3     -38.14064403       154129.613     0.999
                                                      1.883    -0.000

   2   2p3/2 -3/2  -2  10     -31.27371031       -25845.946    -0.998
   2   2p3/2 -1/2  -2   3     -31.27361616        -8620.191    -0.332
   2   2p1/2 -1/2   1   5     -31.69651694       -45062.810     0.331
   2   2p3/2  1/2  -2   3     -31.27352205         8610.557     0.333
   2   2p1/2  1/2   1   3     -31.69660926        45072.118    -0.333
   2   2p3/2  3/2  -2   3     -31.27342798        25846.268     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37730062       -21230.995    -1.000
   2   3s1/2  1/2  -1   3      -3.37626055        21230.808     1.000
                                                     -0.187     0.000

   2   3p3/2 -3/2  -2  14      -1.64485605        -2968.612    -1.000
   2   3p3/2 -1/2  -2   4      -1.64450694        -1007.961    -0.314
   2   3p1/2 -1/2   1   5      -1.69231355        -5172.450     0.314
   2   3p3/2  1/2  -2   3      -1.64416287          972.211     0.352
   2   3p1/2  1/2   1   3      -1.69265800         5208.243    -0.352
   2   3p3/2  3/2  -2   3      -1.64382362         2968.561     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.666
                                      (S)             1.679
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000811

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03613766     -2023731.834    -0.991
   3   1s1/2  1/2  -1   2    -392.03611477      2023731.969     0.991
                                                      0.136    -0.000

   3   2s1/2 -1/2  -1   7     -42.99302462      -180153.347    -0.998
   3   2s1/2  1/2  -1   3     -42.99196330       180159.083     0.998
                                                      5.736    -0.000

   3   2p3/2 -3/2  -2   9     -35.59686826       -30275.194    -0.998
   3   2p3/2 -1/2  -2   3     -35.59658770       -10105.593    -0.331
   3   2p1/2 -1/2   1   5     -36.11659496       -52999.540     0.330
   3   2p3/2  1/2  -2   3     -35.59630744        10078.258     0.334
   3   2p1/2  1/2   1   3     -36.11686954        53025.891    -0.333
   3   2p3/2  3/2  -2   3     -35.59602747        30276.166     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94021756       -25395.113    -1.000
   3   3s1/2  1/2  -1   3      -3.93745486        25393.454     1.000
                                                     -1.660     0.000

   3   3p3/2 -3/2  -2  14      -2.02230269        -3600.933    -1.000
   3   3p3/2 -1/2  -2   4      -2.02137179        -1247.796    -0.293
   3   3p1/2 -1/2   1   5      -2.08198128        -6276.958     0.293
   3   3p3/2  1/2  -2   4      -2.02046871         1158.438     0.372
   3   3p1/2  1/2   1   4      -2.08288679         6366.687    -0.371
   3   3p3/2  3/2  -2   3      -2.01959109         3600.552     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.189
                                      (S)             4.212
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000834

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20438144     -2312157.891    -0.990
   4   1s1/2  1/2  -1   2    -430.20438667      2312156.716     0.990
                                                     -1.175     0.000

   4   2s1/2 -1/2  -1   7     -48.04782369      -209125.487    -0.998
   4   2s1/2  1/2  -1   3     -48.05517176       209084.307     0.998
                                                    -41.179     0.000

   4   2p3/2 -3/2  -2   9     -40.10303308       -35189.083    -0.998
   4   2p3/2 -1/2  -2   4     -40.10493683       -11640.562    -0.341
   4   2p1/2 -1/2   1   5     -40.74042723       -61965.931     0.340
   4   2p3/2  1/2  -2   3     -40.10685179        11818.887     0.325
   4   2p1/2  1/2   1   3     -40.73855503        61794.662    -0.324
   4   2p3/2  3/2  -2   3     -40.10877815        35182.132     0.998
                                                      0.105     0.000

   4   3s1/2 -1/2  -1  11      -4.48352774       -29932.100    -1.000
   4   3s1/2  1/2  -1   3      -4.50075001        29950.457     1.000
                                                     18.357    -0.000

   4   3p3/2 -3/2  -2  14      -2.37665132        -4282.782    -1.000
   4   3p3/2 -1/2  -2   4      -2.38147332        -1242.422    -0.505
   4   3p1/2 -1/2   1   5      -2.46528068        -7750.998     0.505
   4   3p3/2  1/2  -2   4      -2.38693105         1777.462     0.121
   4   3p1/2  1/2   1   4      -2.45979654         7211.814    -0.121
   4   3p3/2  3/2  -2   3      -2.39337054         4286.928     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -23.889
                                      (S)           -23.997
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001810

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40435755      -345273.682    -0.997
   5   1s1/2  1/2  -1   2    -109.40428474       345273.799     0.997
                                                      0.117    -0.000

   5   2s1/2 -1/2  -1  12      -6.76323709       -23347.520    -1.000
   5   2s1/2  1/2  -1   3      -6.76315108        23347.511     1.000
                                                     -0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97416986        -3546.344    -1.000
   5   2p3/2 -1/2  -2   4      -3.97413505        -1185.317    -0.330
   5   2p1/2 -1/2   1   5      -4.00644704        -6006.144     0.330
   5   2p3/2  1/2  -2   3      -3.97410031         1178.946     0.336
   5   2p1/2  1/2   1   3      -4.00648176         6012.502    -0.336
   5   2p3/2  3/2  -2   3      -3.97406565         3546.357     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.108
                                      (S)             0.108
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64246318     -1761353.162    -0.992
   6   1s1/2  1/2  -1   2    -355.64245099      1761353.178     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15542225      -154126.984    -0.999
   6   2s1/2  1/2  -1   3     -38.15497487       154129.368     0.999
                                                      2.384    -0.000

   6   2p3/2 -3/2  -2  10     -31.28800991       -25845.622    -0.998
   6   2p3/2 -1/2  -2   3     -31.28789096        -8621.368    -0.332
   6   2p1/2 -1/2   1   5     -31.71076158       -45061.077     0.331
   6   2p3/2  1/2  -2   3     -31.28777207         8609.198     0.334
   6   2p1/2  1/2   1   3     -31.71087820        45072.836    -0.333
   6   2p3/2  3/2  -2   3     -31.28765325        25846.028     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.38832590       -21250.148    -1.000
   6   3s1/2  1/2  -1   3      -3.38701095        21249.904     1.000
                                                     -0.244     0.000

   6   3p3/2 -3/2  -2  14      -1.65489136        -2973.011    -1.000
   6   3p3/2 -1/2  -2   4      -1.65444833        -1014.474    -0.309
   6   3p1/2 -1/2   1   5      -1.70225952        -5174.884     0.309
   6   3p3/2  1/2  -2   4      -1.65401336          969.288     0.357
   6   3p1/2  1/2   1   4      -1.70269496         5220.126    -0.357
   6   3p3/2  3/2  -2   3      -1.65358603         2972.946     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.141
                                      (S)             2.156
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000950

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04911667     -2023732.077    -0.991
   7   1s1/2  1/2  -1   2    -392.04909362      2023732.249     0.991
                                                      0.172    -0.000

   7   2s1/2 -1/2  -1   7     -43.00633489      -180153.147    -0.998
   7   2s1/2  1/2  -1   3     -43.00509587       180159.862     0.998
                                                      6.715    -0.000

   7   2p3/2 -3/2  -2   9     -35.61012899       -30275.087    -0.998
   7   2p3/2 -1/2  -2   3     -35.60980166       -10107.872    -0.331
   7   2p1/2 -1/2   1   5     -36.12976223       -52997.285     0.330
   7   2p3/2  1/2  -2   3     -35.60947473        10075.986     0.334
   7   2p1/2  1/2   1   3     -36.13008250        53028.019    -0.333
   7   2p3/2  3/2  -2   3     -35.60914821        30276.224     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95126898       -25409.995    -1.000
   7   3s1/2  1/2  -1   3      -3.94805025        25408.003     1.000
                                                     -1.992     0.000

   7   3p3/2 -3/2  -2  14      -2.03265308        -3604.539    -1.000
   7   3p3/2 -1/2  -2   4      -2.03156404        -1257.341    -0.286
   7   3p1/2 -1/2   1   5      -2.09211720        -6274.631     0.286
   7   3p3/2  1/2  -2   4      -2.03051292         1153.297     0.378
   7   3p1/2  1/2   1   4      -2.09317124         6379.124    -0.377
   7   3p3/2  3/2  -2   3      -2.02949602         3604.079     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.870
                                      (S)             4.895
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000871

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21291881     -2312159.752    -0.990
   8   1s1/2  1/2  -1   2    -430.21294191      2312158.210     0.990
                                                     -1.542     0.000

   8   2s1/2 -1/2  -1   7     -48.05467147      -209132.398    -0.998
   8   2s1/2  1/2  -1   3     -48.06414451       209079.471     0.998
                                                    -52.928     0.000

   8   2p3/2 -3/2  -2   9     -40.11016180       -35190.323    -0.998
   8   2p3/2 -1/2  -2   4     -40.11261401       -11615.546    -0.343
   8   2p1/2 -1/2   1   5     -40.74867427       -61990.453     0.342
   8   2p3/2  1/2  -2   3     -40.11508481        11845.647     0.322
   8   2p1/2  1/2   1   3     -40.74625842        61769.424    -0.321
   8   2p3/2  3/2  -2   3     -40.11757465        35181.386     0.998
                                                      0.135     0.000

   8   3s1/2 -1/2  -1  11      -4.48791398       -29937.362    -1.000
   8   3s1/2  1/2  -1   3      -4.51012204        29960.628     1.000
                                                     23.266    -0.000

   8   3p3/2 -3/2  -2  14      -2.38071619        -4284.272    -1.000
   8   3p3/2 -1/2  -2   4      -2.38668828        -1213.914    -0.546
   8   3p1/2 -1/2   1   5      -2.47309786        -7784.198     0.546
   8   3p3/2  1/2  -2   4      -2.39363616         1911.128     0.055
   8   3p1/2  1/2   1   4      -2.46611653         7081.734    -0.055
   8   3p3/2  3/2  -2   3      -2.40228969         4289.524     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -31.067
                                      (S)           -31.204
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002097


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318339681
                  INT       -0.0318339681     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003096518
                  INT       -0.0003096518     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000040021
                  INT        0.0000040021     RAT   1.0000000000
 IT   2  charge   DNS       -0.0338369105
                  INT       -0.0338369105     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007488480
                  INT       -0.0007488480     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001589987
                  INT       -0.0001589987     RAT   1.0000000000
 IT   3  charge   DNS       -0.0107996016
                  INT       -0.0107996016     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025384584
                  INT       -0.0025384584     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000495058
                  INT       -0.0000495058     RAT   1.0000000000
 IT   4  charge   DNS        0.0083494432
                  INT        0.0083494432     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001420075
                  INT       -0.0001420075     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000333865
                  INT        0.0000333865     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323925716
                  INT       -0.0323925716     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002242417
                  INT       -0.0002242417     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000056088
                  INT       -0.0000056088     RAT   1.0000000000
 IT   6  charge   DNS       -0.0456386826
                  INT       -0.0456386826     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014456549
                  INT       -0.0014456549     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000811662
                  INT       -0.0000811662     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332841173
                  INT       -0.0332841173     RAT   1.0000000000
 IT   7  spin     DNS       -0.0029724275
                  INT       -0.0029724275     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000264282
                  INT       -0.0000264282     RAT   1.0000000000
 IT   8  charge   DNS       -0.0137091016
                  INT       -0.0137091016     RAT   1.0000000000
 IT   8  spin     DNS        0.0035184507
                  INT        0.0035184507     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002239516
                  INT       -0.0002239516     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0020335817
 <SCF>:     TOTDOSEF    32.7875482795  TOTDOSEFX   32.7875482795

 <CHRDNS>:  TOTNOS       9.0020335817  DQ           0.0020335817
 <CHRDNS>:  TOTDOS      32.7875482795  TOTDOSX     32.7875482795


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00203358 els.
 E_F CORRECTION     -0.00006202
 NEW FERMI ENERGY    0.69818759


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1652   1.0505    0.0014  -0.0011  -0.00000  0.00000    -3.03 s      0.12
  p    1.7078   1.5373   -0.0231  -0.0047   0.00095  0.00001     0.02 ns     0.00
  d    1.6649   0.3310   -0.0065   0.0009  -0.00380 -0.00006    -0.01 cor    0.13
  f    0.3822   0.0600   -0.0054   0.0004  -0.00091  0.00001   -0.01
 sum   3.9201   2.9788   -0.0335  -0.0045  -0.00376 -0.00004    -3.02 v+c   -2.89
 E_band         1.28511366 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2049   0.5623   -0.0012  -0.0013   0.00000  0.00000    -6.25 s      1.68
  p    2.7877   0.6733   -0.1011  -0.0007   0.00126 -0.00004    -0.04 ns    -0.01
  d   16.2647   2.6003   -0.3417  -0.0179   0.02105 -0.00065    -0.08 cor    1.67
  f    0.4018   0.0668   -0.0056   0.0004  -0.00086  0.00001   -0.01
 sum  19.6592   3.9026   -0.4496  -0.0195   0.02145 -0.00068    -6.39 v+c   -4.72
 E_band         2.20307303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2000   0.6046   -0.0007  -0.0016   0.00000  0.00000    -8.00 s      4.21
  p    2.6274   0.7381   -0.0913  -0.0018   0.00136 -0.00003    -0.01 ns    -0.02
  d   18.6023   3.5898   -0.1998  -0.0466   0.02555  0.00017     0.20 cor    4.19
  f    0.3864   0.0635   -0.0055   0.0004  -0.00084  0.00001   -0.01
 sum  21.8162   4.9960   -0.2973  -0.0497   0.02607  0.00015    -7.82 v+c   -3.63
 E_band         2.85252784 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.6368   -0.0014   0.0013   0.00000 -0.00000     8.86 s    -24.00
  p    2.5766   0.7774   -0.0969   0.0025   0.00156 -0.00006    -0.10 ns     0.11
  d   18.6619   4.6018   -0.8643   0.1692   0.10229 -0.00191    -1.42 cor  -23.89
  f    0.3719   0.0607   -0.0047   0.0005  -0.00079  0.00001   -0.01
 sum  21.8109   6.0766   -0.9671   0.1734   0.10305 -0.00196     7.34 v+c  -16.55
 E_band         3.49242306 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2299   1.0440    0.0029  -0.0011  -0.00000  0.00000    -2.93 s      0.11
  p    1.6598   1.5402   -0.0193  -0.0043   0.00068  0.00001     0.02 ns     0.00
  d    1.9475   0.3576   -0.0324   0.0010  -0.00432 -0.00009    -0.01 cor    0.11
  f    0.3712   0.0617   -0.0092   0.0003  -0.00096  0.00000   -0.00
 sum   4.2085   3.0034   -0.0581  -0.0040  -0.00461 -0.00008    -2.92 v+c   -2.81
 E_band         1.27262675 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2344   0.5552   -0.0004  -0.0012   0.00000  0.00000    -5.73 s      2.16
  p    2.4254   0.7098   -0.0786  -0.0011   0.00099 -0.00002    -0.01 ns    -0.02
  d   13.3676   2.5932   -0.2191  -0.0210   0.01223 -0.00038    -0.02 cor    2.14
  f    0.4033   0.0680   -0.0099   0.0003  -0.00100  0.00000   -0.00
 sum  16.4307   3.9262   -0.3080  -0.0229   0.01222 -0.00040    -5.77 v+c   -3.62
 E_band         2.17286186 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2342   0.5964    0.0000  -0.0015   0.00000  0.00000    -7.60 s      4.89
  p    2.3103   0.7702   -0.0705  -0.0020   0.00098 -0.00001     0.01 ns    -0.03
  d   17.8379   3.5866   -0.1138  -0.0514   0.01118  0.00029     0.25 cor    4.87
  f    0.3870   0.0649   -0.0096   0.0003  -0.00097  0.00000   -0.00
 sum  20.7695   5.0181   -0.1939  -0.0546   0.01120  0.00028    -7.34 v+c   -2.47
 E_band         2.81795053 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2386   0.6261   -0.0005   0.0022  -0.00000 -0.00000    13.52 s    -31.20
  p    2.2878   0.8041   -0.0771   0.0035   0.00117 -0.00005    -0.10 ns     0.14
  d   21.0868   4.6065   -0.2095   0.2589   0.12574 -0.00350    -2.41 cor  -31.07
  f    0.3717   0.0620   -0.0085   0.0004  -0.00091  0.00000   -0.00
 sum  23.9850   6.0988   -0.2957   0.2650   0.12599 -0.00354    11.00 v+c  -20.06
 E_band         3.46586331 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7875   9.0000             0.0694           -0.00152
 E_band         4.88870638 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978768390812085     
 <SCF>:   QEL    21.902621924096113     
 <SCF>:   QEL    22.996027979136375     
 <SCF>:   QEL    24.076602083392551     
 <SCF>:   QEL    13.003431954109816     
 <SCF>:   QEL    21.926192395848012     
 <SCF>:   QEL    23.018105737642028     
 <SCF>:   QEL    24.098753533612168     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97877  -0.02123   0.00000    1  -0.00403   0.00282
       2   721  22  21.90262  -0.09738   0.00000    1  -0.00403   0.00282
       3   721  23  22.99603  -0.00397   0.00000    1  -0.00403   0.00282
       4   721  24  24.07660   0.07660  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00343   0.00343  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92619  -0.07381  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01811   0.01811   0.00000    2   0.00403  -0.00282
       8   721  24  24.09875   0.09875  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29933794

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750668
 *******************************************************************************

     rms-error for type  1:  V =  3.0333D-03     B =  4.5296D-04
     rms-error for type  2:  V =  5.2737D-03     B =  5.6345D-04
     rms-error for type  3:  V =  6.3095D-03     B =  8.2088D-04
     rms-error for type  4:  V =  6.1606D-03     B =  1.0977D-02
     rms-error for type  5:  V =  2.5861D-03     B =  5.7701D-04
     rms-error for type  6:  V =  2.9580D-03     B =  4.6424D-04
     rms-error for type  7:  V =  2.1317D-03     B =  5.1152D-04
     rms-error for type  8:  V =  5.5582D-03     B =  8.4907D-03
     iter.  21     average:  V =  6.3095D-03     B =  1.0977D-02

     execution time for last iteration        11.782 sec


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


 *******************************************************************************
  21 ERR 0.631E-02 0.110E-01 EF  0.69819 -0.00006 D  32.788 M   0.0694  -0.0015
     ETOT      -3090.29933794    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391486     2     2    core     -
          Al     1  13   2  s  1/2      -6.753792     2     4    core     -
          Al     1  13   2  p  1/2      -3.996933
          Al     1  13   2  p  3/2      -3.964603     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628878     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140447     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696191
          Ti     2  22   2  p  3/2     -31.273197     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376622     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692344
          Ti     2  22   3  p  3/2      -1.644206     6    18    core     -

          V      3  23   1  s  1/2    -392.036111     2     2    core     -
          V      3  23   2  s  1/2     -42.992300     2     4    core     -
          V      3  23   2  p  1/2     -36.116555
          V      3  23   2  p  3/2     -35.596270     6    10    core     -
          V      3  23   3  s  1/2      -3.938724     2    12    core     -
          V      3  23   3  p  1/2      -2.082310
          V      3  23   3  p  3/2      -2.020852     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205104     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051696     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739744
          Cr     4  24   2  p  3/2     -40.106164     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492101     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461695
          Cr     4  24   3  p  3/2      -2.384976     6    18    core     -

          Al     5  13   1  s  1/2    -109.404340     2     2    core     -
          Al     5  13   2  s  1/2      -6.763284     2     4    core     -
          Al     5  13   2  p  1/2      -4.006538
          Al     5  13   2  p  3/2      -3.974192     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642219     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710519
          Ti     6  22   2  p  3/2     -31.287531     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387538     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702355
          Ti     6  22   3  p  3/2      -1.654126     6    18    core     -

          V      7  23   1  s  1/2    -392.049103     2     2    core     -
          V      7  23   2  s  1/2     -43.005555     2     4    core     -
          V      7  23   2  p  1/2     -36.129777
          V      7  23   2  p  3/2     -35.609493     6    10    core     -
          V      7  23   3  s  1/2      -3.949563     2    12    core     -
          V      7  23   3  p  1/2      -2.092523
          V      7  23   3  p  3/2      -2.030991     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213596     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059591     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747690
          Cr     8  24   2  p  3/2     -40.114106     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498994     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468244
          Cr     8  24   3  p  3/2      -2.391481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39152178      -345271.820    -0.997
   1   1s1/2  1/2  -1   2    -109.39144951       345271.947     0.997
                                                      0.127    -0.000

   1   2s1/2 -1/2  -1  12      -6.75383481       -23340.332    -1.000
   1   2s1/2  1/2  -1   3      -6.75374857        23340.326     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96465594        -3544.628    -1.000
   1   2p3/2 -1/2  -2   4      -3.96462090        -1184.766    -0.330
   1   2p1/2 -1/2   1   5      -3.99691581        -6003.244     0.330
   1   2p3/2  1/2  -2   3      -3.96458593         1178.353     0.336
   1   2p1/2  1/2   1   3      -3.99695076         6009.644    -0.336
   1   2p3/2  3/2  -2   3      -3.96455104         3544.642     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.121
                                      (S)             0.121
  *********************************************************


          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    -355.62888337     -1761354.254    -0.992
   2   1s1/2  1/2  -1   2    -355.62887262      1761354.243     0.992
                                                     -0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.14062456      -154127.718    -0.999
   2   2s1/2  1/2  -1   3     -38.14026885       154129.609     0.999
                                                      1.891    -0.000

   2   2p3/2 -3/2  -2  10     -31.27333896       -25845.953    -0.998
   2   2p3/2 -1/2  -2   3     -31.27324450        -8620.209    -0.332
   2   2p1/2 -1/2   1   5     -31.69614516       -45062.809     0.331
   2   2p3/2  1/2  -2   3     -31.27315008         8610.544     0.333
   2   2p1/2  1/2   1   3     -31.69623778        45072.148    -0.333
   2   2p3/2  3/2  -2   3     -31.27305571        25846.276     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37714456       -21230.221    -1.000
   2   3s1/2  1/2  -1   3      -3.37610012        21230.033     1.000
                                                     -0.188     0.000

   2   3p3/2 -3/2  -2  14      -1.64472404        -2968.451    -1.000
   2   3p3/2 -1/2  -2   4      -1.64437340        -1007.990    -0.314
   2   3p1/2 -1/2   1   5      -1.69217590        -5172.090     0.314
   2   3p3/2  1/2  -2   3      -1.64402783          972.084     0.352
   2   3p1/2  1/2   1   3      -1.69252185         5208.038    -0.352
   2   3p3/2  3/2  -2   3      -1.64368712         2968.400     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.679
                                      (S)             1.692
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000821

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03612200     -2023732.180    -0.991
   3   1s1/2  1/2  -1   2    -392.03610000      2023732.321     0.991
                                                      0.141    -0.000

   3   2s1/2 -1/2  -1   7     -42.99284189      -180153.536    -0.998
   3   2s1/2  1/2  -1   3     -42.99175716       180159.409     0.998
                                                      5.873    -0.000

   3   2p3/2 -3/2  -2   9     -35.59669918       -30275.248    -0.998
   3   2p3/2 -1/2  -2   3     -35.59641255       -10105.911    -0.331
   3   2p1/2 -1/2   1   5     -36.11641513       -52999.369     0.330
   3   2p3/2  1/2  -2   3     -35.59612623        10077.986     0.334
   3   2p1/2  1/2   1   3     -36.11669563        53026.287    -0.333
   3   2p3/2  3/2  -2   3     -35.59584022        30276.242     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94013629       -25394.551    -1.000
   3   3s1/2  1/2  -1   3      -3.93731236        25392.840     1.000
                                                     -1.711     0.000

   3   3p3/2 -3/2  -2  14      -2.02223742        -3600.816    -1.000
   3   3p3/2 -1/2  -2   4      -2.02128545        -1248.866    -0.292
   3   3p1/2 -1/2   1   5      -2.08187533        -6275.629     0.292
   3   3p3/2  1/2  -2   4      -2.02036255         1157.541     0.372
   3   3p1/2  1/2   1   4      -2.08280072         6367.337    -0.372
   3   3p3/2  3/2  -2   3      -2.01946623         3600.423     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.280
                                      (S)             4.303
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000852

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20510279     -2312158.616    -0.990
   4   1s1/2  1/2  -1   2    -430.20510605      2312157.528     0.990
                                                     -1.088     0.000

   4   2s1/2 -1/2  -1   7     -48.04828089      -209125.134    -0.998
   4   2s1/2  1/2  -1   3     -48.05511223       209086.833     0.998
                                                    -38.301     0.000

   4   2p3/2 -3/2  -2   9     -40.10349433       -35189.087    -0.998
   4   2p3/2 -1/2  -2   4     -40.10526470       -11646.765    -0.340
   4   2p1/2 -1/2   1   5     -40.74062361       -61960.488     0.339
   4   2p3/2  1/2  -2   3     -40.10704476        11812.525     0.325
   4   2p1/2  1/2   1   3     -40.73888332        61801.291    -0.324
   4   2p3/2  3/2  -2   3     -40.10883466        35182.622     0.998
                                                      0.098     0.000

   4   3s1/2 -1/2  -1  11      -4.48409910       -29932.677    -1.000
   4   3s1/2  1/2  -1   3      -4.50010343        29949.830     1.000
                                                     17.153    -0.000

   4   3p3/2 -3/2  -2  14      -2.37720888        -4282.919    -1.000
   4   3p3/2 -1/2  -2   4      -2.38173461        -1251.024    -0.494
   4   3p1/2 -1/2   1   5      -2.46494845        -7742.262     0.494
   4   3p3/2  1/2  -2   4      -2.38681975         1747.023     0.137
   4   3p1/2  1/2   1   4      -2.45983864         7242.390    -0.137
   4   3p3/2  3/2  -2   3      -2.39274284         4286.794     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -22.136
                                      (S)           -22.236
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001680

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40437397      -345273.806    -0.997
   5   1s1/2  1/2  -1   2    -109.40430527       345273.918     0.997
                                                      0.112    -0.000

   5   2s1/2 -1/2  -1  12      -6.76332435       -23347.417    -1.000
   5   2s1/2  1/2  -1   3      -6.76324307        23347.410     1.000
                                                     -0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97424116        -3546.323    -1.000
   5   2p3/2 -1/2  -2   4      -3.97420823        -1185.137    -0.330
   5   2p1/2 -1/2   1   5      -4.00652186        -6006.280     0.330
   5   2p3/2  1/2  -2   3      -3.97417536         1179.109     0.336
   5   2p1/2  1/2   1   3      -4.00655471         6012.296    -0.336
   5   2p3/2  3/2  -2   3      -3.97414256         3546.336     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.105
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64222497     -1761353.351    -0.992
   6   1s1/2  1/2  -1   2    -355.64221324      1761353.371     0.992
                                                      0.019    -0.000

   6   2s1/2 -1/2  -1   8     -38.15511536      -154127.011    -0.999
   6   2s1/2  1/2  -1   3     -38.15467475       154129.362     0.999
                                                      2.351    -0.000

   6   2p3/2 -3/2  -2  10     -31.28770648       -25845.635    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758933        -8621.278    -0.332
   6   2p1/2 -1/2   1   5     -31.71046194       -45061.184     0.331
   6   2p3/2  1/2  -2   3     -31.28747224         8609.293     0.334
   6   2p1/2  1/2   1   3     -31.71057679        45072.765    -0.333
   6   2p3/2  3/2  -2   3     -31.28735522        25846.035     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38818621       -21249.529    -1.000
   6   3s1/2  1/2  -1   3      -3.38688985        21249.290     1.000
                                                     -0.239     0.000

   6   3p3/2 -3/2  -2  14      -1.65476982        -2972.885    -1.000
   6   3p3/2 -1/2  -2   4      -1.65433307        -1014.093    -0.309
   6   3p1/2 -1/2   1   5      -1.70214780        -5175.008     0.309
   6   3p3/2  1/2  -2   4      -1.65390417          969.537     0.357
   6   3p1/2  1/2   1   4      -1.70257718         5219.618    -0.356
   6   3p3/2  3/2  -2   3      -1.65348269         2972.821     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.115
                                      (S)             2.131
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000944

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04911367     -2023732.396    -0.991
   7   1s1/2  1/2  -1   2    -392.04909185      2023732.570     0.991
                                                      0.174    -0.000

   7   2s1/2 -1/2  -1   7     -43.00618098      -180153.342    -0.998
   7   2s1/2  1/2  -1   3     -43.00492991       180160.134     0.998
                                                      6.792    -0.000

   7   2p3/2 -3/2  -2   9     -35.60998766       -30275.139    -0.998
   7   2p3/2 -1/2  -2   3     -35.60965730       -10108.040    -0.331
   7   2p1/2 -1/2   1   5     -36.12961603       -52997.244     0.330
   7   2p3/2  1/2  -2   3     -35.60932734        10075.859     0.334
   7   2p1/2  1/2   1   3     -36.12993926        53028.261    -0.333
   7   2p3/2  3/2  -2   3     -35.60899780        30276.288     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95118846       -25409.535    -1.000
   7   3s1/2  1/2  -1   3      -3.94793820        25407.507     1.000
                                                     -2.028     0.000

   7   3p3/2 -3/2  -2  14      -2.03258485        -3604.445    -1.000
   7   3p3/2 -1/2  -2   4      -2.03148495        -1257.887    -0.286
   7   3p1/2 -1/2   1   5      -2.09202770        -6273.881     0.286
   7   3p3/2  1/2  -2   4      -2.03042373         1152.837     0.378
   7   3p1/2  1/2   1   4      -2.09309189         6379.388    -0.378
   7   3p3/2  3/2  -2   3      -2.02939736         3603.978     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.912
                                      (S)             4.938
  *********************************************************


          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    -430.21358554     -2312160.439    -0.990
   8   1s1/2  1/2  -1   2    -430.21360723      2312158.963     0.990
                                                     -1.476     0.000

   8   2s1/2 -1/2  -1   7     -48.05504637      -209132.332    -0.998
   8   2s1/2  1/2  -1   3     -48.06413627       209081.534     0.998
                                                    -50.798     0.000

   8   2p3/2 -3/2  -2   9     -40.11055046       -35190.370    -0.998
   8   2p3/2 -1/2  -2   4     -40.11290410       -11620.124    -0.342
   8   2p1/2 -1/2   1   5     -40.74886704       -61986.531     0.341
   8   2p3/2  1/2  -2   3     -40.11527486        11840.907     0.323
   8   2p1/2  1/2   1   3     -40.74654901        61774.455    -0.322
   8   2p3/2  3/2  -2   3     -40.11766315        35181.793     0.998
                                                      0.130     0.000

   8   3s1/2 -1/2  -1  11      -4.48834186       -29937.755    -1.000
   8   3s1/2  1/2  -1   3      -4.50964670        29960.148     1.000
                                                     22.392    -0.000

   8   3p3/2 -3/2  -2  14      -2.38113421        -4284.370    -1.000
   8   3p3/2 -1/2  -2   4      -2.38690534        -1218.511    -0.539
   8   3p1/2 -1/2   1   5      -2.47283656        -7779.502     0.539
   8   3p3/2  1/2  -2   4      -2.39358782         1886.036     0.067
   8   3p1/2  1/2   1   4      -2.46612189         7106.922    -0.067
   8   3p3/2  3/2  -2   3      -2.40182804         4289.426     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -29.750
                                      (S)           -29.881
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002013


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318195005
                  INT       -0.0318195005     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002912347
                  INT       -0.0002912347     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000036976
                  INT        0.0000036976     RAT   1.0000000000
 IT   2  charge   DNS       -0.0339038742
                  INT       -0.0339038742     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007340954
                  INT       -0.0007340954     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001497455
                  INT       -0.0001497455     RAT   1.0000000000
 IT   3  charge   DNS       -0.0108242900
                  INT       -0.0108242900     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024851059
                  INT       -0.0024851059     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000430434
                  INT       -0.0000430434     RAT   1.0000000000
 IT   4  charge   DNS        0.0084315365
                  INT        0.0084315365     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002011340
                  INT       -0.0002011340     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000316545
                  INT        0.0000316545     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323844400
                  INT       -0.0323844400     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002125054
                  INT       -0.0002125054     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000053677
                  INT       -0.0000053677     RAT   1.0000000000
 IT   6  charge   DNS       -0.0456344459
                  INT       -0.0456344459     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013771084
                  INT       -0.0013771084     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000750936
                  INT       -0.0000750936     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332679198
                  INT       -0.0332679198     RAT   1.0000000000
 IT   7  spin     DNS       -0.0028200068
                  INT       -0.0028200068     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000228241
                  INT       -0.0000228241     RAT   1.0000000000
 IT   8  charge   DNS       -0.0136576506
                  INT       -0.0136576506     RAT   1.0000000000
 IT   8  spin     DNS        0.0034924984
                  INT        0.0034924984     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002155524
                  INT       -0.0002155524     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9988318462
 <SCF>:     TOTDOSEF    32.8105654068  TOTDOSEFX   32.8105654068

 <CHRDNS>:  TOTNOS       8.9988318462  DQ          -0.0011681538
 <CHRDNS>:  TOTDOS      32.8105654068  TOTDOSX     32.8105654068


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00116815 els.
 E_F CORRECTION      0.00003560
 NEW FERMI ENERGY    0.69822320


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1653   1.0505    0.0014  -0.0010  -0.00000  0.00000    -2.83 s      0.12
  p    1.7104   1.5373   -0.0207  -0.0044   0.00090  0.00001     0.02 ns     0.00
  d    1.6647   0.3310   -0.0058   0.0009  -0.00360 -0.00006    -0.01 cor    0.12
  f    0.3823   0.0600   -0.0050   0.0004  -0.00087  0.00001   -0.01
 sum   3.9226   2.9787   -0.0300  -0.0042  -0.00357 -0.00004    -2.82 v+c   -2.70
 E_band         1.28522372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2051   0.5623   -0.0010  -0.0012   0.00000  0.00000    -5.96 s      1.69
  p    2.7920   0.6735   -0.0942  -0.0008   0.00119 -0.00004    -0.04 ns    -0.01
  d   16.2733   2.6001   -0.3282  -0.0175   0.02030 -0.00061    -0.08 cor    1.68
  f    0.4020   0.0668   -0.0052   0.0003  -0.00082  0.00001   -0.00
 sum  19.6724   3.9027   -0.4286  -0.0191   0.02068 -0.00064    -6.08 v+c   -4.40
 E_band         2.20318739 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6046   -0.0006  -0.0015   0.00000  0.00000    -7.74 s      4.30
  p    2.6316   0.7383   -0.0848  -0.0018   0.00129 -0.00003    -0.01 ns    -0.02
  d   18.6215   3.5898   -0.1860  -0.0464   0.02378  0.00021     0.21 cor    4.28
  f    0.3866   0.0635   -0.0051   0.0003  -0.00081  0.00001   -0.00
 sum  21.8399   4.9962   -0.2765  -0.0494   0.02427  0.00019    -7.54 v+c   -3.26
 E_band         2.85273560 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2007   0.6368   -0.0012   0.0012   0.00000 -0.00000     8.12 s    -22.24
  p    2.5810   0.7775   -0.0900   0.0022   0.00147 -0.00006    -0.09 ns     0.10
  d   18.6808   4.6016   -0.8032   0.1565   0.09568 -0.00177    -1.31 cor  -22.14
  f    0.3721   0.0607   -0.0043   0.0004  -0.00076  0.00001   -0.00
 sum  21.8346   6.0765   -0.8986   0.1603   0.09639 -0.00182     6.72 v+c  -15.42
 E_band         3.49271316 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2299   1.0439    0.0029  -0.0010  -0.00000  0.00000    -2.67 s      0.10
  p    1.6620   1.5402   -0.0172  -0.0040   0.00063  0.00001     0.02 ns     0.00
  d    1.9482   0.3576   -0.0306   0.0009  -0.00402 -0.00009    -0.01 cor    0.11
  f    0.3715   0.0617   -0.0087   0.0003  -0.00090  0.00000   -0.00
 sum   4.2116   3.0034   -0.0535  -0.0038  -0.00428 -0.00008    -2.67 v+c   -2.56
 E_band         1.27275422 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2345   0.5553   -0.0002  -0.0011   0.00000  0.00000    -5.42 s      2.13
  p    2.4291   0.7099   -0.0726  -0.0011   0.00093 -0.00002    -0.01 ns    -0.02
  d   13.3717   2.5931   -0.1979  -0.0202   0.01132 -0.00034    -0.02 cor    2.12
  f    0.4036   0.0680   -0.0092   0.0003  -0.00093  0.00000   -0.00
 sum  16.4390   3.9262   -0.2799  -0.0221   0.01132 -0.00036    -5.45 v+c   -3.34
 E_band         2.17297481 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2344   0.5964    0.0002  -0.0015  -0.00000  0.00000    -7.31 s      4.94
  p    2.3139   0.7703   -0.0649  -0.0020   0.00092 -0.00001     0.01 ns    -0.03
  d   17.8438   3.5865   -0.0967  -0.0503   0.00996  0.00032     0.25 cor    4.91
  f    0.3873   0.0649   -0.0090   0.0003  -0.00090  0.00000   -0.00
 sum  20.7794   5.0181   -0.1704  -0.0535   0.00997  0.00031    -7.05 v+c   -2.14
 E_band         2.81807583 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2388   0.6261   -0.0004   0.0021  -0.00000 -0.00000    13.06 s    -29.88
  p    2.2915   0.8042   -0.0713   0.0033   0.00110 -0.00005    -0.09 ns     0.13
  d   21.0929   4.6063   -0.1949   0.2492   0.12066 -0.00336    -2.32 cor  -29.75
  f    0.3720   0.0620   -0.0080   0.0004  -0.00085  0.00000   -0.00
 sum  23.9952   6.0986   -0.2745   0.2550   0.12090 -0.00340    10.65 v+c  -19.10
 E_band         3.46611645 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.8106   9.0000             0.0644           -0.00141
 E_band         4.88903843 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978735757199715     
 <SCF>:   QEL    21.902680103874374     
 <SCF>:   QEL    22.996215138558153     
 <SCF>:   QEL    24.076523529382108     
 <SCF>:   QEL    13.003446606502534     
 <SCF>:   QEL    21.926207260377083     
 <SCF>:   QEL    23.018109450873787     
 <SCF>:   QEL    24.098634402350417     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97874  -0.02126   0.00000    1  -0.00400   0.00281
       2   721  22  21.90268  -0.09732  -0.00000    1  -0.00400   0.00281
       3   721  23  22.99622  -0.00378  -0.00000    1  -0.00400   0.00281
       4   721  24  24.07652   0.07652   0.00000    1  -0.00400   0.00281
       5   721  13  13.00345   0.00345  -0.00000    2   0.00400  -0.00281
       6   721  22  21.92621  -0.07379   0.00000    2   0.00400  -0.00281
       7   721  23  23.01811   0.01811  -0.00000    2   0.00400  -0.00281
       8   721  24  24.09863   0.09863  -0.00000    2   0.00400  -0.00281

     total energy       -3090.29934710

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750687
 *******************************************************************************

     rms-error for type  1:  V =  1.4950D-03     B =  4.6703D-04
     rms-error for type  2:  V =  3.5719D-03     B =  4.1014D-04
     rms-error for type  3:  V =  3.2968D-03     B =  5.4891D-04
     rms-error for type  4:  V =  4.3143D-03     B =  1.0079D-02
     rms-error for type  5:  V =  1.6875D-03     B =  5.4768D-04
     rms-error for type  6:  V =  1.9022D-03     B =  4.6364D-04
     rms-error for type  7:  V =  1.2822D-03     B =  3.0279D-04
     rms-error for type  8:  V =  3.3652D-03     B =  7.7949D-03
     iter.  22     average:  V =  4.3143D-03     B =  1.0079D-02

     execution time for last iteration        11.784 sec


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


 *******************************************************************************
  22 ERR 0.431E-02 0.101E-01 EF  0.69822  0.00004 D  32.811 M   0.0644  -0.0014
     ETOT      -3090.29934710    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391542     2     2    core     -
          Al     1  13   2  s  1/2      -6.754306     2     4    core     -
          Al     1  13   2  p  1/2      -3.997382
          Al     1  13   2  p  3/2      -3.965053     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628048     2     2    core     -
          Ti     2  22   2  s  1/2     -38.139694     2     4    core     -
          Ti     2  22   2  p  1/2     -31.695417
          Ti     2  22   2  p  3/2     -31.272424     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376442     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692199
          Ti     2  22   3  p  3/2      -1.644066     6    18    core     -

          V      3  23   1  s  1/2    -392.035756     2     2    core     -
          V      3  23   2  s  1/2     -42.991821     2     4    core     -
          V      3  23   2  p  1/2     -36.116079
          V      3  23   2  p  3/2     -35.595794     6    10    core     -
          V      3  23   3  s  1/2      -3.938610     2    12    core     -
          V      3  23   3  p  1/2      -2.082222
          V      3  23   3  p  3/2      -2.020769     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205704     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051651     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739772
          Cr     4  24   2  p  3/2     -40.106187     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492126     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461725
          Cr     4  24   3  p  3/2      -2.385009     6    18    core     -

          Al     5  13   1  s  1/2    -109.404589     2     2    core     -
          Al     5  13   2  s  1/2      -6.763929     2     4    core     -
          Al     5  13   2  p  1/2      -4.007121
          Al     5  13   2  p  3/2      -3.974775     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641525     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154279     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709882
          Ti     6  22   2  p  3/2     -31.286895     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387405     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702247
          Ti     6  22   3  p  3/2      -1.654023     6    18    core     -

          V      7  23   1  s  1/2    -392.048806     2     2    core     -
          V      7  23   2  s  1/2     -43.005164     2     4    core     -
          V      7  23   2  p  1/2     -36.129386
          V      7  23   2  p  3/2     -35.609101     6    10    core     -
          V      7  23   3  s  1/2      -3.949484     2    12    core     -
          V      7  23   3  p  1/2      -2.092462
          V      7  23   3  p  3/2      -2.030934     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214132     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059543     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747708
          Cr     8  24   2  p  3/2     -40.114119     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499055     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468309
          Cr     8  24   3  p  3/2      -2.391547     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39157398      -345272.029    -0.997
   1   1s1/2  1/2  -1   2    -109.39151048       345272.143     0.997
                                                      0.115    -0.000

   1   2s1/2 -1/2  -1  12      -6.75434404       -23339.907    -1.000
   1   2s1/2  1/2  -1   3      -6.75426821        23339.904     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96509955        -3544.530    -1.000
   1   2p3/2 -1/2  -2   4      -3.96506865        -1184.351    -0.331
   1   2p1/2 -1/2   1   5      -3.99736663        -6003.458     0.330
   1   2p3/2  1/2  -2   3      -3.96503782         1178.696     0.336
   1   2p1/2  1/2   1   3      -3.99739745         6009.101    -0.336
   1   2p3/2  3/2  -2   3      -3.96500704         3544.542     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    -355.62805292     -1761354.442    -0.992
   2   1s1/2  1/2  -1   2    -355.62804265      1761354.445     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13987457      -154127.288    -0.999
   2   2s1/2  1/2  -1   3     -38.13951425       154129.209     0.999
                                                      1.921    -0.000

   2   2p3/2 -3/2  -2  10     -31.27256784       -25845.870    -0.998
   2   2p3/2 -1/2  -2   3     -31.27247210        -8620.247    -0.332
   2   2p1/2 -1/2   1   5     -31.69537010       -45062.608     0.331
   2   2p3/2  1/2  -2   3     -31.27237640         8610.451     0.333
   2   2p1/2  1/2   1   3     -31.69546397        45072.073    -0.333
   2   2p3/2  3/2  -2   3     -31.27228075        25846.197     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37697240       -21228.641    -1.000
   2   3s1/2  1/2  -1   3      -3.37591141        21228.450     1.000
                                                     -0.190     0.000

   2   3p3/2 -3/2  -2  14      -1.64459319        -2968.136    -1.000
   2   3p3/2 -1/2  -2   4      -1.64423677        -1008.195    -0.314
   2   3p1/2 -1/2   1   5      -1.69202873        -5171.236     0.313
   2   3p3/2  1/2  -2   3      -1.64388559          971.706     0.352
   2   3p1/2  1/2   1   3      -1.69238028         5207.766    -0.352
   2   3p3/2  3/2  -2   3      -1.64353943         2968.086     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.720
                                      (S)             1.734
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000849

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03576574     -2023732.656    -0.991
   3   1s1/2  1/2  -1   2    -392.03574590      2023732.811     0.991
                                                      0.155    -0.000

   3   2s1/2 -1/2  -1   7     -42.99239562      -180153.382    -0.998
   3   2s1/2  1/2  -1   3     -42.99124627       180159.629     0.998
                                                      6.247    -0.000

   3   2p3/2 -3/2  -2   9     -35.59624831       -30275.233    -0.998
   3   2p3/2 -1/2  -2   3     -35.59594492       -10106.737    -0.331
   3   2p1/2 -1/2   1   5     -36.11593142       -52998.612     0.330
   3   2p3/2  1/2  -2   3     -35.59564187        10077.180     0.334
   3   2p1/2  1/2   1   3     -36.11622828        53027.098    -0.333
   3   2p3/2  3/2  -2   3     -35.59533917        30276.290     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94010635       -25393.236    -1.000
   3   3s1/2  1/2  -1   3      -3.93711379        25391.387     1.000
                                                     -1.848     0.000

   3   3p3/2 -3/2  -2  14      -2.02223639        -3600.559    -1.000
   3   3p3/2 -1/2  -2   4      -2.02122620        -1251.852    -0.290
   3   3p1/2 -1/2   1   5      -2.08176344        -6272.062     0.290
   3   3p3/2  1/2  -2   4      -2.02024872         1155.104     0.375
   3   3p1/2  1/2   1   4      -2.08274362         6369.224    -0.374
   3   3p3/2  3/2  -2   3      -2.01930098         3600.134     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.529
                                      (S)             4.554
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000900

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20570534     -2312159.542    -0.990
   4   1s1/2  1/2  -1   2    -430.20570220      2312158.685     0.990
                                                     -0.857     0.000

   4   2s1/2 -1/2  -1   7     -48.04890886      -209122.544    -0.998
   4   2s1/2  1/2  -1   3     -48.05439288       209091.736     0.998
                                                    -30.808     0.000

   4   2p3/2 -3/2  -2   9     -40.10404513       -35188.730    -0.998
   4   2p3/2 -1/2  -2   4     -40.10546702       -11662.878    -0.339
   4   2p1/2 -1/2   1   5     -40.74047658       -61945.593     0.338
   4   2p3/2  1/2  -2   3     -40.10689516        11795.864     0.327
   4   2p1/2  1/2   1   3     -40.73908044        61817.886    -0.326
   4   2p3/2  3/2  -2   3     -40.10832963        35183.530     0.998
                                                      0.079     0.000

   4   3s1/2 -1/2  -1  11      -4.48571461       -29933.364    -1.000
   4   3s1/2  1/2  -1   3      -4.49853849        29947.413     1.000
                                                     14.050    -0.000

   4   3p3/2 -3/2  -2  14      -2.37878985        -4283.136    -1.000
   4   3p3/2 -1/2  -2   4      -2.38251107        -1276.437    -0.465
   4   3p1/2 -1/2   1   5      -2.46423312        -7716.215     0.465
   4   3p3/2  1/2  -2   4      -2.38660895         1671.473     0.178
   4   3p1/2  1/2   1   4      -2.46011505         7318.005    -0.178
   4   3p3/2  3/2  -2   3      -2.39122764         4286.311     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -17.537
                                      (S)           -17.616
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001331

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40461854      -345274.057    -0.997
   5   1s1/2  1/2  -1   2    -109.40455970       345274.157     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.76396382       -23347.083    -1.000
   5   2s1/2  1/2  -1   3      -6.76389386        23347.081     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97481787        -3546.248    -1.000
   5   2p3/2 -1/2  -2   4      -3.97478942        -1184.699    -0.331
   5   2p1/2 -1/2   1   5      -4.00710667        -6006.563     0.331
   5   2p3/2  1/2  -2   3      -3.97476103         1179.490     0.336
   5   2p1/2  1/2   1   3      -4.00713505         6011.760    -0.335
   5   2p3/2  3/2  -2   3      -3.97473268         3546.260     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.098
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64153007     -1761353.550    -0.992
   6   1s1/2  1/2  -1   2    -355.64151951      1761353.577     0.992
                                                      0.027    -0.000

   6   2s1/2 -1/2  -1   8     -38.15449247      -154126.681    -0.999
   6   2s1/2  1/2  -1   3     -38.15406628       154128.963     0.999
                                                      2.282    -0.000

   6   2p3/2 -3/2  -2  10     -31.28706472       -25845.566    -0.998
   6   2p3/2 -1/2  -2   3     -31.28695142        -8621.056    -0.332
   6   2p1/2 -1/2   1   5     -31.70982652       -45061.247     0.331
   6   2p3/2  1/2  -2   3     -31.28683817         8609.464     0.333
   6   2p1/2  1/2   1   3     -31.70993761        45072.447    -0.333
   6   2p3/2  3/2  -2   3     -31.28672499        25845.954     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38803370       -21248.249    -1.000
   6   3s1/2  1/2  -1   3      -3.38677659        21248.019     1.000
                                                     -0.230     0.000

   6   3p3/2 -3/2  -2  14      -1.65464713        -2972.638    -1.000
   6   3p3/2 -1/2  -2   4      -1.65422362        -1013.296    -0.310
   6   3p1/2 -1/2   1   5      -1.70204615        -5175.301     0.310
   6   3p3/2  1/2  -2   4      -1.65380749          970.069     0.356
   6   3p1/2  1/2   1   4      -1.70246272         5218.577    -0.356
   6   3p3/2  3/2  -2   3      -1.65339836         2972.579     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.064
                                      (S)             2.079
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000934

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04881514     -2023732.841    -0.991
   7   1s1/2  1/2  -1   2    -392.04879630      2023733.022     0.991
                                                      0.181    -0.000

   7   2s1/2 -1/2  -1   7     -43.00580751      -180153.248    -0.998
   7   2s1/2  1/2  -1   3     -43.00451987       180160.266     0.998
                                                      7.017    -0.000

   7   2p3/2 -3/2  -2   9     -35.60960966       -30275.129    -0.998
   7   2p3/2 -1/2  -2   3     -35.60927001       -10108.497    -0.331
   7   2p1/2 -1/2   1   5     -36.12921986       -52996.826     0.330
   7   2p3/2  1/2  -2   3     -35.60893078        10075.413     0.334
   7   2p1/2  1/2   1   3     -36.12955213        53028.708    -0.333
   7   2p3/2  3/2  -2   3     -35.60859199        30276.316     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95115630       -25408.434    -1.000
   7   3s1/2  1/2  -1   3      -3.94781076        25406.305     1.000
                                                     -2.128     0.000

   7   3p3/2 -3/2  -2  14      -2.03257417        -3604.237    -1.000
   7   3p3/2 -1/2  -2   4      -2.03144132        -1259.569    -0.285
   7   3p1/2 -1/2   1   5      -2.09195389        -6271.732     0.284
   7   3p3/2  1/2  -2   4      -2.03034948         1151.473     0.379
   7   3p1/2  1/2   1   4      -2.09304883         6380.307    -0.379
   7   3p3/2  3/2  -2   3      -2.02929449         3603.747     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.044
                                      (S)             5.070
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000905

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21412328     -2312161.323    -0.990
   8   1s1/2  1/2  -1   2    -430.21414010      2312160.021     0.990
                                                     -1.302     0.000

   8   2s1/2 -1/2  -1   7     -48.05549694      -209130.586    -0.998
   8   2s1/2  1/2  -1   3     -48.06358887       209085.328     0.998
                                                    -45.258     0.000

   8   2p3/2 -3/2  -2   9     -40.11095411       -35190.147    -0.998
   8   2p3/2 -1/2  -2   4     -40.11305056       -11631.971    -0.341
   8   2p1/2 -1/2   1   5     -40.74875348       -61975.673     0.340
   8   2p3/2  1/2  -2   3     -40.11516060        11828.467     0.324
   8   2p1/2  1/2   1   3     -40.74669043        61786.933    -0.323
   8   2p3/2  3/2  -2   3     -40.11728450        35182.506     0.998
                                                      0.116     0.000

   8   3s1/2 -1/2  -1  11      -4.48958149       -29938.002    -1.000
   8   3s1/2  1/2  -1   3      -4.50852867        29958.155     1.000
                                                     20.153    -0.000

   8   3p3/2 -3/2  -2  14      -2.38234957        -4284.493    -1.000
   8   3p3/2 -1/2  -2   4      -2.38758061        -1231.888    -0.520
   8   3p1/2 -1/2   1   5      -2.47229081        -7765.594     0.519
   8   3p3/2  1/2  -2   4      -2.39356015         1822.484     0.098
   8   3p1/2  1/2   1   4      -2.46628231         7170.448    -0.098
   8   3p3/2  3/2  -2   3      -2.40074615         4289.044     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -26.291
                                      (S)           -26.407
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001787


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318195301
                  INT       -0.0318195301     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002441870
                  INT       -0.0002441870     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000027335
                  INT        0.0000027335     RAT   1.0000000000
 IT   2  charge   DNS       -0.0338282850
                  INT       -0.0338282850     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007183402
                  INT       -0.0007183402     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001242680
                  INT       -0.0001242680     RAT   1.0000000000
 IT   3  charge   DNS       -0.0107659953
                  INT       -0.0107659953     RAT   1.0000000000
 IT   3  spin     DNS       -0.0023613635
                  INT       -0.0023613635     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000241175
                  INT       -0.0000241175     RAT   1.0000000000
 IT   4  charge   DNS        0.0085561696
                  INT        0.0085561696     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004047115
                  INT       -0.0004047115     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000301130
                  INT        0.0000301130     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323819776
                  INT       -0.0323819776     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001837955
                  INT       -0.0001837955     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000050128
                  INT       -0.0000050128     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455877747
                  INT       -0.0455877747     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012131783
                  INT       -0.0012131783     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000585867
                  INT       -0.0000585867     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332433547
                  INT       -0.0332433547     RAT   1.0000000000
 IT   7  spin     DNS       -0.0024303595
                  INT       -0.0024303595     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000127644
                  INT       -0.0000127644     RAT   1.0000000000
 IT   8  charge   DNS       -0.0136129643
                  INT       -0.0136129643     RAT   1.0000000000
 IT   8  spin     DNS        0.0034016431
                  INT        0.0034016431     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001917501
                  INT       -0.0001917501     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003598234
 <SCF>:     TOTDOSEF    32.7817365594  TOTDOSEFX   32.7817365594

 <CHRDNS>:  TOTNOS       9.0003598234  DQ           0.0003598234
 <CHRDNS>:  TOTDOS      32.7817365594  TOTDOSX     32.7817365594


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00035982 els.
 E_F CORRECTION     -0.00001098
 NEW FERMI ENERGY    0.69821222


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1651   1.0505    0.0014  -0.0009  -0.00000  0.00000    -2.32 s      0.11
  p    1.7085   1.5373   -0.0140  -0.0037   0.00078  0.00000     0.02 ns     0.00
  d    1.6642   0.3310   -0.0037   0.0007  -0.00310 -0.00005    -0.01 cor    0.11
  f    0.3821   0.0600   -0.0037   0.0003  -0.00076  0.00001   -0.00
 sum   3.9200   2.9787   -0.0201  -0.0036  -0.00308 -0.00004    -2.31 v+c   -2.20
 E_band         1.28523259 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2048   0.5624   -0.0006  -0.0010   0.00000  0.00000    -5.18 s      1.73
  p    2.7899   0.6737   -0.0761  -0.0009   0.00104 -0.00003    -0.03 ns    -0.01
  d   16.2661   2.6001   -0.2934  -0.0165   0.01890 -0.00049    -0.05 cor    1.72
  f    0.4018   0.0668   -0.0039   0.0003  -0.00072  0.00001   -0.00
 sum  19.6627   3.9029   -0.3740  -0.0181   0.01922 -0.00051    -5.27 v+c   -3.55
 E_band         2.20324842 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2000   0.6047   -0.0002  -0.0014   0.00000  0.00000    -7.06 s      4.55
  p    2.6289   0.7385   -0.0674  -0.0019   0.00111 -0.00002    -0.00 ns    -0.02
  d   18.6053   3.5898   -0.1475  -0.0457   0.01935  0.00031     0.24 cor    4.53
  f    0.3865   0.0636   -0.0038   0.0003  -0.00071  0.00001   -0.00
 sum  21.8206   4.9966   -0.2189  -0.0488   0.01975  0.00029    -6.83 v+c   -2.30
 E_band         2.85282876 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.6367   -0.0007   0.0009   0.00000 -0.00000     6.18 s    -17.62
  p    2.5789   0.7774   -0.0715   0.0015   0.00126 -0.00005    -0.07 ns     0.08
  d   18.6566   4.6015   -0.6343   0.1233   0.07794 -0.00141    -1.04 cor  -17.54
  f    0.3718   0.0607   -0.0032   0.0004  -0.00067  0.00001   -0.00
 sum  21.8078   6.0762   -0.7097   0.1260   0.07854 -0.00145     5.07 v+c  -12.47
 E_band         3.49286509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2298   1.0440    0.0027  -0.0008  -0.00000  0.00000    -2.01 s      0.10
  p    1.6603   1.5402   -0.0113  -0.0033   0.00051  0.00001     0.02 ns     0.00
  d    1.9483   0.3576   -0.0257   0.0005  -0.00322 -0.00008    -0.01 cor    0.10
  f    0.3713   0.0617   -0.0071   0.0002  -0.00074  0.00000   -0.00
 sum   4.2096   3.0034   -0.0414  -0.0034  -0.00344 -0.00007    -2.00 v+c   -1.90
 E_band         1.27277241 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2343   0.5553    0.0003  -0.0010  -0.00000  0.00000    -4.63 s      2.08
  p    2.4268   0.7100   -0.0566  -0.0012   0.00076 -0.00001    -0.00 ns    -0.01
  d   13.3609   2.5929   -0.1404  -0.0180   0.00912 -0.00024    -0.00 cor    2.06
  f    0.4034   0.0680   -0.0075   0.0002  -0.00077 -0.00000   -0.00
 sum  16.4254   3.9262   -0.2042  -0.0201   0.00911 -0.00026    -4.64 v+c   -2.58
 E_band         2.17291056 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5965    0.0007  -0.0013  -0.00000  0.00000    -6.57 s      5.07
  p    2.3114   0.7705   -0.0498  -0.0021   0.00074 -0.00000     0.02 ns    -0.03
  d   17.8278   3.5863   -0.0480  -0.0475   0.00682  0.00038     0.26 cor    5.04
  f    0.3872   0.0649   -0.0074   0.0001  -0.00074 -0.00000   -0.00
 sum  20.7605   5.0182   -0.1045  -0.0507   0.00682  0.00038    -6.29 v+c   -1.24
 E_band         2.81800457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2385   0.6260    0.0002   0.0019  -0.00000 -0.00000    11.85 s    -26.41
  p    2.2894   0.8041   -0.0558   0.0028   0.00090 -0.00004    -0.08 ns     0.12
  d   21.0748   4.6063   -0.1484   0.2239   0.10751 -0.00298    -2.07 cor  -26.29
  f    0.3718   0.0620   -0.0065   0.0003  -0.00070  0.00000   -0.00
 sum  23.9745   6.0984   -0.2105   0.2288   0.10771 -0.00302     9.70 v+c  -16.60
 E_band         3.46626384 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7817   9.0000             0.0512           -0.00113
 E_band         4.88910913 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978728120392544     
 <SCF>:   QEL    21.902937347451946     
 <SCF>:   QEL    22.996603362838385     
 <SCF>:   QEL    24.076242182685558     
 <SCF>:   QEL    13.003447719947568     
 <SCF>:   QEL    21.926191749279031     
 <SCF>:   QEL    23.018154318511627     
 <SCF>:   QEL    24.098378644717101     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97873  -0.02127  -0.00000    1  -0.00395   0.00277
       2   721  22  21.90294  -0.09706   0.00000    1  -0.00395   0.00277
       3   721  23  22.99660  -0.00340   0.00000    1  -0.00395   0.00277
       4   721  24  24.07624   0.07624   0.00000    1  -0.00395   0.00277
       5   721  13  13.00345   0.00345   0.00000    2   0.00395  -0.00277
       6   721  22  21.92619  -0.07381  -0.00000    2   0.00395  -0.00277
       7   721  23  23.01815   0.01815   0.00000    2   0.00395  -0.00277
       8   721  24  24.09838   0.09838   0.00000    2   0.00395  -0.00277

     total energy       -3090.29937376

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750704
 *******************************************************************************

     rms-error for type  1:  V =  1.4423D-03     B =  5.4961D-04
     rms-error for type  2:  V =  1.7513D-03     B =  3.5177D-04
     rms-error for type  3:  V =  3.3038D-03     B =  2.4872D-04
     rms-error for type  4:  V =  1.3614D-03     B =  7.6765D-03
     rms-error for type  5:  V =  8.8875D-04     B =  5.2265D-04
     rms-error for type  6:  V =  3.0261D-04     B =  7.6371D-04
     rms-error for type  7:  V =  1.3473D-03     B =  8.6750D-04
     rms-error for type  8:  V =  1.5080D-03     B =  5.9160D-03
     iter.  23     average:  V =  3.3038D-03     B =  7.6765D-03

     execution time for last iteration        11.777 sec


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


 *******************************************************************************
  23 ERR 0.330E-02 0.768E-02 EF  0.69821 -0.00001 D  32.782 M   0.0512  -0.0011
     ETOT      -3090.29937376    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391531     2     2    core     -
          Al     1  13   2  s  1/2      -6.754175     2     4    core     -
          Al     1  13   2  p  1/2      -3.997264
          Al     1  13   2  p  3/2      -3.964935     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628271     2     2    core     -
          Ti     2  22   2  s  1/2     -38.139808     2     4    core     -
          Ti     2  22   2  p  1/2     -31.695546
          Ti     2  22   2  p  3/2     -31.272552     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376435     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692190
          Ti     2  22   3  p  3/2      -1.644057     6    18    core     -

          V      3  23   1  s  1/2    -392.036001     2     2    core     -
          V      3  23   2  s  1/2     -42.991961     2     4    core     -
          V      3  23   2  p  1/2     -36.116235
          V      3  23   2  p  3/2     -35.595948     6    10    core     -
          V      3  23   3  s  1/2      -3.938611     2    12    core     -
          V      3  23   3  p  1/2      -2.082220
          V      3  23   3  p  3/2      -2.020765     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206062     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051873     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740014
          Cr     4  24   2  p  3/2     -40.106427     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492121     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461717
          Cr     4  24   3  p  3/2      -2.384999     6    18    core     -

          Al     5  13   1  s  1/2    -109.404566     2     2    core     -
          Al     5  13   2  s  1/2      -6.763794     2     4    core     -
          Al     5  13   2  p  1/2      -4.006999
          Al     5  13   2  p  3/2      -3.974653     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641725     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154380     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709996
          Ti     6  22   2  p  3/2     -31.287008     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387402     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702243
          Ti     6  22   3  p  3/2      -1.654018     6    18    core     -

          V      7  23   1  s  1/2    -392.049018     2     2    core     -
          V      7  23   2  s  1/2     -43.005281     2     4    core     -
          V      7  23   2  p  1/2     -36.129517
          V      7  23   2  p  3/2     -35.609231     6    10    core     -
          V      7  23   3  s  1/2      -3.949483     2    12    core     -
          V      7  23   3  p  1/2      -2.092459
          V      7  23   3  p  3/2      -2.030931     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214462     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059743     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747927
          Cr     8  24   2  p  3/2     -40.114337     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499044     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468296
          Cr     8  24   3  p  3/2      -2.391534     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39156238      -345272.046    -0.997
   1   1s1/2  1/2  -1   2    -109.39149923       345272.159     0.997
                                                      0.114    -0.000

   1   2s1/2 -1/2  -1  12      -6.75421224       -23339.982    -1.000
   1   2s1/2  1/2  -1   3      -6.75413682        23339.979     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96498064        -3544.549    -1.000
   1   2p3/2 -1/2  -2   4      -3.96494992        -1184.342    -0.331
   1   2p1/2 -1/2   1   5      -3.99724827        -6003.507     0.330
   1   2p3/2  1/2  -2   3      -3.96491925         1178.718     0.336
   1   2p1/2  1/2   1   3      -3.99727892         6009.119    -0.336
   1   2p3/2  3/2  -2   3      -3.96488865         3544.562     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (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    -355.62827570     -1761354.542    -0.992
   2   1s1/2  1/2  -1   2    -355.62826543      1761354.545     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13998709      -154127.529    -0.999
   2   2s1/2  1/2  -1   3     -38.13962964       154129.434     0.999
                                                      1.905    -0.000

   2   2p3/2 -3/2  -2  10     -31.27269435       -25845.924    -0.998
   2   2p3/2 -1/2  -2   3     -31.27259936        -8620.226    -0.332
   2   2p1/2 -1/2   1   5     -31.69549906       -45062.736     0.331
   2   2p3/2  1/2  -2   3     -31.27250442         8610.507     0.333
   2   2p1/2  1/2   1   3     -31.69559220        45072.127    -0.333
   2   2p3/2  3/2  -2   3     -31.27240951        25846.249     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37696152       -21228.825    -1.000
   2   3s1/2  1/2  -1   3      -3.37590902        21228.636     1.000
                                                     -0.189     0.000

   2   3p3/2 -3/2  -2  14      -1.64457950        -2968.169    -1.000
   2   3p3/2 -1/2  -2   4      -1.64422597        -1008.052    -0.314
   2   3p1/2 -1/2   1   5      -1.69202114        -5171.450     0.314
   2   3p3/2  1/2  -2   3      -1.64387760          971.854     0.352
   2   3p1/2  1/2   1   3      -1.69236988         5207.688    -0.352
   2   3p3/2  3/2  -2   3      -1.64353416         2968.119     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.706
                                      (S)             1.719
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000843

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03601127     -2023732.749    -0.991
   3   1s1/2  1/2  -1   2    -392.03599149      2023732.903     0.991
                                                      0.154    -0.000

   3   2s1/2 -1/2  -1   7     -42.99253214      -180153.654    -0.998
   3   2s1/2  1/2  -1   3     -42.99139071       180159.858     0.998
                                                      6.204    -0.000

   3   2p3/2 -3/2  -2   9     -35.59639962       -30275.292    -0.998
   3   2p3/2 -1/2  -2   3     -35.59609832       -10106.653    -0.331
   3   2p1/2 -1/2   1   5     -36.11608792       -52998.806     0.330
   3   2p3/2  1/2  -2   3     -35.59579735        10077.299     0.334
   3   2p1/2  1/2   1   3     -36.11638274        53027.096    -0.333
   3   2p3/2  3/2  -2   3     -35.59549672        30276.342     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94009660       -25393.493    -1.000
   3   3s1/2  1/2  -1   3      -3.93712457        25391.658     1.000
                                                     -1.835     0.000

   3   3p3/2 -3/2  -2  14      -2.02222275        -3600.607    -1.000
   3   3p3/2 -1/2  -2   4      -2.02121970        -1251.491    -0.290
   3   3p1/2 -1/2   1   5      -2.08176366        -6272.529     0.290
   3   3p3/2  1/2  -2   4      -2.02024891         1155.407     0.374
   3   3p1/2  1/2   1   4      -2.08273714         6369.024    -0.374
   3   3p3/2  3/2  -2   3      -2.01930745         3600.185     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.498
                                      (S)             4.522
  *********************************************************


          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    -430.20606304     -2312159.704    -0.990
   4   1s1/2  1/2  -1   2    -430.20606069      2312158.842     0.990
                                                     -0.863     0.000

   4   2s1/2 -1/2  -1   7     -48.04911944      -209122.980    -0.998
   4   2s1/2  1/2  -1   3     -48.05462586       209092.055     0.998
                                                    -30.926     0.000

   4   2p3/2 -3/2  -2   9     -40.10427633       -35188.819    -0.998
   4   2p3/2 -1/2  -2   4     -40.10570413       -11662.633    -0.339
   4   2p1/2 -1/2   1   5     -40.74072124       -61945.991     0.338
   4   2p3/2  1/2  -2   3     -40.10713822        11796.173     0.327
   4   2p1/2  1/2   1   3     -40.73931926        61817.750    -0.326
   4   2p3/2  3/2  -2   3     -40.10857869        35183.599     0.998
                                                      0.079     0.000

   4   3s1/2 -1/2  -1  11      -4.48568104       -29933.756    -1.000
   4   3s1/2  1/2  -1   3      -4.49856055        29947.828     1.000
                                                     14.072    -0.000

   4   3p3/2 -3/2  -2  14      -2.37875310        -4283.205    -1.000
   4   3p3/2 -1/2  -2   4      -2.38248903        -1275.970    -0.466
   4   3p1/2 -1/2   1   5      -2.46423803        -7716.837     0.466
   4   3p3/2  1/2  -2   4      -2.38660461         1672.786     0.178
   4   3p1/2  1/2   1   4      -2.46010222         7316.841    -0.177
   4   3p3/2  3/2  -2   3      -2.39124591         4286.385     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -17.637
                                      (S)           -17.716
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001340

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40459532      -345274.067    -0.997
   5   1s1/2  1/2  -1   2    -109.40453683       345274.167     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.76382928       -23347.148    -1.000
   5   2s1/2  1/2  -1   3      -6.76375972        23347.146     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97469573        -3546.265    -1.000
   5   2p3/2 -1/2  -2   4      -3.97466745        -1184.689    -0.331
   5   2p1/2 -1/2   1   5      -4.00698505        -6006.608     0.331
   5   2p3/2  1/2  -2   3      -3.97463922         1179.511     0.336
   5   2p1/2  1/2   1   3      -4.00701326         6011.774    -0.335
   5   2p3/2  3/2  -2   3      -3.97461103         3546.277     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.097
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64173065     -1761353.637    -0.992
   6   1s1/2  1/2  -1   2    -355.64172007      1761353.664     0.992
                                                      0.027    -0.000

   6   2s1/2 -1/2  -1   8     -38.15459149      -154126.900    -0.999
   6   2s1/2  1/2  -1   3     -38.15416904       154129.161     0.999
                                                      2.261    -0.000

   6   2p3/2 -3/2  -2  10     -31.28717672       -25845.616    -0.998
   6   2p3/2 -1/2  -2   3     -31.28706440        -8621.022    -0.332
   6   2p1/2 -1/2   1   5     -31.70994134       -45061.378     0.331
   6   2p3/2  1/2  -2   3     -31.28695213         8609.530     0.333
   6   2p1/2  1/2   1   3     -31.71005146        45072.481    -0.333
   6   2p3/2  3/2  -2   3     -31.28683993        25846.000     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38802498       -21248.398    -1.000
   6   3s1/2  1/2  -1   3      -3.38677888        21248.170     1.000
                                                     -0.228     0.000

   6   3p3/2 -3/2  -2  14      -1.65463666        -2972.664    -1.000
   6   3p3/2 -1/2  -2   4      -1.65421691        -1013.102    -0.310
   6   3p1/2 -1/2   1   5      -1.70204327        -5175.550     0.310
   6   3p3/2  1/2  -2   4      -1.65380441          970.252     0.356
   6   3p1/2  1/2   1   4      -1.70245621         5218.448    -0.356
   6   3p3/2  3/2  -2   3      -1.65339879         2972.605     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.046
                                      (S)             2.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000927

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04902749     -2023732.922    -0.991
   7   1s1/2  1/2  -1   2    -392.04900869      2023733.101     0.991
                                                      0.180    -0.000

   7   2s1/2 -1/2  -1   7     -43.00591953      -180153.498    -0.998
   7   2s1/2  1/2  -1   3     -43.00464283       180160.455     0.998
                                                      6.957    -0.000

   7   2p3/2 -3/2  -2   9     -35.60973546       -30275.183    -0.998
   7   2p3/2 -1/2  -2   3     -35.60939868       -10108.373    -0.331
   7   2p1/2 -1/2   1   5     -36.12935230       -52997.047     0.330
   7   2p3/2  1/2  -2   3     -35.60906233        10075.568     0.334
   7   2p1/2  1/2   1   3     -36.12968176        53028.659    -0.333
   7   2p3/2  3/2  -2   3     -35.60872640        30276.360     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95114126       -25408.639    -1.000
   7   3s1/2  1/2  -1   3      -3.94782398        25406.530     1.000
                                                     -2.109     0.000

   7   3p3/2 -3/2  -2  14      -2.03255656        -3604.274    -1.000
   7   3p3/2 -1/2  -2   4      -2.03143360        -1259.055    -0.285
   7   3p1/2 -1/2   1   5      -2.09195475        -6272.330     0.285
   7   3p3/2  1/2  -2   4      -2.03035094         1151.872     0.379
   7   3p1/2  1/2   1   4      -2.09304048         6379.988    -0.379
   7   3p3/2  3/2  -2   3      -2.02930453         3603.789     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.002
                                      (S)             5.028
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000897

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21445337     -2312161.476    -0.990
   8   1s1/2  1/2  -1   2    -430.21447091      2312160.170     0.990
                                                     -1.306     0.000

   8   2s1/2 -1/2  -1   7     -48.05569025      -209130.978    -0.998
   8   2s1/2  1/2  -1   3     -48.06379656       209085.647     0.998
                                                    -45.331     0.000

   8   2p3/2 -3/2  -2   9     -40.11116631       -35190.228    -0.998
   8   2p3/2 -1/2  -2   4     -40.11326656       -11631.821    -0.341
   8   2p1/2 -1/2   1   5     -40.74897486       -61975.970     0.340
   8   2p3/2  1/2  -2   3     -40.11538045        11828.676     0.324
   8   2p1/2  1/2   1   3     -40.74690804        61786.884    -0.323
   8   2p3/2  3/2  -2   3     -40.11750824        35182.574     0.998
                                                      0.116     0.000

   8   3s1/2 -1/2  -1  11      -4.48955223       -29938.362    -1.000
   8   3s1/2  1/2  -1   3      -4.50853604        29958.520     1.000
                                                     20.158    -0.000

   8   3p3/2 -3/2  -2  14      -2.38231776        -4284.555    -1.000
   8   3p3/2 -1/2  -2   4      -2.38755759        -1231.678    -0.520
   8   3p1/2 -1/2   1   5      -2.47228792        -7765.938     0.520
   8   3p3/2  1/2  -2   4      -2.39354842         1823.490     0.098
   8   3p1/2  1/2   1   4      -2.46626812         7169.575    -0.098
   8   3p3/2  3/2  -2   3      -2.40075087         4289.107     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.363
                                      (S)           -26.479
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001793


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318171787
                  INT       -0.0318171787     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002452914
                  INT       -0.0002452914     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000027818
                  INT        0.0000027818     RAT   1.0000000000
 IT   2  charge   DNS       -0.0338505207
                  INT       -0.0338505207     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007126207
                  INT       -0.0007126207     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001250981
                  INT       -0.0001250981     RAT   1.0000000000
 IT   3  charge   DNS       -0.0107776870
                  INT       -0.0107776870     RAT   1.0000000000
 IT   3  spin     DNS       -0.0023583979
                  INT       -0.0023583979     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000248710
                  INT       -0.0000248710     RAT   1.0000000000
 IT   4  charge   DNS        0.0085581897
                  INT        0.0085581897     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004004253
                  INT       -0.0004004253     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000299443
                  INT        0.0000299443     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323808362
                  INT       -0.0323808362     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001842085
                  INT       -0.0001842085     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000049864
                  INT       -0.0000049864     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455932452
                  INT       -0.0455932452     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012141477
                  INT       -0.0012141477     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000590557
                  INT       -0.0000590557     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332439600
                  INT       -0.0332439600     RAT   1.0000000000
 IT   7  spin     DNS       -0.0024335775
                  INT       -0.0024335775     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000133400
                  INT       -0.0000133400     RAT   1.0000000000
 IT   8  charge   DNS       -0.0136084786
                  INT       -0.0136084786     RAT   1.0000000000
 IT   8  spin     DNS        0.0034006895
                  INT        0.0034006895     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001923326
                  INT       -0.0001923326     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9996086872
 <SCF>:     TOTDOSEF    32.7894052544  TOTDOSEFX   32.7894052544

 <CHRDNS>:  TOTNOS       8.9996086872  DQ          -0.0003913128
 <CHRDNS>:  TOTDOS      32.7894052544  TOTDOSX     32.7894052544


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00039131 els.
 E_F CORRECTION      0.00001193
 NEW FERMI ENERGY    0.69822416


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1652   1.0505    0.0013  -0.0009  -0.00000  0.00000    -2.33 s      0.11
  p    1.7091   1.5373   -0.0143  -0.0037   0.00078  0.00000     0.02 ns     0.00
  d    1.6643   0.3310   -0.0037   0.0007  -0.00311 -0.00005    -0.01 cor    0.11
  f    0.3821   0.0600   -0.0038   0.0003  -0.00076  0.00001   -0.00
 sum   3.9207   2.9787   -0.0205  -0.0036  -0.00309 -0.00004    -2.33 v+c   -2.22
 E_band         1.28526414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2049   0.5624   -0.0006  -0.0010   0.00000  0.00000    -5.19 s      1.72
  p    2.7909   0.6737   -0.0766  -0.0009   0.00104 -0.00003    -0.03 ns    -0.01
  d   16.2686   2.6000   -0.2946  -0.0164   0.01888 -0.00049    -0.05 cor    1.71
  f    0.4019   0.0668   -0.0039   0.0003  -0.00072  0.00001   -0.00
 sum  19.6663   3.9028   -0.3757  -0.0181   0.01920 -0.00052    -5.28 v+c   -3.57
 E_band         2.20323474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2000   0.6047   -0.0002  -0.0014   0.00000  0.00000    -7.06 s      4.52
  p    2.6300   0.7385   -0.0679  -0.0019   0.00111 -0.00002    -0.01 ns    -0.02
  d   18.6111   3.5897   -0.1497  -0.0456   0.01948  0.00030     0.24 cor    4.50
  f    0.3865   0.0636   -0.0039   0.0003  -0.00071  0.00001   -0.00
 sum  21.8276   4.9965   -0.2217  -0.0486   0.01988  0.00029    -6.83 v+c   -2.33
 E_band         2.85284330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.6367   -0.0007   0.0009   0.00000 -0.00000     6.23 s    -17.72
  p    2.5799   0.7774   -0.0721   0.0015   0.00127 -0.00005    -0.07 ns     0.08
  d   18.6622   4.6015   -0.6390   0.1239   0.07829 -0.00141    -1.04 cor  -17.64
  f    0.3719   0.0607   -0.0032   0.0004  -0.00067  0.00001   -0.00
 sum  21.8145   6.0763   -0.7150   0.1267   0.07889 -0.00145     5.11 v+c  -12.53
 E_band         3.49293637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2298   1.0440    0.0027  -0.0008  -0.00000  0.00000    -2.03 s      0.10
  p    1.6608   1.5402   -0.0115  -0.0033   0.00051  0.00001     0.02 ns     0.00
  d    1.9484   0.3576   -0.0258   0.0005  -0.00324 -0.00008    -0.01 cor    0.10
  f    0.3713   0.0617   -0.0071   0.0002  -0.00074  0.00000   -0.00
 sum   4.2103   3.0035   -0.0418  -0.0034  -0.00346 -0.00007    -2.02 v+c   -1.92
 E_band         1.27280881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2343   0.5553    0.0003  -0.0010  -0.00000  0.00000    -4.64 s      2.06
  p    2.4278   0.7100   -0.0571  -0.0012   0.00076 -0.00001    -0.00 ns    -0.01
  d   13.3631   2.5929   -0.1419  -0.0180   0.00914 -0.00025    -0.00 cor    2.05
  f    0.4035   0.0680   -0.0076   0.0002  -0.00077 -0.00000   -0.00
 sum  16.4287   3.9262   -0.2063  -0.0200   0.00913 -0.00026    -4.65 v+c   -2.61
 E_band         2.17297015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5965    0.0006  -0.0013  -0.00000  0.00000    -6.56 s      5.03
  p    2.3123   0.7705   -0.0503  -0.0021   0.00075 -0.00000     0.02 ns    -0.03
  d   17.8314   3.5863   -0.0495  -0.0473   0.00691  0.00038     0.26 cor    5.00
  f    0.3872   0.0649   -0.0074   0.0001  -0.00075 -0.00000   -0.00
 sum  20.7650   5.0182   -0.1065  -0.0505   0.00691  0.00037    -6.29 v+c   -1.28
 E_band         2.81807438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2386   0.6261    0.0001   0.0019  -0.00000 -0.00000    11.88 s    -26.48
  p    2.2902   0.8041   -0.0563   0.0028   0.00091 -0.00004    -0.08 ns     0.12
  d   21.0782   4.6062   -0.1502   0.2243   0.10770 -0.00299    -2.08 cor  -26.36
  f    0.3719   0.0620   -0.0065   0.0003  -0.00071  0.00000   -0.00
 sum  23.9789   6.0984   -0.2129   0.2292   0.10790 -0.00303     9.72 v+c  -16.64
 E_band         3.46632943 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7894   9.0000             0.0516           -0.00113
 E_band         4.88920020 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978733126784221     
 <SCF>:   QEL    21.902838458055289     
 <SCF>:   QEL    22.996519613285475     
 <SCF>:   QEL    24.076277422250751     
 <SCF>:   QEL    13.003469057051976     
 <SCF>:   QEL    21.926221784562735     
 <SCF>:   QEL    23.018170734821005     
 <SCF>:   QEL    24.098404823988435     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97873  -0.02127  -0.00000    1  -0.00397   0.00278
       2   721  22  21.90284  -0.09716  -0.00000    1  -0.00397   0.00278
       3   721  23  22.99652  -0.00348   0.00000    1  -0.00397   0.00278
       4   721  24  24.07628   0.07628  -0.00000    1  -0.00397   0.00278
       5   721  13  13.00347   0.00347   0.00000    2   0.00397  -0.00278
       6   721  22  21.92622  -0.07378   0.00000    2   0.00397  -0.00278
       7   721  23  23.01817   0.01817   0.00000    2   0.00397  -0.00278
       8   721  24  24.09840   0.09840   0.00000    2   0.00397  -0.00278

     total energy       -3090.29937277

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750706
 *******************************************************************************

     rms-error for type  1:  V =  8.8902D-04     B =  5.3144D-04
     rms-error for type  2:  V =  5.2049D-04     B =  3.3396D-04
     rms-error for type  3:  V =  2.1868D-03     B =  2.1937D-04
     rms-error for type  4:  V =  7.0736D-04     B =  7.7817D-03
     rms-error for type  5:  V =  5.2105D-04     B =  5.0734D-04
     rms-error for type  6:  V =  1.9102D-04     B =  7.3064D-04
     rms-error for type  7:  V =  1.0518D-03     B =  8.2244D-04
     rms-error for type  8:  V =  1.2180D-03     B =  6.0100D-03
     iter.  24     average:  V =  2.1868D-03     B =  7.7817D-03

     execution time for last iteration        11.788 sec


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


 *******************************************************************************
  24 ERR 0.219E-02 0.778E-02 EF  0.69822  0.00001 D  32.789 M   0.0516  -0.0011
     ETOT      -3090.29937277    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391586     2     2    core     -
          Al     1  13   2  s  1/2      -6.754242     2     4    core     -
          Al     1  13   2  p  1/2      -3.997326
          Al     1  13   2  p  3/2      -3.964998     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628336     2     2    core     -
          Ti     2  22   2  s  1/2     -38.139821     2     4    core     -
          Ti     2  22   2  p  1/2     -31.695564
          Ti     2  22   2  p  3/2     -31.272570     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376441     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692198
          Ti     2  22   3  p  3/2      -1.644064     6    18    core     -

          V      3  23   1  s  1/2    -392.036131     2     2    core     -
          V      3  23   2  s  1/2     -42.992017     2     4    core     -
          V      3  23   2  p  1/2     -36.116299
          V      3  23   2  p  3/2     -35.596011     6    10    core     -
          V      3  23   3  s  1/2      -3.938624     2    12    core     -
          V      3  23   3  p  1/2      -2.082233
          V      3  23   3  p  3/2      -2.020779     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206317     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051979     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740139
          Cr     4  24   2  p  3/2     -40.106552     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492144     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461739
          Cr     4  24   3  p  3/2      -2.385021     6    18    core     -

          Al     5  13   1  s  1/2    -109.404627     2     2    core     -
          Al     5  13   2  s  1/2      -6.763869     2     4    core     -
          Al     5  13   2  p  1/2      -4.007069
          Al     5  13   2  p  3/2      -3.974723     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641779     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154390     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710010
          Ti     6  22   2  p  3/2     -31.287022     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387411     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702253
          Ti     6  22   3  p  3/2      -1.654028     6    18    core     -

          V      7  23   1  s  1/2    -392.049122     2     2    core     -
          V      7  23   2  s  1/2     -43.005324     2     4    core     -
          V      7  23   2  p  1/2     -36.129566
          V      7  23   2  p  3/2     -35.609280     6    10    core     -
          V      7  23   3  s  1/2      -3.949497     2    12    core     -
          V      7  23   3  p  1/2      -2.092474
          V      7  23   3  p  3/2      -2.030945     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214692     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059837     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748039
          Cr     8  24   2  p  3/2     -40.114447     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499071     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468323
          Cr     8  24   3  p  3/2      -2.391560     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39161648      -345272.103    -0.997
   1   1s1/2  1/2  -1   2    -109.39155601       345272.213     0.997
                                                      0.110    -0.000

   1   2s1/2 -1/2  -1  12      -6.75427857       -23339.959    -1.000
   1   2s1/2  1/2  -1   3      -6.75420632        23339.956     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96504169        -3544.545    -1.000
   1   2p3/2 -1/2  -2   4      -3.96501224        -1184.224    -0.331
   1   2p1/2 -1/2   1   5      -3.99731181        -6003.617     0.331
   1   2p3/2  1/2  -2   3      -3.96498284         1178.832     0.336
   1   2p1/2  1/2   1   3      -3.99734119         6008.997    -0.335
   1   2p3/2  3/2  -2   3      -3.96495349         3544.558     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.107
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62834121     -1761354.636    -0.992
   2   1s1/2  1/2  -1   2    -355.62833108      1761354.642     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.13999860      -154127.627    -0.999
   2   2s1/2  1/2  -1   3     -38.13964381       154129.519     0.999
                                                      1.892    -0.000

   2   2p3/2 -3/2  -2  10     -31.27271116       -25845.946    -0.998
   2   2p3/2 -1/2  -2   3     -31.27261686        -8620.198    -0.332
   2   2p1/2 -1/2   1   5     -31.69551762       -45062.806     0.331
   2   2p3/2  1/2  -2   3     -31.27252260         8610.549     0.333
   2   2p1/2  1/2   1   3     -31.69561008        45072.129    -0.333
   2   2p3/2  3/2  -2   3     -31.27242838        25846.268     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37696393       -21228.770    -1.000
   2   3s1/2  1/2  -1   3      -3.37591859        21228.582     1.000
                                                     -0.187     0.000

   2   3p3/2 -3/2  -2  14      -1.64458340        -2968.159    -1.000
   2   3p3/2 -1/2  -2   4      -1.64423227        -1007.919    -0.314
   2   3p1/2 -1/2   1   5      -1.69202948        -5171.562     0.314
   2   3p3/2  1/2  -2   3      -1.64388623          971.964     0.352
   2   3p1/2  1/2   1   3      -1.69237588         5207.556    -0.352
   2   3p3/2  3/2  -2   3      -1.64354507         2968.110     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.698
                                      (S)             1.711
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000840

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03614020     -2023732.875    -0.991
   3   1s1/2  1/2  -1   2    -392.03612104      2023733.031     0.991
                                                      0.156    -0.000

   3   2s1/2 -1/2  -1   7     -42.99259045      -180153.789    -0.998
   3   2s1/2  1/2  -1   3     -42.99144264       180160.033     0.998
                                                      6.244    -0.000

   3   2p3/2 -3/2  -2   9     -35.59646504       -30275.322    -0.998
   3   2p3/2 -1/2  -2   3     -35.59616212       -10106.743    -0.331
   3   2p1/2 -1/2   1   5     -36.11615078       -52998.789     0.330
   3   2p3/2  1/2  -2   3     -35.59585953        10077.232     0.334
   3   2p1/2  1/2   1   3     -36.11644718        53027.230    -0.333
   3   2p3/2  3/2  -2   3     -35.59555729        30276.379     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94011857       -25393.509    -1.000
   3   3s1/2  1/2  -1   3      -3.93712976        25391.656     1.000
                                                     -1.853     0.000

   3   3p3/2 -3/2  -2  14      -2.02224432        -3600.612    -1.000
   3   3p3/2 -1/2  -2   4      -2.02123552        -1251.796    -0.290
   3   3p1/2 -1/2   1   5      -2.08177483        -6272.227     0.290
   3   3p3/2  1/2  -2   4      -2.02025935         1155.177     0.375
   3   3p1/2  1/2   1   4      -2.08275371         6369.261    -0.374
   3   3p3/2  3/2  -2   3      -2.01931283         3600.185     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.522
                                      (S)             4.546
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000898

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20631819     -2312159.890    -0.990
   4   1s1/2  1/2  -1   2    -430.20631489      2312159.083     0.990
                                                     -0.807     0.000

   4   2s1/2 -1/2  -1   7     -48.04939415      -209122.369    -0.998
   4   2s1/2  1/2  -1   3     -48.05456471       209093.318     0.998
                                                    -29.050     0.000

   4   2p3/2 -3/2  -2   9     -40.10453196       -35188.733    -0.998
   4   2p3/2 -1/2  -2   4     -40.10587287       -11666.658    -0.338
   4   2p1/2 -1/2   1   5     -40.74080328       -61942.277     0.337
   4   2p3/2  1/2  -2   3     -40.10721933        11792.038     0.327
   4   2p1/2  1/2   1   3     -40.73948698        61821.875    -0.326
   4   2p3/2  3/2  -2   3     -40.10857142        35183.830     0.998
                                                      0.074     0.000

   4   3s1/2 -1/2  -1  11      -4.48609920       -29934.211    -1.000
   4   3s1/2  1/2  -1   3      -4.49818858        29947.478     1.000
                                                     13.267    -0.000

   4   3p3/2 -3/2  -2  14      -2.37915896        -4283.311    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268845        -1282.968    -0.458
   4   3p1/2 -1/2   1   5      -2.46408183        -7709.778     0.458
   4   3p3/2  1/2  -2   4      -2.38655633         1654.943     0.188
   4   3p1/2  1/2   1   4      -2.46019488         7334.805    -0.187
   4   3p3/2  3/2  -2   3      -2.39088358         4286.309     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -16.516
                                      (S)           -16.591
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001254

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40465490      -345274.123    -0.997
   5   1s1/2  1/2  -1   2    -109.40459936       345274.219     0.997
                                                      0.096    -0.000

   5   2s1/2 -1/2  -1  12      -6.76390236       -23347.125    -1.000
   5   2s1/2  1/2  -1   3      -6.76383620        23347.124     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97476332        -3546.261    -1.000
   5   2p3/2 -1/2  -2   4      -3.97473639        -1184.563    -0.331
   5   2p1/2 -1/2   1   5      -4.00705529        -6006.725     0.331
   5   2p3/2  1/2  -2   3      -3.97470951         1179.633     0.335
   5   2p1/2  1/2   1   3      -4.00708216         6011.644    -0.335
   5   2p3/2  3/2  -2   3      -3.97468268         3546.272     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.095
                                      (S)             0.095
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64178375     -1761353.723    -0.992
   6   1s1/2  1/2  -1   2    -355.64177343      1761353.752     0.992
                                                      0.029    -0.000

   6   2s1/2 -1/2  -1   8     -38.15459689      -154126.996    -0.999
   6   2s1/2  1/2  -1   3     -38.15418322       154129.211     0.999
                                                      2.215    -0.000

   6   2p3/2 -3/2  -2  10     -31.28718689       -25845.636    -0.998
   6   2p3/2 -1/2  -2   3     -31.28707689        -8620.908    -0.332
   6   2p1/2 -1/2   1   5     -31.70995644       -45061.522     0.331
   6   2p3/2  1/2  -2   3     -31.28696695         8609.654     0.333
   6   2p1/2  1/2   1   3     -31.71006428        45072.396    -0.333
   6   2p3/2  3/2  -2   3     -31.28685706        25846.013     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38802181       -21248.340    -1.000
   6   3s1/2  1/2  -1   3      -3.38680077        21248.118     1.000
                                                     -0.222     0.000

   6   3p3/2 -3/2  -2  14      -1.65463471        -2972.654    -1.000
   6   3p3/2 -1/2  -2   4      -1.65422348        -1012.640    -0.311
   6   3p1/2 -1/2   1   5      -1.70205736        -5175.994     0.310
   6   3p3/2  1/2  -2   4      -1.65381920          970.646     0.355
   6   3p1/2  1/2   1   4      -1.70246206         5218.035    -0.355
   6   3p3/2  3/2  -2   3      -1.65342153         2972.597     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      2.008
                                      (S)             2.022
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000913

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04913134     -2023733.036    -0.991
   7   1s1/2  1/2  -1   2    -392.04911337      2023733.215     0.991
                                                      0.180    -0.000

   7   2s1/2 -1/2  -1   7     -43.00595915      -180153.637    -0.998
   7   2s1/2  1/2  -1   3     -43.00468809       180160.569     0.998
                                                      6.932    -0.000

   7   2p3/2 -3/2  -2   9     -35.60978187       -30275.213    -0.998
   7   2p3/2 -1/2  -2   3     -35.60944666       -10108.305    -0.331
   7   2p1/2 -1/2   1   5     -36.12940234       -52997.170     0.330
   7   2p3/2  1/2  -2   3     -35.60911186        10075.653     0.334
   7   2p1/2  1/2   1   3     -36.12973027        53028.634    -0.333
   7   2p3/2  3/2  -2   3     -35.60877749        30276.386     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95114851       -25408.624    -1.000
   7   3s1/2  1/2  -1   3      -3.94784572        25406.515     1.000
                                                     -2.108     0.000

   7   3p3/2 -3/2  -2  14      -2.03256396        -3604.273    -1.000
   7   3p3/2 -1/2  -2   4      -2.03144616        -1258.780    -0.285
   7   3p1/2 -1/2   1   5      -2.09197142        -6272.603     0.285
   7   3p3/2  1/2  -2   4      -2.03036830         1152.074     0.379
   7   3p1/2  1/2   1   4      -2.09305235         6379.784    -0.379
   7   3p3/2  3/2  -2   3      -2.02932637         3603.788     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.978
                                      (S)             5.003
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000893

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21468383     -2312161.655    -0.990
   8   1s1/2  1/2  -1   2    -430.21470074      2312160.391     0.990
                                                     -1.264     0.000

   8   2s1/2 -1/2  -1   7     -48.05591016      -209130.569    -0.998
   8   2s1/2  1/2  -1   3     -48.06376449       209086.644     0.998
                                                    -43.925     0.000

   8   2p3/2 -3/2  -2   9     -40.11137466       -35190.175    -0.998
   8   2p3/2 -1/2  -2   4     -40.11341001       -11634.816    -0.341
   8   2p1/2 -1/2   1   5     -40.74905294       -61973.232     0.340
   8   2p3/2  1/2  -2   3     -40.11545816        11825.548     0.324
   8   2p1/2  1/2   1   3     -40.74705039        61790.028    -0.323
   8   2p3/2  3/2  -2   3     -40.11751936        35182.759     0.998
                                                      0.112     0.000

   8   3s1/2 -1/2  -1  11      -4.48987575       -29938.679    -1.000
   8   3s1/2  1/2  -1   3      -4.50826675        29958.241     1.000
                                                     19.562    -0.000

   8   3p3/2 -3/2  -2  14      -2.38263237        -4284.631    -1.000
   8   3p3/2 -1/2  -2   4      -2.38773319        -1235.375    -0.515
   8   3p1/2 -1/2   1   5      -2.47216462        -7762.191     0.515
   8   3p3/2  1/2  -2   4      -2.39354549         1808.006     0.106
   8   3p1/2  1/2   1   4      -2.46632421         7185.143    -0.105
   8   3p3/2  3/2  -2   3      -2.40048882         4289.049     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -25.515
                                      (S)           -25.627
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001737


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318189468
                  INT       -0.0318189468     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002340424
                  INT       -0.0002340424     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000025671
                  INT        0.0000025671     RAT   1.0000000000
 IT   2  charge   DNS       -0.0338241144
                  INT       -0.0338241144     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007029520
                  INT       -0.0007029520     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001191108
                  INT       -0.0001191108     RAT   1.0000000000
 IT   3  charge   DNS       -0.0107602676
                  INT       -0.0107602676     RAT   1.0000000000
 IT   3  spin     DNS       -0.0023216559
                  INT       -0.0023216559     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000205353
                  INT       -0.0000205353     RAT   1.0000000000
 IT   4  charge   DNS        0.0085802191
                  INT        0.0085802191     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004547169
                  INT       -0.0004547169     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000295644
                  INT        0.0000295644     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323809535
                  INT       -0.0323809535     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001771294
                  INT       -0.0001771294     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000048797
                  INT       -0.0000048797     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455835271
                  INT       -0.0455835271     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011720365
                  INT       -0.0011720365     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000551334
                  INT       -0.0000551334     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332412208
                  INT       -0.0332412208     RAT   1.0000000000
 IT   7  spin     DNS       -0.0023315825
                  INT       -0.0023315825     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000113676
                  INT       -0.0000113676     RAT   1.0000000000
 IT   8  charge   DNS       -0.0136029093
                  INT       -0.0136029093     RAT   1.0000000000
 IT   8  spin     DNS        0.0033718441
                  INT        0.0033718441     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001864085
                  INT       -0.0001864085     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003860051
 <SCF>:     TOTDOSEF    32.7801549667  TOTDOSEFX   32.7801549667

 <CHRDNS>:  TOTNOS       9.0003860051  DQ           0.0003860051
 <CHRDNS>:  TOTDOS      32.7801549667  TOTDOSX     32.7801549667


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00038601 els.
 E_F CORRECTION     -0.00001178
 NEW FERMI ENERGY    0.69821238


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1651   1.0505    0.0013  -0.0008  -0.00000  0.00000    -2.22 s      0.11
  p    1.7084   1.5373   -0.0129  -0.0036   0.00075  0.00000     0.02 ns     0.00
  d    1.6642   0.3310   -0.0032   0.0006  -0.00299 -0.00005    -0.01 cor    0.11
  f    0.3821   0.0600   -0.0035   0.0003  -0.00074  0.00001   -0.00
 sum   3.9198   2.9787   -0.0182  -0.0035  -0.00297 -0.00004    -2.21 v+c   -2.10
 E_band         1.28523925 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2048   0.5624   -0.0005  -0.0010   0.00000  0.00000    -4.99 s      1.71
  p    2.7899   0.6737   -0.0724  -0.0009   0.00100 -0.00003    -0.03 ns    -0.01
  d   16.2664   2.6000   -0.2867  -0.0161   0.01853 -0.00046    -0.05 cor    1.70
  f    0.4018   0.0668   -0.0036   0.0003  -0.00069  0.00001   -0.00
 sum  19.6629   3.9029   -0.3632  -0.0177   0.01883 -0.00049    -5.08 v+c   -3.38
 E_band         2.20321442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1999   0.6047   -0.0002  -0.0014   0.00000  0.00000    -6.87 s      4.55
  p    2.6289   0.7385   -0.0639  -0.0019   0.00107 -0.00002    -0.00 ns    -0.02
  d   18.6057   3.5897   -0.1420  -0.0452   0.01846  0.00032     0.24 cor    4.52
  f    0.3864   0.0636   -0.0036   0.0003  -0.00068  0.00001   -0.00
 sum  21.8210   4.9965   -0.2096  -0.0482   0.01884  0.00031    -6.64 v+c   -2.12
 E_band         2.85280370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.6367   -0.0006   0.0008   0.00000 -0.00000     5.75 s    -16.59
  p    2.5788   0.7774   -0.0678   0.0014   0.00121 -0.00005    -0.07 ns     0.07
  d   18.6532   4.6015   -0.5982   0.1157   0.07386 -0.00132    -0.97 cor  -16.52
  f    0.3718   0.0607   -0.0029   0.0003  -0.00065  0.00001   -0.00
 sum  21.8043   6.0762   -0.6696   0.1182   0.07443 -0.00136     4.71 v+c  -11.81
 E_band         3.49293160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2297   1.0440    0.0027  -0.0007  -0.00000  0.00000    -1.87 s      0.09
  p    1.6602   1.5402   -0.0102  -0.0032   0.00048  0.00001     0.02 ns     0.00
  d    1.9484   0.3576   -0.0246   0.0005  -0.00304 -0.00007    -0.01 cor    0.09
  f    0.3712   0.0617   -0.0068   0.0002  -0.00070  0.00000   -0.00
 sum   4.2095   3.0035   -0.0390  -0.0033  -0.00326 -0.00007    -1.86 v+c   -1.76
 E_band         1.27278026 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2342   0.5553    0.0004  -0.0009  -0.00000  0.00000    -4.44 s      2.02
  p    2.4268   0.7100   -0.0534  -0.0012   0.00072 -0.00001    -0.00 ns    -0.01
  d   13.3605   2.5929   -0.1280  -0.0174   0.00857 -0.00023     0.00 cor    2.01
  f    0.4034   0.0680   -0.0072   0.0001  -0.00073 -0.00000   -0.00
 sum  16.4249   3.9262   -0.1882  -0.0194   0.00857 -0.00024    -4.44 v+c   -2.43
 E_band         2.17294294 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5965    0.0007  -0.0013  -0.00000  0.00000    -6.35 s      5.00
  p    2.3113   0.7705   -0.0468  -0.0021   0.00071 -0.00000     0.02 ns    -0.03
  d   17.8276   3.5863   -0.0378  -0.0462   0.00617  0.00039     0.26 cor    4.98
  f    0.3872   0.0649   -0.0070   0.0001  -0.00071 -0.00000   -0.00
 sum  20.7602   5.0182   -0.0909  -0.0495   0.00617  0.00038    -6.07 v+c   -1.10
 E_band         2.81802947 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2385   0.6261    0.0002   0.0019  -0.00000 -0.00000    11.58 s    -25.63
  p    2.2893   0.8041   -0.0526   0.0027   0.00086 -0.00004    -0.07 ns     0.11
  d   21.0731   4.6063   -0.1391   0.2179   0.10437 -0.00290    -2.02 cor  -25.51
  f    0.3718   0.0620   -0.0062   0.0002  -0.00067  0.00000   -0.00
 sum  23.9727   6.0984   -0.1977   0.2227   0.10456 -0.00294     9.49 v+c  -16.03
 E_band         3.46634268 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7802   9.0000             0.0486           -0.00107
 E_band         4.88915539 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978734811590046     
 <SCF>:   QEL    21.902864554007643     
 <SCF>:   QEL    22.996527692972300     
 <SCF>:   QEL    24.076241985470855     
 <SCF>:   QEL    13.003452307335646     
 <SCF>:   QEL    21.926234652082410     
 <SCF>:   QEL    23.018170990806592     
 <SCF>:   QEL    24.098407660790073     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97873  -0.02127   0.00000    1  -0.00398   0.00279
       2   721  22  21.90286  -0.09714   0.00000    1  -0.00398   0.00279
       3   721  23  22.99653  -0.00347  -0.00000    1  -0.00398   0.00279
       4   721  24  24.07624   0.07624   0.00000    1  -0.00398   0.00279
       5   721  13  13.00345   0.00345  -0.00000    2   0.00398  -0.00279
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00398  -0.00279
       7   721  23  23.01817   0.01817  -0.00000    2   0.00398  -0.00279
       8   721  24  24.09841   0.09841  -0.00000    2   0.00398  -0.00279

     total energy       -3090.29937872

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750705
 *******************************************************************************

     rms-error for type  1:  V =  1.0102D-03     B =  5.3667D-04
     rms-error for type  2:  V =  1.1077D-03     B =  3.9024D-04
     rms-error for type  3:  V =  2.4675D-03     B =  3.4460D-04
     rms-error for type  4:  V =  1.1732D-03     B =  7.2639D-03
     rms-error for type  5:  V =  8.9626D-04     B =  4.9123D-04
     rms-error for type  6:  V =  4.5400D-04     B =  7.9784D-04
     rms-error for type  7:  V =  1.1517D-03     B =  9.8910D-04
     rms-error for type  8:  V =  1.4480D-03     B =  5.6190D-03
     iter.  25     average:  V =  2.4675D-03     B =  7.2639D-03

     execution time for last iteration        11.781 sec


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


 *******************************************************************************
  25 ERR 0.247E-02 0.726E-02 EF  0.69821 -0.00001 D  32.780 M   0.0486  -0.0011
     ETOT      -3090.29937872    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391748     2     2    core     -
          Al     1  13   2  s  1/2      -6.754188     2     4    core     -
          Al     1  13   2  p  1/2      -3.997280
          Al     1  13   2  p  3/2      -3.964951     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629101     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140119     2     4    core     -
          Ti     2  22   2  p  1/2     -31.695917
          Ti     2  22   2  p  3/2     -31.272920     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376445     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692202
          Ti     2  22   3  p  3/2      -1.644068     6    18    core     -

          V      3  23   1  s  1/2    -392.037189     2     2    core     -
          V      3  23   2  s  1/2     -42.992532     2     4    core     -
          V      3  23   2  p  1/2     -36.116883
          V      3  23   2  p  3/2     -35.596591     6    10    core     -
          V      3  23   3  s  1/2      -3.938668     2    12    core     -
          V      3  23   3  p  1/2      -2.082271
          V      3  23   3  p  3/2      -2.020815     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208149     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052889     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741173
          Cr     4  24   2  p  3/2     -40.107575     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492210     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461798
          Cr     4  24   3  p  3/2      -2.385076     6    18    core     -

          Al     5  13   1  s  1/2    -109.404823     2     2    core     -
          Al     5  13   2  s  1/2      -6.763868     2     4    core     -
          Al     5  13   2  p  1/2      -4.007075
          Al     5  13   2  p  3/2      -3.974729     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642433     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154635     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710303
          Ti     6  22   2  p  3/2     -31.287312     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387425     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702268
          Ti     6  22   3  p  3/2      -1.654043     6    18    core     -

          V      7  23   1  s  1/2    -392.050008     2     2    core     -
          V      7  23   2  s  1/2     -43.005737     2     4    core     -
          V      7  23   2  p  1/2     -36.130038
          V      7  23   2  p  3/2     -35.609748     6    10    core     -
          V      7  23   3  s  1/2      -3.949539     2    12    core     -
          V      7  23   3  p  1/2      -2.092512
          V      7  23   3  p  3/2      -2.030982     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216381     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060661     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748977
          Cr     8  24   2  p  3/2     -40.115377     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499146     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468393
          Cr     8  24   3  p  3/2      -2.391627     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39177156      -345272.381    -0.997
   1   1s1/2  1/2  -1   2    -109.39172402       345272.470     0.997
                                                      0.089    -0.000

   1   2s1/2 -1/2  -1  12      -6.75421619       -23340.017    -1.000
   1   2s1/2  1/2  -1   3      -6.75415927        23340.017     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96498607        -3544.570    -1.000
   1   2p3/2 -1/2  -2   4      -3.96496280        -1183.662    -0.331
   1   2p1/2 -1/2   1   5      -3.99726876        -6004.226     0.331
   1   2p3/2  1/2  -2   3      -3.96493956         1179.401     0.335
   1   2p1/2  1/2   1   3      -3.99729198         6008.477    -0.335
   1   2p3/2  3/2  -2   3      -3.96491636         3544.580     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62910595     -1761355.255    -0.992
   2   1s1/2  1/2  -1   2    -355.62909649      1761355.276     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.14028642      -154128.587    -0.999
   2   2s1/2  1/2  -1   3     -38.13995194       154130.374     0.999
                                                      1.787    -0.000

   2   2p3/2 -3/2  -2  10     -31.27305303       -25846.161    -0.998
   2   2p3/2 -1/2  -2   3     -31.27296401        -8619.996    -0.332
   2   2p1/2 -1/2   1   5     -31.69587376       -45063.425     0.331
   2   2p3/2  1/2  -2   3     -31.27287503         8610.887     0.333
   2   2p1/2  1/2   1   3     -31.69596105        45072.227    -0.332
   2   2p3/2  3/2  -2   3     -31.27278608        25846.465     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37693883       -21228.929    -1.000
   2   3s1/2  1/2  -1   3      -3.37595042        21228.752     1.000
                                                     -0.177     0.000

   2   3p3/2 -3/2  -2  14      -1.64455912        -2968.185    -1.000
   2   3p3/2 -1/2  -2   4      -1.64422723        -1006.897    -0.315
   2   3p1/2 -1/2   1   5      -1.69204261        -5172.647     0.315
   2   3p3/2  1/2  -2   3      -1.64389989          972.887     0.351
   2   3p1/2  1/2   1   3      -1.69237029         5206.693    -0.351
   2   3p3/2  3/2  -2   3      -1.64357691         2968.141     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.618
                                      (S)             1.631
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000811

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03719718     -2023733.609    -0.991
   3   1s1/2  1/2  -1   2    -392.03718102      2023733.772     0.991
                                                      0.163    -0.000

   3   2s1/2 -1/2  -1   7     -42.99310910      -180154.959    -0.998
   3   2s1/2  1/2  -1   3     -42.99195544       180161.257     0.998
                                                      6.298    -0.000

   3   2p3/2 -3/2  -2   9     -35.59704640       -30275.581    -0.998
   3   2p3/2 -1/2  -2   3     -35.59674221       -10106.893    -0.331
   3   2p1/2 -1/2   1   5     -36.11673468       -52999.189     0.330
   3   2p3/2  1/2  -2   3     -35.59643837        10077.259     0.334
   3   2p1/2  1/2   1   3     -36.11703228        53027.743    -0.333
   3   2p3/2  3/2  -2   3     -35.59613487        30276.647     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94017095       -25394.096    -1.000
   3   3s1/2  1/2  -1   3      -3.93716602        25392.199     1.000
                                                     -1.897     0.000

   3   3p3/2 -3/2  -2  14      -2.02228798        -3600.728    -1.000
   3   3p3/2 -1/2  -2   4      -2.02127399        -1252.108    -0.290
   3   3p1/2 -1/2   1   5      -2.08181101        -6272.142     0.289
   3   3p3/2  1/2  -2   4      -2.02029296         1155.006     0.375
   3   3p1/2  1/2   1   4      -2.08279481         6369.669    -0.375
   3   3p3/2  3/2  -2   3      -2.01934186         3600.291     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.540
                                      (S)             4.564
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000900

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20815215     -2312161.019    -0.990
   4   1s1/2  1/2  -1   2    -430.20814652      2312160.450     0.990
                                                     -0.569     0.000

   4   2s1/2 -1/2  -1   7     -48.05103650      -209120.469    -0.998
   4   2s1/2  1/2  -1   3     -48.05474235       209099.616     0.998
                                                    -20.853     0.000

   4   2p3/2 -3/2  -2   9     -40.10612840       -35188.518    -0.998
   4   2p3/2 -1/2  -2   4     -40.10709011       -11684.313    -0.337
   4   2p1/2 -1/2   1   5     -40.74164698       -61926.314     0.336
   4   2p3/2  1/2  -2   3     -40.10805468        11774.129     0.329
   4   2p1/2  1/2   1   3     -40.74070407        61840.071    -0.328
   4   2p3/2  3/2  -2   3     -40.10902213        35184.999     0.998
                                                      0.053     0.000

   4   3s1/2 -1/2  -1  11      -4.48788430       -29937.065    -1.000
   4   3s1/2  1/2  -1   3      -4.49653516        29946.737     1.000
                                                      9.673    -0.000

   4   3p3/2 -3/2  -2  14      -2.38088367        -4283.923    -1.000
   4   3p3/2 -1/2  -2   4      -2.38348153        -1316.862    -0.425
   4   3p1/2 -1/2   1   5      -2.46339887        -7675.912     0.425
   4   3p3/2  1/2  -2   4      -2.38626137         1581.680     0.231
   4   3p1/2  1/2   1   4      -2.46060513         7408.906    -0.231
   4   3p3/2  3/2  -2   3      -2.38926770         4286.111     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -11.696
                                      (S)           -11.749
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000885

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40484338      -345274.387    -0.997
   5   1s1/2  1/2  -1   2    -109.40480209       345274.464     0.997
                                                      0.077    -0.000

   5   2s1/2 -1/2  -1  12      -6.76389320       -23347.169    -1.000
   5   2s1/2  1/2  -1   3      -6.76384342        23347.173     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97475922        -3546.283    -1.000
   5   2p3/2 -1/2  -2   4      -3.97473886        -1183.966    -0.332
   5   2p1/2 -1/2   1   5      -4.00706450        -6007.364     0.331
   5   2p3/2  1/2  -2   3      -3.97471852         1180.236     0.335
   5   2p1/2  1/2   1   3      -4.00708482         6011.085    -0.335
   5   2p3/2  3/2  -2   3      -3.97469820         3546.293     1.000
                                                      0.000     0.000

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


          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    -355.64243750     -1761354.282    -0.992
   6   1s1/2  1/2  -1   2    -355.64242833      1761354.319     0.992
                                                      0.036    -0.000

   6   2s1/2 -1/2  -1   8     -38.15481672      -154127.907    -0.999
   6   2s1/2  1/2  -1   3     -38.15445340       154129.856     0.999
                                                      1.949    -0.000

   6   2p3/2 -3/2  -2  10     -31.28745676       -25845.837    -0.998
   6   2p3/2 -1/2  -2   3     -31.28736005        -8620.287    -0.332
   6   2p1/2 -1/2   1   5     -31.71025598       -45062.488     0.331
   6   2p3/2  1/2  -2   3     -31.28726338         8610.391     0.333
   6   2p1/2  1/2   1   3     -31.71035081        45072.050    -0.333
   6   2p3/2  3/2  -2   3     -31.28716675        25846.168     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38796333       -21248.402    -1.000
   6   3s1/2  1/2  -1   3      -3.38688708        21248.215     1.000
                                                     -0.187     0.000

   6   3p3/2 -3/2  -2  14      -1.65457857        -2972.663    -1.000
   6   3p3/2 -1/2  -2   4      -1.65421645        -1010.002    -0.313
   6   3p1/2 -1/2   1   5      -1.70209520        -5178.669     0.313
   6   3p3/2  1/2  -2   3      -1.65385973          972.953     0.353
   6   3p1/2  1/2   1   3      -1.70245227         5215.754    -0.353
   6   3p3/2  3/2  -2   3      -1.65350818         2972.618     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.785
                                      (S)             1.798
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000831

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05001482     -2023733.695    -0.991
   7   1s1/2  1/2  -1   2    -392.05000067      2023733.870     0.991
                                                      0.175    -0.000

   7   2s1/2 -1/2  -1   7     -43.00634362      -180154.799    -0.998
   7   2s1/2  1/2  -1   3     -43.00513061       180161.439     0.998
                                                      6.640    -0.000

   7   2p3/2 -3/2  -2   9     -35.61022663       -30275.463    -0.998
   7   2p3/2 -1/2  -2   3     -35.60990704       -10107.616    -0.331
   7   2p1/2 -1/2   1   5     -36.12988241       -52998.300     0.330
   7   2p3/2  1/2  -2   3     -35.60958784        10076.484     0.334
   7   2p1/2  1/2   1   3     -36.13019503        53028.294    -0.333
   7   2p3/2  3/2  -2   3     -35.60926901        30276.586     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95111545       -25408.973    -1.000
   7   3s1/2  1/2  -1   3      -3.94796223        25406.924     1.000
                                                     -2.049     0.000

   7   3p3/2 -3/2  -2  14      -2.03252734        -3604.341    -1.000
   7   3p3/2 -1/2  -2   4      -2.03146219        -1256.005    -0.287
   7   3p1/2 -1/2   1   5      -2.09203110        -6275.542     0.287
   7   3p3/2  1/2  -2   4      -2.03043333         1154.172     0.377
   7   3p1/2  1/2   1   4      -2.09306293         6377.836    -0.377
   7   3p3/2  3/2  -2   3      -2.02943730         3603.870     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.742
                                      (S)             4.767
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000855

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21637300     -2312162.746    -0.990
   8   1s1/2  1/2  -1   2    -430.21638885      2312161.663     0.990
                                                     -1.083     0.000

   8   2s1/2 -1/2  -1   7     -48.05728748      -209129.506    -0.998
   8   2s1/2  1/2  -1   3     -48.06403553       209091.770     0.998
                                                    -37.735     0.000

   8   2p3/2 -3/2  -2   9     -40.11273714       -35190.095    -0.998
   8   2p3/2 -1/2  -2   4     -40.11448745       -11648.037    -0.340
   8   2p1/2 -1/2   1   5     -40.74984731       -61961.461     0.339
   8   2p3/2  1/2  -2   3     -40.11624722        11811.910     0.325
   8   2p1/2  1/2   1   3     -40.74812671        61804.055    -0.324
   8   2p3/2  3/2  -2   3     -40.11801661        35183.724     0.998
                                                      0.096     0.000

   8   3s1/2 -1/2  -1  11      -4.49124827       -29940.885    -1.000
   8   3s1/2  1/2  -1   3      -4.50704358        29957.754     1.000
                                                     16.869    -0.000

   8   3p3/2 -3/2  -2  14      -2.38396023        -4285.103    -1.000
   8   3p3/2 -1/2  -2   4      -2.38843567        -1253.241    -0.492
   8   3p1/2 -1/2   1   5      -2.47159643        -7744.375     0.492
   8   3p3/2  1/2  -2   4      -2.39345769         1742.598     0.140
   8   3p1/2  1/2   1   4      -2.46655016         7251.207    -0.140
   8   3p3/2  3/2  -2   3      -2.39929403         4288.914     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -21.853
                                      (S)           -21.949
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001496


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318153990
                  INT       -0.0318153990     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001857255
                  INT       -0.0001857255     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000017406
                  INT        0.0000017406     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337984706
                  INT       -0.0337984706     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006406668
                  INT       -0.0006406668     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000941437
                  INT       -0.0000941437     RAT   1.0000000000
 IT   3  charge   DNS       -0.0107312297
                  INT       -0.0107312297     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021442068
                  INT       -0.0021442068     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000030390
                  INT       -0.0000030390     RAT   1.0000000000
 IT   4  charge   DNS        0.0086779039
                  INT        0.0086779039     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006815308
                  INT       -0.0006815308     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000266880
                  INT        0.0000266880     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323761871
                  INT       -0.0323761871     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001458004
                  INT       -0.0001458004     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000042801
                  INT       -0.0000042801     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455640469
                  INT       -0.0455640469     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009811239
                  INT       -0.0009811239     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000385703
                  INT       -0.0000385703     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332313117
                  INT       -0.0332313117     RAT   1.0000000000
 IT   7  spin     DNS       -0.0018743997
                  INT       -0.0018743997     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000040536
                  INT       -0.0000040536     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135597858
                  INT       -0.0135597858     RAT   1.0000000000
 IT   8  spin     DNS        0.0032427711
                  INT        0.0032427711     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001613242
                  INT       -0.0001613242     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0004604721
 <SCF>:     TOTDOSEF    32.7728399878  TOTDOSEFX   32.7728399878

 <CHRDNS>:  TOTNOS       9.0004604721  DQ           0.0004604721
 <CHRDNS>:  TOTDOS      32.7728399878  TOTDOSX     32.7728399878


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00046047 els.
 E_F CORRECTION     -0.00001405
 NEW FERMI ENERGY    0.69819833


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1650   1.0505    0.0012  -0.0006  -0.00000  0.00000    -1.72 s      0.09
  p    1.7079   1.5373   -0.0070  -0.0028   0.00062  0.00000     0.02 ns     0.00
  d    1.6640   0.3310   -0.0010   0.0005  -0.00245 -0.00004    -0.01 cor    0.09
  f    0.3820   0.0600   -0.0022   0.0003  -0.00062  0.00000   -0.00
 sum   3.9190   2.9787   -0.0090  -0.0028  -0.00244 -0.00004    -1.71 v+c   -1.62
 E_band         1.28521696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2047   0.5624   -0.0002  -0.0008   0.00000  0.00000    -4.12 s      1.63
  p    2.7899   0.6737   -0.0546  -0.0009   0.00083 -0.00003    -0.02 ns    -0.01
  d   16.2678   2.5999   -0.2541  -0.0144   0.01678 -0.00035    -0.03 cor    1.62
  f    0.4018   0.0668   -0.0023   0.0002  -0.00058  0.00001   -0.00
 sum  19.6641   3.9029   -0.3112  -0.0159   0.01702 -0.00037    -4.18 v+c   -2.56
 E_band         2.20318945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1999   0.6047    0.0001  -0.0012  -0.00000  0.00000    -6.04 s      4.56
  p    2.6288   0.7385   -0.0470  -0.0018   0.00087 -0.00002     0.00 ns    -0.02
  d   18.6061   3.5897   -0.1137  -0.0430   0.01413  0.00040     0.25 cor    4.54
  f    0.3864   0.0636   -0.0023   0.0002  -0.00058  0.00001   -0.00
 sum  21.8212   4.9965   -0.1629  -0.0458   0.01443  0.00038    -5.79 v+c   -1.25
 E_band         2.85275155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.6367   -0.0002   0.0005  -0.00000 -0.00000     3.73 s    -11.75
  p    2.5785   0.7774   -0.0499   0.0007   0.00099 -0.00004    -0.05 ns     0.05
  d   18.6397   4.6014   -0.4264   0.0799   0.05463 -0.00093    -0.68 cor  -11.70
  f    0.3717   0.0607   -0.0018   0.0003  -0.00054  0.00001   -0.00
 sum  21.7903   6.0762   -0.4783   0.0814   0.05508 -0.00096     3.00 v+c   -8.69
 E_band         3.49308881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2296   1.0440    0.0025  -0.0005  -0.00000  0.00000    -1.19 s      0.08
  p    1.6598   1.5402   -0.0050  -0.0025   0.00035  0.00001     0.01 ns     0.00
  d    1.9486   0.3576   -0.0196   0.0001  -0.00220 -0.00006    -0.00 cor    0.08
  f    0.3712   0.0617   -0.0052   0.0000  -0.00053 -0.00000   -0.00
 sum   4.2092   3.0035   -0.0274  -0.0028  -0.00238 -0.00005    -1.18 v+c   -1.10
 E_band         1.27277401 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0009  -0.0007  -0.00000  0.00000    -3.53 s      1.80
  p    2.4266   0.7100   -0.0378  -0.0012   0.00054 -0.00001     0.00 ns    -0.01
  d   13.3578   2.5929   -0.0694  -0.0144   0.00604 -0.00014     0.01 cor    1.79
  f    0.4034   0.0680   -0.0055   0.0000  -0.00055 -0.00000   -0.00
 sum  16.4219   3.9263   -0.1118  -0.0164   0.00603 -0.00014    -3.52 v+c   -1.73
 E_band         2.17295402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2340   0.5965    0.0011  -0.0011  -0.00000  0.00000    -5.37 s      4.77
  p    2.3111   0.7705   -0.0323  -0.0020   0.00052  0.00000     0.02 ns    -0.02
  d   17.8252   3.5863    0.0107  -0.0409   0.00305  0.00041     0.25 cor    4.74
  f    0.3871   0.0649   -0.0054   0.0000  -0.00053 -0.00000   -0.00
 sum  20.7574   5.0182   -0.0259  -0.0439   0.00303  0.00041    -5.11 v+c   -0.36
 E_band         2.81800668 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   0.6260    0.0007   0.0017  -0.00000 -0.00000    10.31 s    -21.95
  p    2.2889   0.8041   -0.0375   0.0022   0.00065 -0.00003    -0.06 ns     0.10
  d   21.0661   4.6063   -0.0944   0.1901   0.08966 -0.00249    -1.74 cor  -21.85
  f    0.3717   0.0620   -0.0047   0.0001  -0.00050  0.00000   -0.00
 sum  23.9652   6.0985   -0.1359   0.1941   0.08981 -0.00252     8.50 v+c  -13.35
 E_band         3.46657782 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7728   9.0000             0.0358           -0.00078
 E_band         4.88922555 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978702171685610     
 <SCF>:   QEL    21.902867593928658     
 <SCF>:   QEL    22.996465845588997     
 <SCF>:   QEL    24.076190734901591     
 <SCF>:   QEL    13.003460458320431     
 <SCF>:   QEL    21.926295281875522     
 <SCF>:   QEL    23.018170927293884     
 <SCF>:   QEL    24.098477237008421     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97870  -0.02130  -0.00000    1  -0.00402   0.00281
       2   721  22  21.90287  -0.09713  -0.00000    1  -0.00402   0.00281
       3   721  23  22.99647  -0.00353  -0.00000    1  -0.00402   0.00281
       4   721  24  24.07619   0.07619   0.00000    1  -0.00402   0.00281
       5   721  13  13.00346   0.00346   0.00000    2   0.00402  -0.00281
       6   721  22  21.92630  -0.07370   0.00000    2   0.00402  -0.00281
       7   721  23  23.01817   0.01817   0.00000    2   0.00402  -0.00281
       8   721  24  24.09848   0.09848   0.00000    2   0.00402  -0.00281

     total energy       -3090.29939894

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750708
 *******************************************************************************

     rms-error for type  1:  V =  1.0590D-03     B =  5.2739D-04
     rms-error for type  2:  V =  1.9404D-03     B =  7.2618D-04
     rms-error for type  3:  V =  2.0410D-03     B =  9.1348D-04
     rms-error for type  4:  V =  1.8253D-03     B =  5.2044D-03
     rms-error for type  5:  V =  1.3431D-03     B =  4.0392D-04
     rms-error for type  6:  V =  1.0994D-03     B =  1.0514D-03
     rms-error for type  7:  V =  7.4956D-04     B =  1.6436D-03
     rms-error for type  8:  V =  1.4775D-03     B =  4.1044D-03
     iter.  26     average:  V =  2.0410D-03     B =  5.2044D-03

     execution time for last iteration        11.784 sec


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


 *******************************************************************************
  26 ERR 0.204E-02 0.520E-02 EF  0.69820 -0.00001 D  32.773 M   0.0358  -0.0008
     ETOT      -3090.29939894    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391924     2     2    core     -
          Al     1  13   2  s  1/2      -6.754125     2     4    core     -
          Al     1  13   2  p  1/2      -3.997227
          Al     1  13   2  p  3/2      -3.964898     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629999     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140524     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696382
          Ti     2  22   2  p  3/2     -31.273380     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376478     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692231
          Ti     2  22   3  p  3/2      -1.644096     6    18    core     -

          V      3  23   1  s  1/2    -392.038272     2     2    core     -
          V      3  23   2  s  1/2     -42.993085     2     4    core     -
          V      3  23   2  p  1/2     -36.117504
          V      3  23   2  p  3/2     -35.597206     6    10    core     -
          V      3  23   3  s  1/2      -3.938724     2    12    core     -
          V      3  23   3  p  1/2      -2.082319
          V      3  23   3  p  3/2      -2.020860     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209809     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053709     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742104
          Cr     4  24   2  p  3/2     -40.108498     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492264     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461847
          Cr     4  24   3  p  3/2      -2.385121     6    18    core     -

          Al     5  13   1  s  1/2    -109.405040     2     2    core     -
          Al     5  13   2  s  1/2      -6.763874     2     4    core     -
          Al     5  13   2  p  1/2      -4.007088
          Al     5  13   2  p  3/2      -3.974742     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643185     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710676
          Ti     6  22   2  p  3/2     -31.287681     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387460     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702301
          Ti     6  22   3  p  3/2      -1.654075     6    18    core     -

          V      7  23   1  s  1/2    -392.050911     2     2    core     -
          V      7  23   2  s  1/2     -43.006177     2     4    core     -
          V      7  23   2  p  1/2     -36.130536
          V      7  23   2  p  3/2     -35.610241     6    10    core     -
          V      7  23   3  s  1/2      -3.949589     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217941     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061424     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749846
          Cr     8  24   2  p  3/2     -40.116237     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499215     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468459
          Cr     8  24   3  p  3/2      -2.391690     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39193875      -345272.682    -0.997
   1   1s1/2  1/2  -1   2    -109.39190827       345272.743     0.997
                                                      0.061    -0.000

   1   2s1/2 -1/2  -1  12      -6.75414322       -23340.086    -1.000
   1   2s1/2  1/2  -1   3      -6.75410652        23340.089     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96492061        -3544.599    -1.000
   1   2p3/2 -1/2  -2   4      -3.96490551        -1182.921    -0.332
   1   2p1/2 -1/2   1   5      -3.99721988        -6005.022     0.332
   1   2p3/2  1/2  -2   3      -3.96489042         1180.153     0.334
   1   2p1/2  1/2   1   3      -3.99723496         6007.782    -0.334
   1   2p3/2  3/2  -2   3      -3.96487535         3544.606     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63000303     -1761355.893    -0.992
   2   1s1/2  1/2  -1   2    -355.62999455      1761355.932     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.14067566      -154129.665    -0.999
   2   2s1/2  1/2  -1   3     -38.14037250       154131.289     0.999
                                                      1.624    -0.000

   2   2p3/2 -3/2  -2  10     -31.27350123       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.27342039        -8619.652    -0.332
   2   2p1/2 -1/2   1   5     -31.69634230       -45064.216     0.331
   2   2p3/2  1/2  -2   3     -31.27333958         8611.379     0.333
   2   2p1/2  1/2   1   3     -31.69642158        45072.210    -0.332
   2   2p3/2  3/2  -2   3     -31.27325879        25846.674     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37692789       -21229.272    -1.000
   2   3s1/2  1/2  -1   3      -3.37602833        21229.110     1.000
                                                     -0.161     0.000

   2   3p3/2 -3/2  -2  14      -1.64454356        -2968.250    -1.000
   2   3p3/2 -1/2  -2   4      -1.64424167        -1005.315    -0.317
   2   3p1/2 -1/2   1   5      -1.69208594        -5174.373     0.316
   2   3p3/2  1/2  -2   3      -1.64394355          974.342     0.350
   2   3p1/2  1/2   1   3      -1.69238435         5205.376    -0.349
   2   3p3/2  3/2  -2   3      -1.64364906         2968.211     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.489
                                      (S)             1.501
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000758

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03827758     -2023734.317    -0.991
   3   1s1/2  1/2  -1   2    -392.03826542      2023734.487     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.99365894      -180156.156    -0.998
   3   2s1/2  1/2  -1   3     -42.99251094       180162.452     0.998
                                                      6.296    -0.000

   3   2p3/2 -3/2  -2   9     -35.59765913       -30275.842    -0.998
   3   2p3/2 -1/2  -2   3     -35.59735679       -10106.889    -0.331
   3   2p1/2 -1/2   1   5     -36.11735608       -52999.732     0.330
   3   2p3/2  1/2  -2   3     -35.59705480        10077.436     0.334
   3   2p1/2  1/2   1   3     -36.11765183        53028.106    -0.333
   3   2p3/2  3/2  -2   3     -35.59675314        30276.907     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94021972       -25394.766    -1.000
   3   3s1/2  1/2  -1   3      -3.93722863        25392.834     1.000
                                                     -1.932     0.000

   3   3p3/2 -3/2  -2  14      -2.02232576        -3600.860    -1.000
   3   3p3/2 -1/2  -2   4      -2.02131713        -1251.867    -0.290
   3   3p1/2 -1/2   1   5      -2.08186079        -6272.647     0.290
   3   3p3/2  1/2  -2   4      -2.02034111         1155.263     0.375
   3   3p1/2  1/2   1   4      -2.08283962         6369.685    -0.374
   3   3p3/2  3/2  -2   3      -2.01939474         3600.416     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.510
                                      (S)             4.534
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000892

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20981284     -2312161.993    -0.990
   4   1s1/2  1/2  -1   2    -430.20980424      2312161.736     0.990
                                                     -0.257     0.000

   4   2s1/2 -1/2  -1   7     -48.05281750      -209117.098    -0.998
   4   2s1/2  1/2  -1   3     -48.05459975       209107.014     0.998
                                                    -10.083     0.000

   4   2p3/2 -3/2  -2   9     -40.10780365       -35188.045    -0.998
   4   2p3/2 -1/2  -2   3     -40.10826605       -11707.577    -0.335
   4   2p1/2 -1/2   1   5     -40.74233128       -61904.878     0.334
   4   2p3/2  1/2  -2   3     -40.10872909        11750.692     0.331
   4   2p1/2  1/2   1   3     -40.74187871        61863.490    -0.330
   4   2p3/2  3/2  -2   3     -40.10919281        35186.343     0.998
                                                      0.026     0.000

   4   3s1/2 -1/2  -1  11      -4.49019565       -29940.326    -1.000
   4   3s1/2  1/2  -1   3      -4.49433150        29945.259     1.000
                                                      4.933    -0.000

   4   3p3/2 -3/2  -2  14      -2.38312227        -4284.630    -1.000
   4   3p3/2 -1/2  -2   4      -2.38440932        -1370.268    -0.378
   4   3p1/2 -1/2   1   5      -2.46256232        -7622.334     0.378
   4   3p3/2  1/2  -2   4      -2.38574044         1496.092     0.286
   4   3p1/2  1/2   1   4      -2.46122411         7495.390    -0.285
   4   3p3/2  3/2  -2   3      -2.38712051         4285.749     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -5.383
                                      (S)            -5.407
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000392

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40505117      -345274.667    -0.997
   5   1s1/2  1/2  -1   2    -109.40502866       345274.720     0.997
                                                      0.053    -0.000

   5   2s1/2 -1/2  -1  12      -6.76388822       -23347.214    -1.000
   5   2s1/2  1/2  -1   3      -6.76386004        23347.224     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97475955        -3546.306    -1.000
   5   2p3/2 -1/2  -2   4      -3.97474784        -1183.178    -0.332
   5   2p1/2 -1/2   1   5      -4.00708233        -6008.197     0.332
   5   2p3/2  1/2  -2   3      -3.97473614         1181.032     0.334
   5   2p1/2  1/2   1   3      -4.00709402         6010.336    -0.334
   5   2p3/2  3/2  -2   3      -3.97472444         3546.314     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    -355.64318879     -1761354.859    -0.992
   6   1s1/2  1/2  -1   2    -355.64318108      1761354.905     0.992
                                                      0.046    -0.000

   6   2s1/2 -1/2  -1   8     -38.15510210      -154128.946    -0.999
   6   2s1/2  1/2  -1   3     -38.15481041       154130.514     0.999
                                                      1.568    -0.000

   6   2p3/2 -3/2  -2  10     -31.28779745       -25846.061    -0.998
   6   2p3/2 -1/2  -2   3     -31.28771964        -8619.382    -0.332
   6   2p1/2 -1/2   1   5     -31.71063775       -45063.756     0.331
   6   2p3/2  1/2  -2   3     -31.28764185         8611.420     0.333
   6   2p1/2  1/2   1   3     -31.71071405        45071.450    -0.332
   6   2p3/2  3/2  -2   3     -31.28756410        25846.327     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38789435       -21248.584    -1.000
   6   3s1/2  1/2  -1   3      -3.38702480        21248.446     1.000
                                                     -0.139     0.000

   6   3p3/2 -3/2  -2  14      -1.65450860        -2972.696    -1.000
   6   3p3/2 -1/2  -2   4      -1.65421630        -1006.279    -0.317
   6   3p1/2 -1/2   1   5      -1.70216013        -5182.485     0.317
   6   3p3/2  1/2  -2   3      -1.65392753          976.292     0.349
   6   3p1/2  1/2   1   3      -1.70244914         5212.494    -0.349
   6   3p3/2  3/2  -2   3      -1.65364216         2972.667     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.465
                                      (S)             1.475
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000709

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05091518     -2023734.338    -0.991
   7   1s1/2  1/2  -1   2    -392.05090602      2023734.504     0.991
                                                      0.166    -0.000

   7   2s1/2 -1/2  -1   7     -43.00673460      -180156.065    -0.998
   7   2s1/2  1/2  -1   3     -43.00561858       180162.207     0.998
                                                      6.141    -0.000

   7   2p3/2 -3/2  -2   9     -35.61068132       -30275.729    -0.998
   7   2p3/2 -1/2  -2   3     -35.61038770       -10106.420    -0.331
   7   2p1/2 -1/2   1   5     -36.13039289       -52999.916     0.330
   7   2p3/2  1/2  -2   3     -35.61009441        10077.816     0.334
   7   2p1/2  1/2   1   3     -36.13068010        53027.468    -0.333
   7   2p3/2  3/2  -2   3     -35.60980144        30276.767     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.95104082       -25409.344    -1.000
   7   3s1/2  1/2  -1   3      -3.94813816        25407.411     1.000
                                                     -1.933     0.000

   7   3p3/2 -3/2  -2  14      -2.03244872        -3604.412    -1.000
   7   3p3/2 -1/2  -2   4      -2.03147123        -1251.392    -0.291
   7   3p1/2 -1/2   1   5      -2.09211316        -6280.348     0.291
   7   3p3/2  1/2  -2   4      -2.03052436         1157.703     0.373
   7   3p1/2  1/2   1   4      -2.09306282         6374.470    -0.373
   7   3p3/2  3/2  -2   3      -2.02960539         3603.970     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.352
                                      (S)             4.374
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000790

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21793363     -2312163.710    -0.990
   8   1s1/2  1/2  -1   2    -430.21794813      2312162.866     0.990
                                                     -0.845     0.000

   8   2s1/2 -1/2  -1   7     -48.05877907      -209127.313    -0.998
   8   2s1/2  1/2  -1   3     -48.06406917       209097.738     0.998
                                                    -29.575     0.000

   8   2p3/2 -3/2  -2   9     -40.11416773       -35189.816    -0.998
   8   2p3/2 -1/2  -2   4     -40.11554163       -11665.484    -0.338
   8   2p1/2 -1/2   1   5     -40.75052654       -61945.565     0.337
   8   2p3/2  1/2  -2   3     -40.11692136        11793.964     0.327
   8   2p1/2  1/2   1   3     -40.74917751        61822.154    -0.326
   8   2p3/2  3/2  -2   3     -40.11830699        35184.824     0.998
                                                      0.075     0.000

   8   3s1/2 -1/2  -1  11      -4.49302786       -29943.414    -1.000
   8   3s1/2  1/2  -1   3      -4.50540269        29956.715     1.000
                                                     13.302    -0.000

   8   3p3/2 -3/2  -2  14      -2.38568552        -4285.649    -1.000
   8   3p3/2 -1/2  -2   4      -2.38929236        -1281.113    -0.461
   8   3p1/2 -1/2   1   5      -2.47086685        -7716.404     0.461
   8   3p3/2  1/2  -2   4      -2.39325250         1662.253     0.184
   8   3p1/2  1/2   1   4      -2.46688759         7332.256    -0.184
   8   3p3/2  3/2  -2   3      -2.39769568         4288.657     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -17.043
                                      (S)           -17.118
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001170


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318126064
                  INT       -0.0318126064     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001225694
                  INT       -0.0001225694     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006860
                  INT        0.0000006860     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337682042
                  INT       -0.0337682042     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005511837
                  INT       -0.0005511837     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000614930
                  INT       -0.0000614930     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106991565
                  INT       -0.0106991565     RAT   1.0000000000
 IT   3  spin     DNS       -0.0019019984
                  INT       -0.0019019984     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000195399
                  INT        0.0000195399     RAT   1.0000000000
 IT   4  charge   DNS        0.0087577634
                  INT        0.0087577634     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009773895
                  INT       -0.0009773895     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000222416
                  INT        0.0000222416     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323715098
                  INT       -0.0323715098     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001045640
                  INT       -0.0001045640     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000034424
                  INT       -0.0000034424     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455518774
                  INT       -0.0455518774     RAT   1.0000000000
 IT   6  spin     DNS       -0.0007274295
                  INT       -0.0007274295     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000168981
                  INT       -0.0000168981     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332285950
                  INT       -0.0332285950     RAT   1.0000000000
 IT   7  spin     DNS       -0.0012646264
                  INT       -0.0012646264     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000048797
                  INT        0.0000048797     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135213138
                  INT       -0.0135213138     RAT   1.0000000000
 IT   8  spin     DNS        0.0030693138
                  INT        0.0030693138     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001284582
                  INT       -0.0001284582     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0005177632
 <SCF>:     TOTDOSEF    32.7657918721  TOTDOSEFX   32.7657918721

 <CHRDNS>:  TOTNOS       9.0005177632  DQ           0.0005177632
 <CHRDNS>:  TOTDOS      32.7657918721  TOTDOSX     32.7657918721


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00051776 els.
 E_F CORRECTION     -0.00001580
 NEW FERMI ENERGY    0.69818253


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0505    0.0010  -0.0004  -0.00000  0.00000    -1.07 s      0.06
  p    1.7075   1.5373    0.0004  -0.0019   0.00045  0.00000     0.01 ns     0.00
  d    1.6638   0.3310    0.0019   0.0003  -0.00174 -0.00003    -0.00 cor    0.06
  f    0.3820   0.0600   -0.0006   0.0002  -0.00046  0.00000   -0.00
 sum   3.9182   2.9786    0.0028  -0.0018  -0.00175 -0.00003    -1.07 v+c   -1.00
 E_band         1.28517974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624    0.0002  -0.0006  -0.00000  0.00000    -2.98 s      1.50
  p    2.7898   0.6738   -0.0315  -0.0010   0.00059 -0.00002    -0.01 ns    -0.01
  d   16.2697   2.5999   -0.2122  -0.0120   0.01442 -0.00021    -0.01 cor    1.49
  f    0.4017   0.0668   -0.0006   0.0002  -0.00043  0.00000   -0.00
 sum  19.6659   3.9029   -0.2441  -0.0134   0.01458 -0.00022    -3.00 v+c   -1.51
 E_band         2.20319652 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0005  -0.0009  -0.00000  0.00000    -4.93 s      4.53
  p    2.6286   0.7385   -0.0253  -0.0017   0.00061 -0.00001     0.01 ns    -0.02
  d   18.6063   3.5896   -0.0788  -0.0398   0.00848  0.00049     0.27 cor    4.51
  f    0.3863   0.0636   -0.0007   0.0002  -0.00043  0.00000   -0.00
 sum  21.8210   4.9964   -0.1042  -0.0424   0.00867  0.00048    -4.66 v+c   -0.15
 E_band         2.85269323 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.6367    0.0002   0.0001  -0.00000 -0.00000     1.08 s     -5.41
  p    2.5781   0.7774   -0.0266  -0.0002   0.00068 -0.00002    -0.02 ns     0.02
  d   18.6231   4.6014   -0.2016   0.0329   0.02921 -0.00041    -0.29 cor   -5.38
  f    0.3717   0.0607   -0.0004   0.0002  -0.00041  0.00000   -0.00
 sum  21.7732   6.0762   -0.2284   0.0331   0.02948 -0.00043     0.77 v+c   -4.62
 E_band         3.49318838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0022  -0.0002  -0.00000  0.00000    -0.32 s      0.06
  p    1.6594   1.5402    0.0016  -0.0015   0.00018  0.00001     0.01 ns     0.00
  d    1.9488   0.3576   -0.0131  -0.0003  -0.00110 -0.00004     0.00 cor    0.06
  f    0.3711   0.0617   -0.0032  -0.0001  -0.00030 -0.00000    0.00
 sum   4.2089   3.0035   -0.0125  -0.0021  -0.00122 -0.00003    -0.30 v+c   -0.24
 E_band         1.27276781 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0015  -0.0005  -0.00000  0.00000    -2.33 s      1.48
  p    2.4265   0.7101   -0.0175  -0.0012   0.00031  0.00000     0.01 ns    -0.01
  d   13.3555   2.5929    0.0069  -0.0105   0.00267 -0.00002     0.03 cor    1.46
  f    0.4033   0.0680   -0.0033  -0.0001  -0.00032 -0.00000    0.00
 sum  16.4193   3.9263   -0.0124  -0.0123   0.00266 -0.00002    -2.30 v+c   -0.83
 E_band         2.17293167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0016  -0.0008  -0.00000  0.00000    -4.05 s      4.37
  p    2.3110   0.7705   -0.0136  -0.0018   0.00028  0.00001     0.02 ns    -0.02
  d   17.8241   3.5863    0.0736  -0.0333  -0.00103  0.00042     0.23 cor    4.35
  f    0.3870   0.0649   -0.0033  -0.0001  -0.00031 -0.00000    0.00
 sum  20.7560   5.0181    0.0584  -0.0361  -0.00106  0.00043    -3.80 v+c    0.56
 E_band         2.81795339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0014  -0.00000 -0.00000     8.63 s    -17.12
  p    2.2886   0.8041   -0.0180   0.0015   0.00038 -0.00002    -0.04 ns     0.08
  d   21.0614   4.6065   -0.0360   0.1534   0.07010 -0.00195    -1.39 cor  -17.04
  f    0.3717   0.0620   -0.0028  -0.0000  -0.00029 -0.00000    0.00
 sum  23.9600   6.0986   -0.0555   0.1563   0.07020 -0.00197     7.20 v+c   -9.84
 E_band         3.46683224 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7658   9.0000             0.0193           -0.00042
 E_band         4.88926422 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978644879967039     
 <SCF>:   QEL    21.902916382660440     
 <SCF>:   QEL    22.996392529121987     
 <SCF>:   QEL    24.076183532407377     
 <SCF>:   QEL    13.003504577505522     
 <SCF>:   QEL    21.926306721728761     
 <SCF>:   QEL    23.018133639461798     
 <SCF>:   QEL    24.098604521736661     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97864  -0.02136  -0.00000    1  -0.00405   0.00283
       2   721  22  21.90292  -0.09708   0.00000    1  -0.00405   0.00283
       3   721  23  22.99639  -0.00361   0.00000    1  -0.00405   0.00283
       4   721  24  24.07618   0.07618   0.00000    1  -0.00405   0.00283
       5   721  13  13.00350   0.00350  -0.00000    2   0.00405  -0.00283
       6   721  22  21.92631  -0.07369   0.00000    2   0.00405  -0.00283
       7   721  23  23.01813   0.01813  -0.00000    2   0.00405  -0.00283
       8   721  24  24.09860   0.09860   0.00000    2   0.00405  -0.00283

     total energy       -3090.29941766

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750711
 *******************************************************************************

     rms-error for type  1:  V =  1.3846D-03     B =  5.3517D-04
     rms-error for type  2:  V =  2.9127D-03     B =  1.2148D-03
     rms-error for type  3:  V =  1.3002D-03     B =  1.6376D-03
     rms-error for type  4:  V =  1.7810D-03     B =  2.6260D-03
     rms-error for type  5:  V =  1.4928D-03     B =  3.6692D-04
     rms-error for type  6:  V =  1.1008D-03     B =  1.3874D-03
     rms-error for type  7:  V =  3.1071D-04     B =  2.4589D-03
     rms-error for type  8:  V =  5.7667D-04     B =  2.2272D-03
     iter.  27     average:  V =  2.9127D-03     B =  2.6260D-03

     execution time for last iteration        11.785 sec


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


 *******************************************************************************
  27 ERR 0.291E-02 0.263E-02 EF  0.69818 -0.00002 D  32.766 M   0.0193  -0.0004
     ETOT      -3090.29941766    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391924     2     2    core     -
          Al     1  13   2  s  1/2      -6.754047     2     4    core     -
          Al     1  13   2  p  1/2      -3.997157
          Al     1  13   2  p  3/2      -3.964827     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630205     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140655     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696523
          Ti     2  22   2  p  3/2     -31.273521     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376488     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692236
          Ti     2  22   3  p  3/2      -1.644100     6    18    core     -

          V      3  23   1  s  1/2    -392.038385     2     2    core     -
          V      3  23   2  s  1/2     -42.993162     2     4    core     -
          V      3  23   2  p  1/2     -36.117587
          V      3  23   2  p  3/2     -35.597289     6    10    core     -
          V      3  23   3  s  1/2      -3.938723     2    12    core     -
          V      3  23   3  p  1/2      -2.082315
          V      3  23   3  p  3/2      -2.020856     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209806     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053716     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742112
          Cr     4  24   2  p  3/2     -40.108506     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492241     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461827
          Cr     4  24   3  p  3/2      -2.385101     6    18    core     -

          Al     5  13   1  s  1/2    -109.405030     2     2    core     -
          Al     5  13   2  s  1/2      -6.763798     2     4    core     -
          Al     5  13   2  p  1/2      -4.007019
          Al     5  13   2  p  3/2      -3.974673     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643357     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155060     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710789
          Ti     6  22   2  p  3/2     -31.287793     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387468     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702307
          Ti     6  22   3  p  3/2      -1.654080     6    18    core     -

          V      7  23   1  s  1/2    -392.051008     2     2    core     -
          V      7  23   2  s  1/2     -43.006237     2     4    core     -
          V      7  23   2  p  1/2     -36.130603
          V      7  23   2  p  3/2     -35.610307     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092556
          V      7  23   3  p  3/2      -2.031023     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217975     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061455     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749879
          Cr     8  24   2  p  3/2     -40.116270     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499199     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468444
          Cr     8  24   3  p  3/2      -2.391675     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39193669      -345272.717    -0.997
   1   1s1/2  1/2  -1   2    -109.39191166       345272.769     0.997
                                                      0.052    -0.000

   1   2s1/2 -1/2  -1  12      -6.75406218       -23340.127    -1.000
   1   2s1/2  1/2  -1   3      -6.75403195        23340.130     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96484604        -3544.611    -1.000
   1   2p3/2 -1/2  -2   4      -3.96483357        -1182.683    -0.332
   1   2p1/2 -1/2   1   5      -3.99715068        -6005.283     0.332
   1   2p3/2  1/2  -2   3      -3.96482111         1180.397     0.334
   1   2p1/2  1/2   1   3      -3.99716314         6007.563    -0.334
   1   2p3/2  3/2  -2   3      -3.96480865         3544.617     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63020897     -1761355.959    -0.992
   2   1s1/2  1/2  -1   2    -355.63020090      1761356.002     0.992
                                                      0.042    -0.000

   2   2s1/2 -1/2  -1   8     -38.14079858      -154129.897    -0.999
   2   2s1/2  1/2  -1   3     -38.14051134       154131.436     0.999
                                                      1.539    -0.000

   2   2p3/2 -3/2  -2  10     -31.27363570       -25846.446    -0.998
   2   2p3/2 -1/2  -2   3     -31.27355905        -8619.451    -0.332
   2   2p1/2 -1/2   1   5     -31.69648582       -45064.493     0.331
   2   2p3/2  1/2  -2   3     -31.27348242         8611.607     0.333
   2   2p1/2  1/2   1   3     -31.69656099        45072.073    -0.332
   2   2p3/2  3/2  -2   3     -31.27340582        25846.707     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37691422       -21229.502    -1.000
   2   3s1/2  1/2  -1   3      -3.37606093        21229.348     1.000
                                                     -0.154     0.000

   2   3p3/2 -3/2  -2  14      -1.64452449        -2968.295    -1.000
   2   3p3/2 -1/2  -2   4      -1.64423827        -1004.494    -0.317
   2   3p1/2 -1/2   1   5      -1.69209787        -5175.290     0.317
   2   3p3/2  1/2  -2   3      -1.64395544          975.110     0.349
   2   3p1/2  1/2   1   3      -1.69238098         5204.702    -0.349
   2   3p3/2  3/2  -2   3      -1.64367587         2968.258     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.417
                                      (S)             1.428
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000725

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03839010     -2023734.337    -0.991
   3   1s1/2  1/2  -1   2    -392.03837926      2023734.506     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.99372647      -180156.316    -0.998
   3   2s1/2  1/2  -1   3     -42.99259839       180162.511     0.998
                                                      6.195    -0.000

   3   2p3/2 -3/2  -2   9     -35.59773400       -30275.873    -0.998
   3   2p3/2 -1/2  -2   3     -35.59743701       -10106.634    -0.331
   3   2p1/2 -1/2   1   5     -36.11744199       -53000.024     0.330
   3   2p3/2  1/2  -2   3     -35.59714036        10077.703     0.334
   3   2p1/2  1/2   1   3     -36.11773250        53027.894    -0.333
   3   2p3/2  3/2  -2   3     -35.59684404        30276.921     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94019230       -25394.923    -1.000
   3   3s1/2  1/2  -1   3      -3.93725303        25393.011     1.000
                                                     -1.912     0.000

   3   3p3/2 -3/2  -2  14      -2.02229557        -3600.890    -1.000
   3   3p3/2 -1/2  -2   4      -2.02130513        -1250.916    -0.291
   3   3p1/2 -1/2   1   5      -2.08186425        -6273.667     0.290
   3   3p3/2  1/2  -2   4      -2.02034614         1156.003     0.374
   3   3p1/2  1/2   1   4      -2.08282601         6369.009    -0.374
   3   3p3/2  3/2  -2   3      -2.01941580         3600.450     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.429
                                      (S)             4.452
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000875

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20981096     -2312161.915    -0.990
   4   1s1/2  1/2  -1   2    -430.20980190      2312161.752     0.990
                                                     -0.164     0.000

   4   2s1/2 -1/2  -1   7     -48.05311608      -209115.477    -0.998
   4   2s1/2  1/2  -1   3     -48.05431647       209108.657     0.998
                                                     -6.820     0.000

   4   2p3/2 -3/2  -2   9     -40.10803858       -35187.769    -0.998
   4   2p3/2 -1/2  -2   3     -40.10834970       -11714.598    -0.334
   4   2p1/2 -1/2   1   5     -40.74226428       -61898.136     0.333
   4   2p3/2  1/2  -2   3     -40.10866113        11743.594     0.331
   4   2p1/2  1/2   1   3     -40.74195994        61870.308    -0.330
   4   2p3/2  3/2  -2   3     -40.10897285        35186.619     0.998
                                                      0.017     0.000

   4   3s1/2 -1/2  -1  11      -4.49085509       -29941.068    -1.000
   4   3s1/2  1/2  -1   3      -4.49362776        29944.533     1.000
                                                      3.466    -0.000

   4   3p3/2 -3/2  -2  14      -2.38376384        -4284.790    -1.000
   4   3p3/2 -1/2  -2   4      -2.38463499        -1388.468    -0.364
   4   3p1/2 -1/2   1   5      -2.46229562        -7603.960     0.364
   4   3p3/2  1/2  -2   4      -2.38552623         1472.608     0.302
   4   3p1/2  1/2   1   4      -2.46139940         7519.031    -0.301
   4   3p3/2  3/2  -2   3      -2.38643903         4285.578     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -3.502
                                      (S)            -3.518
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000246

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40503784      -345274.693    -0.997
   5   1s1/2  1/2  -1   2    -109.40502132       345274.738     0.997
                                                      0.044    -0.000

   5   2s1/2 -1/2  -1  12      -6.76380906       -23347.238    -1.000
   5   2s1/2  1/2  -1   3      -6.76378777        23347.248     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97468605        -3546.314    -1.000
   5   2p3/2 -1/2  -2   4      -3.97467712        -1182.926    -0.332
   5   2p1/2 -1/2   1   5      -4.00701446        -6008.464     0.332
   5   2p3/2  1/2  -2   3      -3.97466819         1181.288     0.334
   5   2p1/2  1/2   1   3      -4.00702338         6010.096    -0.334
   5   2p3/2  3/2  -2   3      -3.97465926         3546.321     1.000
                                                      0.000     0.000

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


          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    -355.64336062     -1761354.921    -0.992
   6   1s1/2  1/2  -1   2    -355.64335331      1761354.968     0.992
                                                      0.048    -0.000

   6   2s1/2 -1/2  -1   8     -38.15519099      -154129.189    -0.999
   6   2s1/2  1/2  -1   3     -38.15492882       154130.598     0.999
                                                      1.409    -0.000

   6   2p3/2 -3/2  -2  10     -31.28789826       -25846.110    -0.998
   6   2p3/2 -1/2  -2   3     -31.28782824        -8618.995    -0.332
   6   2p1/2 -1/2   1   5     -31.71075468       -45064.202     0.331
   6   2p3/2  1/2  -2   3     -31.28775824         8611.829     0.333
   6   2p1/2  1/2   1   3     -31.71082336        45071.127    -0.332
   6   2p3/2  3/2  -2   3     -31.28768826        25846.349     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38785971       -21248.738    -1.000
   6   3s1/2  1/2  -1   3      -3.38707616        21248.620     1.000
                                                     -0.119     0.000

   6   3p3/2 -3/2  -2  14      -1.65447099        -2972.725    -1.000
   6   3p3/2 -1/2  -2   4      -1.65420768        -1004.745    -0.319
   6   3p1/2 -1/2   1   5      -1.70217909        -5184.087     0.319
   6   3p3/2  1/2  -2   3      -1.65394723          977.701     0.348
   6   3p1/2  1/2   1   3      -1.70243974         5211.148    -0.347
   6   3p3/2  3/2  -2   3      -1.65368954         2972.701     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.329
                                      (S)             1.338
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000654

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05101206     -2023734.365    -0.991
   7   1s1/2  1/2  -1   2    -392.05100444      2023734.524     0.991
                                                      0.159    -0.000

   7   2s1/2 -1/2  -1   7     -43.00676663      -180156.320    -0.998
   7   2s1/2  1/2  -1   3     -43.00570819       180162.153     0.998
                                                      5.834    -0.000

   7   2p3/2 -3/2  -2   9     -35.61072459       -30275.776    -0.998
   7   2p3/2 -1/2  -2   3     -35.61044624       -10105.680    -0.331
   7   2p1/2 -1/2   1   5     -36.13046685       -53000.673     0.330
   7   2p3/2  1/2  -2   3     -35.61016818        10078.563     0.334
   7   2p1/2  1/2   1   3     -36.13073913        53026.792    -0.333
   7   2p3/2  3/2  -2   3     -35.60989042        30276.762     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95096421       -25409.415    -1.000
   7   3s1/2  1/2  -1   3      -3.94821079        25407.568     1.000
                                                     -1.847     0.000

   7   3p3/2 -3/2  -2  14      -2.03237191        -3604.423    -1.000
   7   3p3/2 -1/2  -2   4      -2.03144625        -1248.666    -0.293
   7   3p1/2 -1/2   1   5      -2.09213144        -6283.128     0.293
   7   3p3/2  1/2  -2   4      -2.03054807         1159.811     0.371
   7   3p1/2  1/2   1   4      -2.09303227         6372.396    -0.371
   7   3p3/2  3/2  -2   3      -2.02967506         3604.001     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      4.124
                                      (S)             4.146
  *********************************************************


          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    -430.21796789     -2312163.660    -0.990
   8   1s1/2  1/2  -1   2    -430.21798233      2312162.887     0.990
                                                     -0.773     0.000

   8   2s1/2 -1/2  -1   7     -48.05903403      -209126.100    -0.998
   8   2s1/2  1/2  -1   3     -48.06387606       209099.039     0.998
                                                    -27.061     0.000

   8   2p3/2 -3/2  -2   9     -40.11437526       -35189.612    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563337       -11670.821    -0.338
   8   2p1/2 -1/2   1   5     -40.75050109       -61940.457     0.337
   8   2p3/2  1/2  -2   3     -40.11689637        11788.431     0.327
   8   2p1/2  1/2   1   3     -40.74926618        61827.486    -0.326
   8   2p3/2  3/2  -2   3     -40.11816431        35185.043     0.998
                                                      0.069     0.000

   8   3s1/2 -1/2  -1  11      -4.49353585       -29944.028    -1.000
   8   3s1/2  1/2  -1   3      -4.50486146        29956.201     1.000
                                                     12.173    -0.000

   8   3p3/2 -3/2  -2  14      -2.38617950        -4285.781    -1.000
   8   3p3/2 -1/2  -2   4      -2.38950959        -1290.692    -0.451
   8   3p1/2 -1/2   1   5      -2.47061836        -7706.708     0.451
   8   3p3/2  1/2  -2   4      -2.39314026         1638.983     0.197
   8   3p1/2  1/2   1   4      -2.46697019         7355.663    -0.197
   8   3p3/2  3/2  -2   3      -2.39717117         4288.534     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -15.591
                                      (S)           -15.660
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001072


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318097506
                  INT       -0.0318097506     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001042027
                  INT       -0.0001042027     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004269
                  INT        0.0000004269     RAT   1.0000000001
 IT   2  charge   DNS       -0.0337820328
                  INT       -0.0337820328     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005116638
                  INT       -0.0005116638     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000523576
                  INT       -0.0000523576     RAT   1.0000000000
 IT   3  charge   DNS       -0.0107007632
                  INT       -0.0107007632     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018158807
                  INT       -0.0018158807     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000254931
                  INT        0.0000254931     RAT   1.0000000000
 IT   4  charge   DNS        0.0087761272
                  INT        0.0087761272     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010695213
                  INT       -0.0010695213     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000206013
                  INT        0.0000206013     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323692568
                  INT       -0.0323692568     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000920025
                  INT       -0.0000920025     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000031322
                  INT       -0.0000031322     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455560709
                  INT       -0.0455560709     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006476205
                  INT       -0.0006476205     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000106632
                  INT       -0.0000106632     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332300149
                  INT       -0.0332300149     RAT   1.0000000000
 IT   7  spin     DNS       -0.0010697389
                  INT       -0.0010697389     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000065534
                  INT        0.0000065534     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135099053
                  INT       -0.0135099053     RAT   1.0000000000
 IT   8  spin     DNS        0.0030051559
                  INT        0.0030051559     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001186776
                  INT       -0.0001186776     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9997732743
 <SCF>:     TOTDOSEF    32.7709347252  TOTDOSEFX   32.7709347252

 <CHRDNS>:  TOTNOS       8.9997732743  DQ          -0.0002267257
 <CHRDNS>:  TOTDOS      32.7709347252  TOTDOSX     32.7709347252


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00022673 els.
 E_F CORRECTION      0.00000692
 NEW FERMI ENERGY    0.69818945


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0010  -0.0003  -0.00000  0.00000    -0.90 s      0.06
  p    1.7080   1.5373    0.0023  -0.0016   0.00040  0.00000     0.01 ns     0.00
  d    1.6637   0.3310    0.0028   0.0002  -0.00153 -0.00003    -0.00 cor    0.06
  f    0.3820   0.0600   -0.0001   0.0002  -0.00041  0.00000   -0.00
 sum   3.9187   2.9786    0.0059  -0.0015  -0.00154 -0.00003    -0.89 v+c   -0.84
 E_band         1.28519834 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2047   0.5624    0.0003  -0.0005  -0.00000  0.00000    -2.62 s      1.43
  p    2.7908   0.6738   -0.0250  -0.0010   0.00052 -0.00002    -0.01 ns    -0.01
  d   16.2732   2.5999   -0.2007  -0.0111   0.01364 -0.00017    -0.00 cor    1.42
  f    0.4018   0.0668   -0.0001   0.0002  -0.00039  0.00000   -0.00
 sum  19.6704   3.9028   -0.2256  -0.0124   0.01377 -0.00018    -2.64 v+c   -1.22
 E_band         2.20319266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0005  -0.0009  -0.00000  0.00000    -4.56 s      4.45
  p    2.6296   0.7385   -0.0192  -0.0017   0.00053 -0.00001     0.01 ns    -0.02
  d   18.6116   3.5895   -0.0719  -0.0384   0.00692  0.00050     0.27 cor    4.43
  f    0.3864   0.0636   -0.0002   0.0002  -0.00038  0.00000   -0.00
 sum  21.8274   4.9963   -0.0907  -0.0408   0.00707  0.00050    -4.29 v+c    0.14
 E_band         2.85269582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.6367    0.0003  -0.0000  -0.00000 -0.00000     0.29 s     -3.52
  p    2.5789   0.7775   -0.0201  -0.0004   0.00059 -0.00002    -0.02 ns     0.02
  d   18.6226   4.6014   -0.1364   0.0187   0.02150 -0.00025    -0.17 cor   -3.50
  f    0.3717   0.0607    0.0000   0.0002  -0.00036  0.00000   -0.00
 sum  21.7735   6.0763   -0.1562   0.0185   0.02173 -0.00026     0.10 v+c   -3.40
 E_band         3.49328084 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0021  -0.0001  -0.00000  0.00000    -0.07 s      0.05
  p    1.6599   1.5403    0.0033  -0.0012   0.00013  0.00001     0.01 ns     0.00
  d    1.9490   0.3576   -0.0112  -0.0004  -0.00078 -0.00003     0.00 cor    0.06
  f    0.3711   0.0617   -0.0026  -0.0001  -0.00023 -0.00000    0.00
 sum   4.2095   3.0035   -0.0084  -0.0018  -0.00088 -0.00003    -0.05 v+c    0.00
 E_band         1.27279685 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0016  -0.0004  -0.00000  0.00000    -1.96 s      1.34
  p    2.4274   0.7101   -0.0119  -0.0012   0.00023  0.00000     0.01 ns    -0.01
  d   13.3572   2.5929    0.0289  -0.0091   0.00161  0.00001     0.03 cor    1.33
  f    0.4033   0.0680   -0.0027  -0.0002  -0.00024 -0.00000    0.00
 sum  16.4220   3.9263    0.0160  -0.0109   0.00160  0.00001    -1.92 v+c   -0.59
 E_band         2.17296349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0018  -0.0007  -0.00000  0.00000    -3.60 s      4.15
  p    2.3118   0.7705   -0.0084  -0.0018   0.00021  0.00001     0.02 ns    -0.02
  d   17.8269   3.5863    0.0915  -0.0304  -0.00218  0.00042     0.22 cor    4.12
  f    0.3870   0.0649   -0.0027  -0.0002  -0.00024 -0.00000    0.00
 sum  20.7597   5.0181    0.0822  -0.0330  -0.00221  0.00042    -3.36 v+c    0.77
 E_band         2.81797888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6261    0.0014   0.0013  -0.00000 -0.00000     8.12 s    -15.66
  p    2.2893   0.8042   -0.0125   0.0014   0.00030 -0.00002    -0.04 ns     0.07
  d   21.0635   4.6064   -0.0197   0.1420   0.06401 -0.00179    -1.28 cor  -15.59
  f    0.3717   0.0620   -0.0023  -0.0001  -0.00022 -0.00000    0.00
 sum  23.9628   6.0986   -0.0330   0.1447   0.06408 -0.00181     6.81 v+c   -8.78
 E_band         3.46691540 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7709   9.0000             0.0147           -0.00031
 E_band         4.88933677 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978636234382773     
 <SCF>:   QEL    21.902839880532504     
 <SCF>:   QEL    22.996317068908901     
 <SCF>:   QEL    24.076292089266637     
 <SCF>:   QEL    13.003531684645177     
 <SCF>:   QEL    21.926308341211310     
 <SCF>:   QEL    23.018117684531276     
 <SCF>:   QEL    24.098621255234686     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97864  -0.02136   0.00000    1  -0.00405   0.00284
       2   721  22  21.90284  -0.09716   0.00000    1  -0.00405   0.00284
       3   721  23  22.99632  -0.00368  -0.00000    1  -0.00405   0.00284
       4   721  24  24.07629   0.07629  -0.00000    1  -0.00405   0.00284
       5   721  13  13.00353   0.00353   0.00000    2   0.00405  -0.00284
       6   721  22  21.92631  -0.07369   0.00000    2   0.00405  -0.00284
       7   721  23  23.01812   0.01812   0.00000    2   0.00405  -0.00284
       8   721  24  24.09862   0.09862   0.00000    2   0.00405  -0.00284

     total energy       -3090.29942122

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.3188D-03     B =  5.1842D-04
     rms-error for type  2:  V =  1.6448D-03     B =  1.3185D-03
     rms-error for type  3:  V =  5.1815D-04     B =  1.7906D-03
     rms-error for type  4:  V =  4.9167D-04     B =  1.9651D-03
     rms-error for type  5:  V =  1.2798D-03     B =  3.5907D-04
     rms-error for type  6:  V =  8.3850D-04     B =  1.4255D-03
     rms-error for type  7:  V =  5.4346D-04     B =  2.6158D-03
     rms-error for type  8:  V =  3.3209D-04     B =  1.7612D-03
     iter.  28     average:  V =  1.6448D-03     B =  2.6158D-03

     execution time for last iteration        11.787 sec


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


 *******************************************************************************
  28 ERR 0.164E-02 0.262E-02 EF  0.69819  0.00001 D  32.771 M   0.0147  -0.0003
     ETOT      -3090.29942122    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391988     2     2    core     -
          Al     1  13   2  s  1/2      -6.754013     2     4    core     -
          Al     1  13   2  p  1/2      -3.997131
          Al     1  13   2  p  3/2      -3.964801     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630508     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140849     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696732
          Ti     2  22   2  p  3/2     -31.273728     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376523     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692265
          Ti     2  22   3  p  3/2      -1.644128     6    18    core     -

          V      3  23   1  s  1/2    -392.038618     2     2    core     -
          V      3  23   2  s  1/2     -42.993321     2     4    core     -
          V      3  23   2  p  1/2     -36.117756
          V      3  23   2  p  3/2     -35.597458     6    10    core     -
          V      3  23   3  s  1/2      -3.938749     2    12    core     -
          V      3  23   3  p  1/2      -2.082337
          V      3  23   3  p  3/2      -2.020877     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209975     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053832     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742236
          Cr     4  24   2  p  3/2     -40.108630     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492251     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461836
          Cr     4  24   3  p  3/2      -2.385110     6    18    core     -

          Al     5  13   1  s  1/2    -109.405043     2     2    core     -
          Al     5  13   2  s  1/2      -6.763737     2     4    core     -
          Al     5  13   2  p  1/2      -4.006963
          Al     5  13   2  p  3/2      -3.974617     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643601     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155207     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710949
          Ti     6  22   2  p  3/2     -31.287952     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387496     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702330
          Ti     6  22   3  p  3/2      -1.654103     6    18    core     -

          V      7  23   1  s  1/2    -392.051199     2     2    core     -
          V      7  23   2  s  1/2     -43.006359     2     4    core     -
          V      7  23   2  p  1/2     -36.130734
          V      7  23   2  p  3/2     -35.610438     6    10    core     -
          V      7  23   3  s  1/2      -3.949609     2    12    core     -
          V      7  23   3  p  1/2      -2.092575
          V      7  23   3  p  3/2      -2.031042     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218166     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061586     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750019
          Cr     8  24   2  p  3/2     -40.116410     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499218     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468463
          Cr     8  24   3  p  3/2      -2.391694     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39199622      -345272.785    -0.997
   1   1s1/2  1/2  -1   2    -109.39197929       345272.824     0.997
                                                      0.038    -0.000

   1   2s1/2 -1/2  -1  12      -6.75402377       -23340.180    -1.000
   1   2s1/2  1/2  -1   3      -6.75400317        23340.184     1.000
                                                      0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96481376        -3544.627    -1.000
   1   2p3/2 -1/2  -2   4      -3.96480519        -1182.330    -0.332
   1   2p1/2 -1/2   1   5      -3.99712635        -6005.667     0.332
   1   2p3/2  1/2  -2   3      -3.96479662         1180.759     0.334
   1   2p1/2  1/2   1   3      -3.99713491         6007.233    -0.334
   1   2p3/2  3/2  -2   3      -3.96478806         3544.632     1.000
                                                      0.000     0.000

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


          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    -355.63051187     -1761356.071    -0.992
   2   1s1/2  1/2  -1   2    -355.63050441      1761356.120     0.992
                                                      0.048    -0.000

   2   2s1/2 -1/2  -1   8     -38.14098113      -154130.223    -0.999
   2   2s1/2  1/2  -1   3     -38.14071650       154131.643     0.999
                                                      1.420    -0.000

   2   2p3/2 -3/2  -2  10     -31.27383438       -25846.513    -0.998
   2   2p3/2 -1/2  -2   3     -31.27376368        -8619.165    -0.332
   2   2p1/2 -1/2   1   5     -31.69669735       -45064.885     0.331
   2   2p3/2  1/2  -2   3     -31.27369300         8611.929     0.333
   2   2p1/2  1/2   1   3     -31.69676670        45071.877    -0.332
   2   2p3/2  3/2  -2   3     -31.27362234        25846.754     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37691681       -21229.794    -1.000
   2   3s1/2  1/2  -1   3      -3.37612914        21229.651     1.000
                                                     -0.143     0.000

   2   3p3/2 -3/2  -2  14      -1.64451979        -2968.353    -1.000
   2   3p3/2 -1/2  -2   4      -1.64425575        -1003.332    -0.319
   2   3p1/2 -1/2   1   5      -1.69213706        -5176.578     0.318
   2   3p3/2  1/2  -2   3      -1.64399459          976.201     0.348
   2   3p1/2  1/2   1   3      -1.69239847         5203.734    -0.347
   2   3p3/2  3/2  -2   3      -1.64373622         2968.320     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.315
                                      (S)             1.325
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000678

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03862250     -2023734.411    -0.991
   3   1s1/2  1/2  -1   2    -392.03861364      2023734.579     0.991
                                                      0.168    -0.000

   3   2s1/2 -1/2  -1   7     -42.99387195      -180156.591    -0.998
   3   2s1/2  1/2  -1   3     -42.99277003       180162.655     0.998
                                                      6.064    -0.000

   3   2p3/2 -3/2  -2   9     -35.59789216       -30275.928    -0.998
   3   2p3/2 -1/2  -2   3     -35.59760223       -10106.304    -0.331
   3   2p1/2 -1/2   1   5     -36.11761496       -53000.432     0.330
   3   2p3/2  1/2  -2   3     -35.59731262        10078.059     0.334
   3   2p1/2  1/2   1   3     -36.11789856        53027.638    -0.333
   3   2p3/2  3/2  -2   3     -35.59702332        30276.953     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94018504       -25395.182    -1.000
   3   3s1/2  1/2  -1   3      -3.93731380        25393.295     1.000
                                                     -1.887     0.000

   3   3p3/2 -3/2  -2  14      -2.02228293        -3600.942    -1.000
   3   3p3/2 -1/2  -2   4      -2.02131638        -1249.672    -0.292
   3   3p1/2 -1/2   1   5      -2.08189609        -6275.026     0.291
   3   3p3/2  1/2  -2   4      -2.02037979         1156.984     0.373
   3   3p1/2  1/2   1   4      -2.08283541         6368.139    -0.373
   3   3p3/2  3/2  -2   3      -2.01947056         3600.507     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.321
                                      (S)             4.344
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000852

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20998023     -2312161.893    -0.990
   4   1s1/2  1/2  -1   2    -430.20997017      2312161.873     0.990
                                                     -0.021     0.000

   4   2s1/2 -1/2  -1   7     -48.05367771      -209113.156    -0.998
   4   2s1/2  1/2  -1   3     -48.05398709       209111.331     0.998
                                                     -1.826     0.000

   4   2p3/2 -3/2  -2   9     -40.10851091       -35187.383    -0.998
   4   2p3/2 -1/2  -2   3     -40.10859008       -11725.393    -0.333
   4   2p1/2 -1/2   1   5     -40.74227512       -61887.840     0.332
   4   2p3/2  1/2  -2   3     -40.10866926        11732.764     0.332
   4   2p1/2  1/2   1   3     -40.74219784        61880.782    -0.331
   4   2p3/2  3/2  -2   3     -40.10874846        35187.075     0.998
                                                      0.005     0.000

   4   3s1/2 -1/2  -1  11      -4.49190874       -29942.341    -1.000
   4   3s1/2  1/2  -1   3      -4.49259289        29943.574     1.000
                                                      1.233    -0.000

   4   3p3/2 -3/2  -2  14      -2.38478602        -4285.069    -1.000
   4   3p3/2 -1/2  -2   4      -2.38500069        -1418.344    -0.341
   4   3p1/2 -1/2   1   5      -2.46194566        -7573.891     0.341
   4   3p3/2  1/2  -2   3      -2.38521658         1438.715     0.326
   4   3p1/2  1/2   1   3      -2.46172800         7553.233    -0.325
   4   3p3/2  3/2  -2   3      -2.38543370         4285.354     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -0.610
                                      (S)            -0.613
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000020

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40504636      -345274.747    -0.997
   5   1s1/2  1/2  -1   2    -109.40503875       345274.779     0.997
                                                      0.032    -0.000

   5   2s1/2 -1/2  -1  12      -6.76374239       -23347.260    -1.000
   5   2s1/2  1/2  -1   3      -6.76373137        23347.272     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97462411        -3546.323    -1.000
   5   2p3/2 -1/2  -2   3      -3.97461930        -1182.550    -0.333
   5   2p1/2 -1/2   1   5      -4.00696086        -6008.857     0.333
   5   2p3/2  1/2  -2   3      -3.97461450         1181.668     0.334
   5   2p1/2  1/2   1   3      -4.00696565         6009.733    -0.333
   5   2p3/2  3/2  -2   3      -3.97460969         3546.328     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    -355.64360412     -1761355.023    -0.992
   6   1s1/2  1/2  -1   2    -355.64359744      1761355.074     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.15531677      -154129.527    -0.999
   6   2s1/2  1/2  -1   3     -38.15509730       154130.707     0.999
                                                      1.180    -0.000

   6   2p3/2 -3/2  -2  10     -31.28804043       -25846.178    -0.998
   6   2p3/2 -1/2  -2   3     -31.28798167        -8618.435    -0.332
   6   2p1/2 -1/2   1   5     -31.71092012       -45064.842     0.332
   6   2p3/2  1/2  -2   3     -31.28792292         8612.421     0.333
   6   2p1/2  1/2   1   3     -31.71097776        45070.655    -0.332
   6   2p3/2  3/2  -2   3     -31.28786419        25846.377     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38782518       -21248.920    -1.000
   6   3s1/2  1/2  -1   3      -3.38716591        21248.831     1.000
                                                     -0.090     0.000

   6   3p3/2 -3/2  -2  14      -1.65443267        -2972.760    -1.000
   6   3p3/2 -1/2  -2   4      -1.65421111        -1002.540    -0.321
   6   3p1/2 -1/2   1   5      -1.70222250        -5186.377     0.321
   6   3p3/2  1/2  -2   3      -1.65399158          979.747     0.345
   6   3p1/2  1/2   1   3      -1.70244217         5209.179    -0.345
   6   3p3/2  3/2  -2   3      -1.65377402         2972.745     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.133
                                      (S)             1.141
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000576

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05120177     -2023734.442    -0.991
   7   1s1/2  1/2  -1   2    -392.05119646      2023734.591     0.991
                                                      0.150    -0.000

   7   2s1/2 -1/2  -1   7     -43.00684735      -180156.717    -0.998
   7   2s1/2  1/2  -1   3     -43.00587048       180162.116     0.998
                                                      5.399    -0.000

   7   2p3/2 -3/2  -2   9     -35.61082282       -30275.851    -0.998
   7   2p3/2 -1/2  -2   3     -35.61056611       -10104.635    -0.331
   7   2p1/2 -1/2   1   5     -36.13060873       -53001.759     0.330
   7   2p3/2  1/2  -2   3     -35.61030965        10079.624     0.334
   7   2p1/2  1/2   1   3     -36.13085984        53025.846    -0.333
   7   2p3/2  3/2  -2   3     -35.61005344        30276.763     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95088028       -25409.531    -1.000
   7   3s1/2  1/2  -1   3      -3.94833824        25407.804     1.000
                                                     -1.727     0.000

   7   3p3/2 -3/2  -2  14      -2.03228673        -3604.443    -1.000
   7   3p3/2 -1/2  -2   4      -2.03143422        -1244.835    -0.297
   7   3p1/2 -1/2   1   5      -2.09218133        -6287.045     0.296
   7   3p3/2  1/2  -2   4      -2.03060506         1162.827     0.368
   7   3p1/2  1/2   1   4      -2.09301297         6369.438    -0.368
   7   3p3/2  3/2  -2   3      -2.02979741         3604.050     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.802
                                      (S)             3.821
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000695

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21815865     -2312163.664    -0.990
   8   1s1/2  1/2  -1   2    -430.21817272      2312163.002     0.990
                                                     -0.662     0.000

   8   2s1/2 -1/2  -1   7     -48.05950772      -209124.370    -0.998
   8   2s1/2  1/2  -1   3     -48.06366472       209101.149     0.998
                                                    -23.221     0.000

   8   2p3/2 -3/2  -2   9     -40.11478284       -35189.325    -0.998
   8   2p3/2 -1/2  -2   4     -40.11586371       -11679.010    -0.337
   8   2p1/2 -1/2   1   5     -40.75055306       -61932.675     0.336
   8   2p3/2  1/2  -2   3     -40.11694819        11779.996     0.328
   8   2p1/2  1/2   1   3     -40.74949268        61835.670    -0.327
   8   2p3/2  3/2  -2   3     -40.11803631        35185.405     0.998
                                                      0.059     0.000

   8   3s1/2 -1/2  -1  11      -4.49435815       -29945.050    -1.000
   8   3s1/2  1/2  -1   3      -4.50407874        29955.513     1.000
                                                     10.463    -0.000

   8   3p3/2 -3/2  -2  14      -2.38697736        -4286.003    -1.000
   8   3p3/2 -1/2  -2   4      -2.38987405        -1306.355    -0.436
   8   3p1/2 -1/2   1   5      -2.47029049        -7690.914     0.435
   8   3p3/2  1/2  -2   4      -2.39299739         1604.638     0.218
   8   3p1/2  1/2   1   4      -2.46715210         7390.263    -0.217
   8   3p3/2  3/2  -2   3      -2.39641058         4288.370     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -13.361
                                      (S)           -13.420
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000918


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318116359
                  INT       -0.0318116359     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000757854
                  INT       -0.0000757854     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000034
                  INT        0.0000000034     RAT   1.0000000006
 IT   2  charge   DNS       -0.0337619346
                  INT       -0.0337619346     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004563236
                  INT       -0.0004563236     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000379794
                  INT       -0.0000379794     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106846772
                  INT       -0.0106846772     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016874379
                  INT       -0.0016874379     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000349411
                  INT        0.0000349411     RAT   1.0000000000
 IT   4  charge   DNS        0.0087833336
                  INT        0.0087833336     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012102744
                  INT       -0.0012102744     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000182022
                  INT        0.0000182022     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323688064
                  INT       -0.0323688064     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000728617
                  INT       -0.0000728617     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000026800
                  INT       -0.0000026800     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455578953
                  INT       -0.0455578953     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005262011
                  INT       -0.0005262011     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000010082
                  INT       -0.0000010082     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332360788
                  INT       -0.0332360788     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007725652
                  INT       -0.0007725652     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000093436
                  INT        0.0000093436     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135046750
                  INT       -0.0135046750     RAT   1.0000000000
 IT   8  spin     DNS        0.0029089618
                  INT        0.0029089618     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001034678
                  INT       -0.0001034678     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002292455
 <SCF>:     TOTDOSEF    32.7649405904  TOTDOSEFX   32.7649405904

 <CHRDNS>:  TOTNOS       9.0002292455  DQ           0.0002292455
 <CHRDNS>:  TOTDOS      32.7649405904  TOTDOSX     32.7649405904


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00022925 els.
 E_F CORRECTION     -0.00000700
 NEW FERMI ENERGY    0.69818245


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0009  -0.0002  -0.00000  0.00000    -0.62 s      0.04
  p    1.7074   1.5373    0.0054  -0.0011   0.00032 -0.00000     0.01 ns     0.00
  d    1.6637   0.3310    0.0041   0.0001  -0.00121 -0.00002    -0.00 cor    0.04
  f    0.3820   0.0600    0.0006   0.0002  -0.00033 -0.00000   -0.00
 sum   3.9180   2.9786    0.0109  -0.0011  -0.00121 -0.00002    -0.62 v+c   -0.58
 E_band         1.28518224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624    0.0005  -0.0004  -0.00000  0.00000    -2.07 s      1.32
  p    2.7901   0.6738   -0.0149  -0.0009   0.00040 -0.00001    -0.01 ns    -0.01
  d   16.2728   2.5998   -0.1829  -0.0098   0.01248 -0.00011     0.01 cor    1.31
  f    0.4017   0.0668    0.0006   0.0001  -0.00032  0.00000   -0.00
 sum  19.6692   3.9028   -0.1967  -0.0110   0.01257 -0.00012    -2.08 v+c   -0.76
 E_band         2.20315789 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0006  -0.0008  -0.00000  0.00000    -4.00 s      4.34
  p    2.6289   0.7385   -0.0097  -0.0016   0.00041 -0.00001     0.01 ns    -0.02
  d   18.6085   3.5895   -0.0600  -0.0364   0.00447  0.00053     0.27 cor    4.32
  f    0.3863   0.0636    0.0005   0.0001  -0.00031  0.00000   -0.00
 sum  21.8235   4.9962   -0.0685  -0.0386   0.00457  0.00053    -3.73 v+c    0.60
 E_band         2.85264788 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367    0.0005  -0.0002  -0.00000  0.00000    -0.93 s     -0.61
  p    2.5780   0.7775   -0.0100  -0.0007   0.00045 -0.00001    -0.01 ns     0.00
  d   18.6118   4.6015   -0.0352  -0.0030   0.00968 -0.00001     0.01 cor   -0.61
  f    0.3717   0.0607    0.0007   0.0002  -0.00030  0.00000   -0.00
 sum  21.7617   6.0764   -0.0441  -0.0038   0.00983 -0.00002    -0.93 v+c   -1.54
 E_band         3.49329712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0020   0.0001  -0.00000 -0.00000     0.32 s      0.04
  p    1.6595   1.5402    0.0060  -0.0008   0.00005  0.00001     0.01 ns     0.00
  d    1.9489   0.3576   -0.0082  -0.0006  -0.00028 -0.00002     0.00 cor    0.04
  f    0.3711   0.0617   -0.0017  -0.0002  -0.00012 -0.00000    0.00
 sum   4.2089   3.0035   -0.0020  -0.0015  -0.00035 -0.00002     0.33 v+c    0.38
 E_band         1.27277041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0019  -0.0003  -0.00000  0.00000    -1.39 s      1.14
  p    2.4268   0.7100   -0.0030  -0.0012   0.00012  0.00000     0.02 ns    -0.01
  d   13.3559   2.5929    0.0630  -0.0071   0.00001  0.00006     0.03 cor    1.13
  f    0.4032   0.0680   -0.0017  -0.0002  -0.00014 -0.00000    0.00
 sum  16.4199   3.9262    0.0601  -0.0088  -0.00000  0.00006    -1.34 v+c   -0.20
 E_band         2.17290740 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5964    0.0020  -0.0006  -0.00000  0.00000    -2.92 s      3.82
  p    2.3113   0.7705   -0.0003  -0.0017   0.00009  0.00001     0.03 ns    -0.02
  d   17.8262   3.5862    0.1193  -0.0260  -0.00396  0.00040     0.20 cor    3.80
  f    0.3870   0.0649   -0.0018  -0.0002  -0.00013 -0.00000    0.00
 sum  20.7583   5.0181    0.1192  -0.0284  -0.00399  0.00041    -2.69 v+c    1.11
 E_band         2.81792991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6261    0.0016   0.0012  -0.00000 -0.00000     7.33 s    -13.42
  p    2.2886   0.8042   -0.0040   0.0011   0.00017 -0.00001    -0.03 ns     0.06
  d   21.0624   4.6066    0.0060   0.1247   0.05471 -0.00154    -1.11 cor  -13.36
  f    0.3716   0.0620   -0.0014  -0.0001  -0.00012 -0.00000    0.00
 sum  23.9610   6.0988    0.0023   0.1269   0.05476 -0.00155     6.19 v+c   -7.17
 E_band         3.46705967 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7649   9.0000             0.0075           -0.00015
 E_band         4.88931708 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978641861578820     
 <SCF>:   QEL    21.902777547248192     
 <SCF>:   QEL    22.996237422756828     
 <SCF>:   QEL    24.076379291705678     
 <SCF>:   QEL    13.003492150023881     
 <SCF>:   QEL    21.926238103852082     
 <SCF>:   QEL    23.018069252657540     
 <SCF>:   QEL    24.098815229330345     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97864  -0.02136   0.00000    1  -0.00405   0.00284
       2   721  22  21.90278  -0.09722  -0.00000    1  -0.00405   0.00284
       3   721  23  22.99624  -0.00376  -0.00000    1  -0.00405   0.00284
       4   721  24  24.07638   0.07638   0.00000    1  -0.00405   0.00284
       5   721  13  13.00349   0.00349   0.00000    2   0.00405  -0.00284
       6   721  22  21.92624  -0.07376  -0.00000    2   0.00405  -0.00284
       7   721  23  23.01807   0.01807   0.00000    2   0.00405  -0.00284
       8   721  24  24.09882   0.09882  -0.00000    2   0.00405  -0.00284

     total energy       -3090.29942617

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750713
 *******************************************************************************

     rms-error for type  1:  V =  1.0928D-03     B =  5.0860D-04
     rms-error for type  2:  V =  6.8707D-04     B =  1.4859D-03
     rms-error for type  3:  V =  1.2626D-03     B =  2.0385D-03
     rms-error for type  4:  V =  1.3210D-03     B =  1.0817D-03
     rms-error for type  5:  V =  1.3376D-03     B =  3.7344D-04
     rms-error for type  6:  V =  3.8587D-04     B =  1.5050D-03
     rms-error for type  7:  V =  1.1780D-03     B =  2.8772D-03
     rms-error for type  8:  V =  2.3884D-03     B =  1.0970D-03
     iter.  29     average:  V =  2.3884D-03     B =  2.8772D-03

     execution time for last iteration        11.073 sec


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


 *******************************************************************************
  29 ERR 0.239E-02 0.288E-02 EF  0.69818 -0.00001 D  32.765 M   0.0075  -0.0002
     ETOT      -3090.29942617    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391965     2     2    core     -
          Al     1  13   2  s  1/2      -6.753936     2     4    core     -
          Al     1  13   2  p  1/2      -3.997058
          Al     1  13   2  p  3/2      -3.964729     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630567     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140842     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696733
          Ti     2  22   2  p  3/2     -31.273729     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376495     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692240
          Ti     2  22   3  p  3/2      -1.644103     6    18    core     -

          V      3  23   1  s  1/2    -392.038760     2     2    core     -
          V      3  23   2  s  1/2     -42.993373     2     4    core     -
          V      3  23   2  p  1/2     -36.117820
          V      3  23   2  p  3/2     -35.597520     6    10    core     -
          V      3  23   3  s  1/2      -3.938735     2    12    core     -
          V      3  23   3  p  1/2      -2.082323
          V      3  23   3  p  3/2      -2.020863     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210361     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054037     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742466
          Cr     4  24   2  p  3/2     -40.108857     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492249     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461832
          Cr     4  24   3  p  3/2      -2.385105     6    18    core     -

          Al     5  13   1  s  1/2    -109.405037     2     2    core     -
          Al     5  13   2  s  1/2      -6.763673     2     4    core     -
          Al     5  13   2  p  1/2      -4.006905
          Al     5  13   2  p  3/2      -3.974559     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643665     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155209     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710958
          Ti     6  22   2  p  3/2     -31.287961     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387473     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702310
          Ti     6  22   3  p  3/2      -1.654084     6    18    core     -

          V      7  23   1  s  1/2    -392.051328     2     2    core     -
          V      7  23   2  s  1/2     -43.006407     2     4    core     -
          V      7  23   2  p  1/2     -36.130792
          V      7  23   2  p  3/2     -35.610496     6    10    core     -
          V      7  23   3  s  1/2      -3.949596     2    12    core     -
          V      7  23   3  p  1/2      -2.092562
          V      7  23   3  p  3/2      -2.031029     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218519     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061772     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750228
          Cr     8  24   2  p  3/2     -40.116616     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499215     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468458
          Cr     8  24   3  p  3/2      -2.391688     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39197353      -345272.806    -0.997
   1   1s1/2  1/2  -1   2    -109.39195717       345272.843     0.997
                                                      0.037    -0.000

   1   2s1/2 -1/2  -1  12      -6.75394577       -23340.202    -1.000
   1   2s1/2  1/2  -1   3      -6.75392586        23340.206     1.000
                                                      0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96474104        -3544.634    -1.000
   1   2p3/2 -1/2  -2   4      -3.96473275        -1182.306    -0.333
   1   2p1/2 -1/2   1   5      -3.99705427        -6005.704     0.332
   1   2p3/2  1/2  -2   3      -3.96472446         1180.786     0.334
   1   2p1/2  1/2   1   3      -3.99706255         6007.219    -0.334
   1   2p3/2  3/2  -2   3      -3.96471618         3544.639     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63057076     -1761356.150    -0.992
   2   1s1/2  1/2  -1   2    -355.63056334      1761356.199     0.992
                                                      0.049    -0.000

   2   2s1/2 -1/2  -1   8     -38.14097301      -154130.340    -0.999
   2   2s1/2  1/2  -1   3     -38.14071051       154131.749     0.999
                                                      1.408    -0.000

   2   2p3/2 -3/2  -2  10     -31.27383387       -25846.542    -0.998
   2   2p3/2 -1/2  -2   3     -31.27376373        -8619.145    -0.332
   2   2p1/2 -1/2   1   5     -31.69669846       -45064.960     0.331
   2   2p3/2  1/2  -2   3     -31.27369361         8611.967     0.333
   2   2p1/2  1/2   1   3     -31.69676726        45071.897    -0.332
   2   2p3/2  3/2  -2   3     -31.27362351        25846.780     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37688576       -21229.747    -1.000
   2   3s1/2  1/2  -1   3      -3.37610432        21229.605     1.000
                                                     -0.142     0.000

   2   3p3/2 -3/2  -2  14      -1.64449185        -2968.340    -1.000
   2   3p3/2 -1/2  -2   4      -1.64422991        -1003.216    -0.319
   2   3p1/2 -1/2   1   5      -1.69211299        -5176.669     0.319
   2   3p3/2  1/2  -2   3      -1.64397081          976.299     0.347
   2   3p1/2  1/2   1   3      -1.69237234         5203.611    -0.347
   2   3p3/2  3/2  -2   3      -1.64371445         2968.308     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.305
                                      (S)             1.315
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000673

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03876445     -2023734.520    -0.991
   3   1s1/2  1/2  -1   2    -392.03875573      2023734.688     0.991
                                                      0.168    -0.000

   3   2s1/2 -1/2  -1   7     -42.99392156      -180156.786    -0.998
   3   2s1/2  1/2  -1   3     -42.99282365       180162.829     0.998
                                                      6.043    -0.000

   3   2p3/2 -3/2  -2   9     -35.59795297       -30275.972    -0.998
   3   2p3/2 -1/2  -2   3     -35.59766411       -10106.266    -0.331
   3   2p1/2 -1/2   1   5     -36.11767870       -53000.556     0.330
   3   2p3/2  1/2  -2   3     -35.59737556        10078.125     0.334
   3   2p1/2  1/2   1   3     -36.11796127        53027.662    -0.333
   3   2p3/2  3/2  -2   3     -35.59708733        30276.993     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94016518       -25395.236    -1.000
   3   3s1/2  1/2  -1   3      -3.93730432        25393.354     1.000
                                                     -1.882     0.000

   3   3p3/2 -3/2  -2  14      -2.02226360        -3600.950    -1.000
   3   3p3/2 -1/2  -2   4      -2.02130066        -1249.484    -0.292
   3   3p1/2 -1/2   1   5      -2.08188351        -6275.234     0.292
   3   3p3/2  1/2  -2   4      -2.02036747         1157.133     0.373
   3   3p1/2  1/2   1   4      -2.08281943         6368.008    -0.373
   3   3p3/2  3/2  -2   3      -2.01946144         3600.517     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.305
                                      (S)             4.328
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000849

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21036566     -2312162.127    -0.990
   4   1s1/2  1/2  -1   2    -430.21035582      2312162.113     0.990
                                                     -0.014     0.000

   4   2s1/2 -1/2  -1   7     -48.05390510      -209113.475    -0.998
   4   2s1/2  1/2  -1   3     -48.05416958       209111.903     0.998
                                                     -1.572     0.000

   4   2p3/2 -3/2  -2   9     -40.10875606       -35187.457    -0.998
   4   2p3/2 -1/2  -2   3     -40.10882356       -11725.967    -0.333
   4   2p1/2 -1/2   1   5     -40.74249896       -61887.486     0.332
   4   2p3/2  1/2  -2   3     -40.10889107        11732.252     0.332
   4   2p1/2  1/2   1   3     -40.74243309        61881.470    -0.331
   4   2p3/2  3/2  -2   3     -40.10895860        35187.192     0.998
                                                      0.004     0.000

   4   3s1/2 -1/2  -1  11      -4.49195903       -29942.728    -1.000
   4   3s1/2  1/2  -1   3      -4.49253927        29943.839     1.000
                                                      1.110    -0.000

   4   3p3/2 -3/2  -2  14      -2.38483114        -4285.144    -1.000
   4   3p3/2 -1/2  -2   4      -2.38501264        -1419.909    -0.340
   4   3p1/2 -1/2   1   5      -2.46192443        -7572.440     0.339
   4   3p3/2  1/2  -2   3      -2.38519500         1437.119     0.327
   4   3p1/2  1/2   1   3      -2.46174047         7554.971    -0.327
   4   3p3/2  3/2  -2   3      -2.38537825         4285.401     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -0.473
                                      (S)            -0.475
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000009

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40504076      -345274.768    -0.997
   5   1s1/2  1/2  -1   2    -109.40503378       345274.800     0.997
                                                      0.031    -0.000

   5   2s1/2 -1/2  -1  12      -6.76367849       -23347.288    -1.000
   5   2s1/2  1/2  -1   3      -6.76366820        23347.301     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97456565        -3546.332    -1.000
   5   2p3/2 -1/2  -2   3      -3.97456113        -1182.526    -0.333
   5   2p1/2 -1/2   1   5      -4.00690307        -6008.897     0.333
   5   2p3/2  1/2  -2   3      -3.97455662         1181.698     0.334
   5   2p1/2  1/2   1   3      -4.00690757         6009.720    -0.333
   5   2p3/2  3/2  -2   3      -3.97455210         3546.337     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64366875     -1761355.096    -0.992
   6   1s1/2  1/2  -1   2    -355.64366212      1761355.147     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.15531701      -154129.644    -0.999
   6   2s1/2  1/2  -1   3     -38.15510099       154130.806     0.999
                                                      1.162    -0.000

   6   2p3/2 -3/2  -2  10     -31.28804813       -25846.206    -0.998
   6   2p3/2 -1/2  -2   3     -31.28799028        -8618.397    -0.332
   6   2p1/2 -1/2   1   5     -31.71093011       -45064.933     0.332
   6   2p3/2  1/2  -2   3     -31.28793244         8612.476     0.333
   6   2p1/2  1/2   1   3     -31.71098686        45070.656    -0.332
   6   2p3/2  3/2  -2   3     -31.28787461        25846.402     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38779808       -21248.891    -1.000
   6   3s1/2  1/2  -1   3      -3.38714884        21248.804     1.000
                                                     -0.087     0.000

   6   3p3/2 -3/2  -2  14      -1.65440798        -2972.751    -1.000
   6   3p3/2 -1/2  -2   4      -1.65418979        -1002.359    -0.321
   6   3p1/2 -1/2   1   5      -1.70220424        -5186.542     0.321
   6   3p3/2  1/2  -2   3      -1.65397357          979.909     0.345
   6   3p1/2  1/2   1   3      -1.70242059         5209.000    -0.345
   6   3p3/2  3/2  -2   3      -1.65375926         2972.737     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.117
                                      (S)             1.125
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000569

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05133105     -2023734.539    -0.991
   7   1s1/2  1/2  -1   2    -392.05132589      2023734.687     0.991
                                                      0.149    -0.000

   7   2s1/2 -1/2  -1   7     -43.00689095      -180156.905    -0.998
   7   2s1/2  1/2  -1   3     -43.00592232       180162.260     0.998
                                                      5.355    -0.000

   7   2p3/2 -3/2  -2   9     -35.61087707       -30275.893    -0.998
   7   2p3/2 -1/2  -2   3     -35.61062254       -10104.541    -0.331
   7   2p1/2 -1/2   1   5     -36.13066804       -53001.929     0.330
   7   2p3/2  1/2  -2   3     -35.61036825        10079.742     0.334
   7   2p1/2  1/2   1   3     -36.13091702        53025.811    -0.333
   7   2p3/2  3/2  -2   3     -35.61011420        30276.798     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95085678       -25409.581    -1.000
   7   3s1/2  1/2  -1   3      -3.94833601        25407.867     1.000
                                                     -1.714     0.000

   7   3p3/2 -3/2  -2  14      -2.03226368        -3604.450    -1.000
   7   3p3/2 -1/2  -2   4      -2.03141851        -1244.453    -0.297
   7   3p1/2 -1/2   1   5      -2.09217198        -6287.447     0.297
   7   3p3/2  1/2  -2   4      -2.03059628         1163.134     0.368
   7   3p1/2  1/2   1   4      -2.09299666         6369.149    -0.368
   7   3p3/2  3/2  -2   3      -2.02979522         3604.060     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.769
                                      (S)             3.789
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000690

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851171     -2312163.881    -0.990
   8   1s1/2  1/2  -1   2    -430.21852601      2312163.224     0.990
                                                     -0.657     0.000

   8   2s1/2 -1/2  -1   7     -48.05971156      -209124.678    -0.998
   8   2s1/2  1/2  -1   3     -48.06383270       209101.660     0.998
                                                    -23.018     0.000

   8   2p3/2 -3/2  -2   9     -40.11500371       -35189.396    -0.998
   8   2p3/2 -1/2  -2   4     -40.11607533       -11679.467    -0.337
   8   2p1/2 -1/2   1   5     -40.75075711       -61932.420     0.336
   8   2p3/2  1/2  -2   3     -40.11715050        11779.585     0.328
   8   2p1/2  1/2   1   3     -40.74970583        61836.246    -0.327
   8   2p3/2  3/2  -2   3     -40.11822925        35185.510     0.998
                                                      0.059     0.000

   8   3s1/2 -1/2  -1  11      -4.49439642       -29945.393    -1.000
   8   3s1/2  1/2  -1   3      -4.50403437        29955.757     1.000
                                                     10.364    -0.000

   8   3p3/2 -3/2  -2  14      -2.38701129        -4286.069    -1.000
   8   3p3/2 -1/2  -2   4      -2.38988542        -1307.209    -0.435
   8   3p1/2 -1/2   1   5      -2.47026799        -7690.164     0.435
   8   3p3/2  1/2  -2   4      -2.39298265         1602.934     0.219
   8   3p1/2  1/2   1   4      -2.46715585         7392.093    -0.218
   8   3p3/2  3/2  -2   3      -2.39636457         4288.414     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -13.252
                                      (S)           -13.311
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000911


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318094277
                  INT       -0.0318094277     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000745224
                  INT       -0.0000745224     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000059
                  INT       -0.0000000059     RAT   0.9999999977
 IT   2  charge   DNS       -0.0337752217
                  INT       -0.0337752217     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004511523
                  INT       -0.0004511523     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000374309
                  INT       -0.0000374309     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106909484
                  INT       -0.0106909484     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016790343
                  INT       -0.0016790343     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000352513
                  INT        0.0000352513     RAT   1.0000000000
 IT   4  charge   DNS        0.0087885960
                  INT        0.0087885960     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012177240
                  INT       -0.0012177240     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000180376
                  INT        0.0000180376     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323676595
                  INT       -0.0323676595     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000718779
                  INT       -0.0000718779     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000026477
                  INT       -0.0000026477     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455592958
                  INT       -0.0455592958     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005198103
                  INT       -0.0005198103     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000005767
                  INT       -0.0000005767     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332345261
                  INT       -0.0332345261     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007567158
                  INT       -0.0007567158     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000093438
                  INT        0.0000093438     RAT   1.0000000000
 IT   8  charge   DNS       -0.0134996171
                  INT       -0.0134996171     RAT   1.0000000000
 IT   8  spin     DNS        0.0029026957
                  INT        0.0029026957     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001027891
                  INT       -0.0001027891     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9996298265
 <SCF>:     TOTDOSEF    32.7704784333  TOTDOSEFX   32.7704784333

 <CHRDNS>:  TOTNOS       8.9996298265  DQ          -0.0003701735
 <CHRDNS>:  TOTDOS      32.7704784333  TOTDOSX     32.7704784333


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00037017 els.
 E_F CORRECTION      0.00001130
 NEW FERMI ENERGY    0.69819375


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0009  -0.0002  -0.00000  0.00000    -0.61 s      0.04
  p    1.7079   1.5373    0.0055  -0.0011   0.00032 -0.00000     0.01 ns     0.00
  d    1.6637   0.3310    0.0041   0.0001  -0.00119 -0.00002    -0.00 cor    0.04
  f    0.3820   0.0600    0.0006   0.0002  -0.00033 -0.00000   -0.00
 sum   3.9186   2.9786    0.0111  -0.0010  -0.00120 -0.00002    -0.61 v+c   -0.57
 E_band         1.28521324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2047   0.5624    0.0005  -0.0004  -0.00000  0.00000    -2.05 s      1.31
  p    2.7908   0.6738   -0.0145  -0.0009   0.00040 -0.00001    -0.01 ns    -0.01
  d   16.2743   2.5998   -0.1822  -0.0097   0.01241 -0.00010     0.01 cor    1.30
  f    0.4018   0.0668    0.0007   0.0001  -0.00031  0.00000   -0.00
 sum  19.6715   3.9028   -0.1955  -0.0108   0.01249 -0.00012    -2.05 v+c   -0.75
 E_band         2.20319988 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0006  -0.0007  -0.00000  0.00000    -3.97 s      4.33
  p    2.6297   0.7385   -0.0094  -0.0016   0.00041 -0.00001     0.01 ns    -0.02
  d   18.6123   3.5895   -0.0600  -0.0362   0.00437  0.00053     0.27 cor    4.31
  f    0.3864   0.0636    0.0006   0.0001  -0.00031  0.00000   -0.00
 sum  21.8281   4.9963   -0.0682  -0.0384   0.00447  0.00053    -3.69 v+c    0.61
 E_band         2.85270696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.6367    0.0005  -0.0002  -0.00000  0.00000    -0.99 s     -0.48
  p    2.5788   0.7775   -0.0096  -0.0008   0.00044 -0.00001    -0.01 ns     0.00
  d   18.6167   4.6014   -0.0308  -0.0041   0.00910  0.00000     0.02 cor   -0.47
  f    0.3718   0.0607    0.0007   0.0002  -0.00030  0.00000   -0.00
 sum  21.7675   6.0763   -0.0392  -0.0049   0.00925 -0.00001    -0.98 v+c   -1.45
 E_band         3.49333259 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0020   0.0001  -0.00000 -0.00000     0.34 s      0.04
  p    1.6599   1.5403    0.0061  -0.0008   0.00005  0.00001     0.01 ns     0.00
  d    1.9490   0.3576   -0.0081  -0.0006  -0.00026 -0.00002     0.00 cor    0.04
  f    0.3711   0.0617   -0.0017  -0.0002  -0.00012 -0.00000    0.00
 sum   4.2095   3.0035   -0.0017  -0.0015  -0.00033 -0.00002     0.35 v+c    0.39
 E_band         1.27280848 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0019  -0.0003  -0.00000  0.00000    -1.36 s      1.12
  p    2.4275   0.7101   -0.0027  -0.0012   0.00012  0.00000     0.02 ns    -0.01
  d   13.3571   2.5929    0.0645  -0.0070  -0.00007  0.00006     0.03 cor    1.12
  f    0.4033   0.0680   -0.0017  -0.0002  -0.00013 -0.00000    0.00
 sum  16.4219   3.9263    0.0620  -0.0086  -0.00009  0.00006    -1.30 v+c   -0.19
 E_band         2.17296509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0020  -0.0006  -0.00000  0.00000    -2.88 s      3.79
  p    2.3120   0.7705    0.0001  -0.0016   0.00009  0.00001     0.03 ns    -0.02
  d   17.8282   3.5862    0.1205  -0.0256  -0.00403  0.00040     0.20 cor    3.77
  f    0.3870   0.0649   -0.0018  -0.0002  -0.00013 -0.00000    0.00
 sum  20.7611   5.0181    0.1208  -0.0281  -0.00407  0.00041    -2.65 v+c    1.12
 E_band         2.81799400 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6261    0.0016   0.0012  -0.00000 -0.00000     7.29 s    -13.31
  p    2.2893   0.8042   -0.0036   0.0011   0.00017 -0.00001    -0.03 ns     0.06
  d   21.0653   4.6065    0.0070   0.1238   0.05422 -0.00152    -1.10 cor  -13.25
  f    0.3717   0.0620   -0.0014  -0.0001  -0.00012 -0.00000    0.00
 sum  23.9646   6.0988    0.0037   0.1260   0.05427 -0.00154     6.16 v+c   -7.09
 E_band         3.46709935 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7705   9.0000             0.0072           -0.00015
 E_band         4.88940961 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978638471581331     
 <SCF>:   QEL    21.902796166421535     
 <SCF>:   QEL    22.996261672351416     
 <SCF>:   QEL    24.076315571023336     
 <SCF>:   QEL    13.003512864991203     
 <SCF>:   QEL    21.926279005729665     
 <SCF>:   QEL    23.018096033853677     
 <SCF>:   QEL    24.098752582726679     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97864  -0.02136  -0.00000    1  -0.00406   0.00285
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00406   0.00285
       3   721  23  22.99626  -0.00374   0.00000    1  -0.00406   0.00285
       4   721  24  24.07632   0.07632   0.00000    1  -0.00406   0.00285
       5   721  13  13.00351   0.00351  -0.00000    2   0.00406  -0.00285
       6   721  22  21.92628  -0.07372   0.00000    2   0.00406  -0.00285
       7   721  23  23.01810   0.01810  -0.00000    2   0.00406  -0.00285
       8   721  24  24.09875   0.09875   0.00000    2   0.00406  -0.00285

     total energy       -3090.29942591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750716
 *******************************************************************************

     rms-error for type  1:  V =  9.8996D-04     B =  5.0503D-04
     rms-error for type  2:  V =  1.0291D-03     B =  1.4920D-03
     rms-error for type  3:  V =  9.6884D-04     B =  2.0437D-03
     rms-error for type  4:  V =  7.2319D-04     B =  1.0517D-03
     rms-error for type  5:  V =  1.1832D-03     B =  3.7346D-04
     rms-error for type  6:  V =  3.6018D-04     B =  1.5017D-03
     rms-error for type  7:  V =  1.0064D-03     B =  2.8784D-03
     rms-error for type  8:  V =  1.3862D-03     B =  1.0756D-03
     iter.  30     average:  V =  1.3862D-03     B =  2.8784D-03

     execution time for last iteration        11.051 sec


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


 *******************************************************************************
  30 ERR 0.139E-02 0.288E-02 EF  0.69819  0.00001 D  32.770 M   0.0072  -0.0001
     ETOT      -3090.29942591    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391939     2     2    core     -
          Al     1  13   2  s  1/2      -6.753965     2     4    core     -
          Al     1  13   2  p  1/2      -3.997084
          Al     1  13   2  p  3/2      -3.964754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630373     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140756     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696634
          Ti     2  22   2  p  3/2     -31.273630     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376492     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692238
          Ti     2  22   3  p  3/2      -1.644101     6    18    core     -

          V      3  23   1  s  1/2    -392.038520     2     2    core     -
          V      3  23   2  s  1/2     -42.993250     2     4    core     -
          V      3  23   2  p  1/2     -36.117682
          V      3  23   2  p  3/2     -35.597384     6    10    core     -
          V      3  23   3  s  1/2      -3.938725     2    12    core     -
          V      3  23   3  p  1/2      -2.082316
          V      3  23   3  p  3/2      -2.020856     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210012     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053867     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742272
          Cr     4  24   2  p  3/2     -40.108665     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492244     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461827
          Cr     4  24   3  p  3/2      -2.385101     6    18    core     -

          Al     5  13   1  s  1/2    -109.405009     2     2    core     -
          Al     5  13   2  s  1/2      -6.763694     2     4    core     -
          Al     5  13   2  p  1/2      -4.006923
          Al     5  13   2  p  3/2      -3.974577     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643507     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155143     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710881
          Ti     6  22   2  p  3/2     -31.287885     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387472     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702309
          Ti     6  22   3  p  3/2      -1.654083     6    18    core     -

          V      7  23   1  s  1/2    -392.051135     2     2    core     -
          V      7  23   2  s  1/2     -43.006314     2     4    core     -
          V      7  23   2  p  1/2     -36.130686
          V      7  23   2  p  3/2     -35.610391     6    10    core     -
          V      7  23   3  s  1/2      -3.949591     2    12    core     -
          V      7  23   3  p  1/2      -2.092557
          V      7  23   3  p  3/2      -2.031025     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218207     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061628     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750062
          Cr     8  24   2  p  3/2     -40.116452     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499213     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468455
          Cr     8  24   3  p  3/2      -2.391686     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39194762      -345272.758    -0.997
   1   1s1/2  1/2  -1   2    -109.39193084       345272.795     0.997
                                                      0.038    -0.000

   1   2s1/2 -1/2  -1  12      -6.75397480       -23340.179    -1.000
   1   2s1/2  1/2  -1   3      -6.75395440        23340.183     1.000
                                                      0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96476675        -3544.627    -1.000
   1   2p3/2 -1/2  -2   4      -3.96475828        -1182.320    -0.332
   1   2p1/2 -1/2   1   5      -3.99707954        -6005.675     0.332
   1   2p3/2  1/2  -2   3      -3.96474981         1180.767     0.334
   1   2p1/2  1/2   1   3      -3.99708800         6007.223    -0.334
   1   2p3/2  3/2  -2   3      -3.96474135         3544.631     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63037647     -1761356.014    -0.992
   2   1s1/2  1/2  -1   2    -355.63036914      1761356.061     0.992
                                                      0.047    -0.000

   2   2s1/2 -1/2  -1   8     -38.14088532      -154130.132    -0.999
   2   2s1/2  1/2  -1   3     -38.14062600       154131.523     0.999
                                                      1.391    -0.000

   2   2p3/2 -3/2  -2  10     -31.27373415       -25846.494    -0.998
   2   2p3/2 -1/2  -2   3     -31.27366487        -8619.085    -0.332
   2   2p1/2 -1/2   1   5     -31.69659956       -45064.918     0.331
   2   2p3/2  1/2  -2   3     -31.27359561         8611.995     0.333
   2   2p1/2  1/2   1   3     -31.69666751        45071.770    -0.332
   2   2p3/2  3/2  -2   3     -31.27352637        25846.730     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37687768       -21229.662    -1.000
   2   3s1/2  1/2  -1   3      -3.37610606        21229.521     1.000
                                                     -0.141     0.000

   2   3p3/2 -3/2  -2  14      -1.64448491        -2968.324    -1.000
   2   3p3/2 -1/2  -2   4      -1.64422632        -1003.032    -0.319
   2   3p1/2 -1/2   1   5      -1.69211227        -5176.820     0.319
   2   3p3/2  1/2  -2   3      -1.64397050          976.456     0.347
   2   3p1/2  1/2   1   3      -1.69236834         5203.420    -0.347
   2   3p3/2  3/2  -2   3      -1.64371735         2968.292     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.287
                                      (S)             1.297
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000663

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03852429     -2023734.370    -0.991
   3   1s1/2  1/2  -1   2    -392.03851554      2023734.535     0.991
                                                      0.165    -0.000

   3   2s1/2 -1/2  -1   7     -42.99379329      -180156.555    -0.998
   3   2s1/2  1/2  -1   3     -42.99270703       180162.532     0.998
                                                      5.977    -0.000

   3   2p3/2 -3/2  -2   9     -35.59781183       -30275.919    -0.998
   3   2p3/2 -1/2  -2   3     -35.59752602       -10106.097    -0.331
   3   2p1/2 -1/2   1   5     -36.11754252       -53000.600     0.330
   3   2p3/2  1/2  -2   3     -35.59724053        10078.254     0.334
   3   2p1/2  1/2   1   3     -36.11782209        53027.419    -0.333
   3   2p3/2  3/2  -2   3     -35.59695534        30276.930     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94014062       -25395.064    -1.000
   3   3s1/2  1/2  -1   3      -3.93731035        25393.203     1.000
                                                     -1.861     0.000

   3   3p3/2 -3/2  -2  14      -2.02224191        -3600.916    -1.000
   3   3p3/2 -1/2  -2   4      -2.02128957        -1248.914    -0.292
   3   3p1/2 -1/2   1   5      -2.08188063        -6275.740     0.292
   3   3p3/2  1/2  -2   4      -2.02036634         1157.552     0.372
   3   3p1/2  1/2   1   4      -2.08280656         6367.521    -0.372
   3   3p3/2  3/2  -2   3      -2.01946970         3600.487     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.259
                                      (S)             4.282
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000839

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21001647     -2312161.888    -0.990
   4   1s1/2  1/2  -1   2    -430.21000661      2312161.868     0.990
                                                     -0.020     0.000

   4   2s1/2 -1/2  -1   7     -48.05371831      -209113.144    -0.998
   4   2s1/2  1/2  -1   3     -48.05401628       209111.385     0.998
                                                     -1.759     0.000

   4   2p3/2 -3/2  -2   9     -40.10855086       -35187.380    -0.998
   4   2p3/2 -1/2  -2   3     -40.10862709       -11725.531    -0.333
   4   2p1/2 -1/2   1   5     -40.74230928       -61887.715     0.332
   4   2p3/2  1/2  -2   3     -40.10870333        11732.628     0.332
   4   2p1/2  1/2   1   3     -40.74223487        61880.919    -0.331
   4   2p3/2  3/2  -2   3     -40.10877959        35187.084     0.998
                                                      0.005     0.000

   4   3s1/2 -1/2  -1  11      -4.49191379       -29942.497    -1.000
   4   3s1/2  1/2  -1   3      -4.49257352        29943.681     1.000
                                                      1.184    -0.000

   4   3p3/2 -3/2  -2  14      -2.38478823        -4285.100    -1.000
   4   3p3/2 -1/2  -2   4      -2.38499533        -1418.705    -0.340
   4   3p1/2 -1/2   1   5      -2.46193288        -7573.576     0.340
   4   3p3/2  1/2  -2   3      -2.38520355         1438.353     0.326
   4   3p1/2  1/2   1   3      -2.46172295         7553.652    -0.326
   4   3p3/2  3/2  -2   3      -2.38541292         4285.373     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -0.592
                                      (S)            -0.595
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000019

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40501317      -345274.724    -0.997
   5   1s1/2  1/2  -1   2    -109.40500574       345274.756     0.997
                                                      0.032    -0.000

   5   2s1/2 -1/2  -1  12      -6.76369931       -23347.271    -1.000
   5   2s1/2  1/2  -1   3      -6.76368852        23347.283     1.000
                                                      0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.97458364        -3546.326    -1.000
   5   2p3/2 -1/2  -2   3      -3.97457893        -1182.541    -0.333
   5   2p1/2 -1/2   1   5      -4.00692061        -6008.869     0.333
   5   2p3/2  1/2  -2   3      -3.97457423         1181.678     0.334
   5   2p1/2  1/2   1   3      -4.00692531         6009.728    -0.333
   5   2p3/2  3/2  -2   3      -3.97456952         3546.331     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64351011     -1761354.977    -0.992
   6   1s1/2  1/2  -1   2    -355.64350343      1761355.027     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.15524993      -154129.470    -0.999
   6   2s1/2  1/2  -1   3     -38.15503656       154130.617     0.999
                                                      1.146    -0.000

   6   2p3/2 -3/2  -2  10     -31.28797085       -25846.166    -0.998
   6   2p3/2 -1/2  -2   3     -31.28791369        -8618.347    -0.332
   6   2p1/2 -1/2   1   5     -31.71085346       -45064.896     0.332
   6   2p3/2  1/2  -2   3     -31.28785655         8612.498     0.333
   6   2p1/2  1/2   1   3     -31.71090953        45070.550    -0.332
   6   2p3/2  3/2  -2   3     -31.28779943        25846.359     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38779238       -21248.836    -1.000
   6   3s1/2  1/2  -1   3      -3.38715136        21248.750     1.000
                                                     -0.086     0.000

   6   3p3/2 -3/2  -2  14      -1.65440282        -2972.741    -1.000
   6   3p3/2 -1/2  -2   4      -1.65418741        -1002.208    -0.321
   6   3p1/2 -1/2   1   5      -1.70220432        -5186.672     0.321
   6   3p3/2  1/2  -2   3      -1.65397393          980.043     0.345
   6   3p1/2  1/2   1   3      -1.70241794         5208.845    -0.345
   6   3p3/2  3/2  -2   3      -1.65376230         2972.727     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.102
                                      (S)             1.110
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000561

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05113743     -2023734.408    -0.991
   7   1s1/2  1/2  -1   2    -392.05113215      2023734.554     0.991
                                                      0.146    -0.000

   7   2s1/2 -1/2  -1   7     -43.00678951      -180156.733    -0.998
   7   2s1/2  1/2  -1   3     -43.00583768       180161.994     0.998
                                                      5.260    -0.000

   7   2p3/2 -3/2  -2   9     -35.61076553       -30275.853    -0.998
   7   2p3/2 -1/2  -2   3     -35.61051540       -10104.310    -0.331
   7   2p1/2 -1/2   1   5     -36.13056429       -53002.051     0.330
   7   2p3/2  1/2  -2   3     -35.61026549        10079.939     0.334
   7   2p1/2  1/2   1   3     -36.13080898        53025.522    -0.333
   7   2p3/2  3/2  -2   3     -35.61001583        30276.741     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95082899       -25409.457    -1.000
   7   3s1/2  1/2  -1   3      -3.94835202        25407.774     1.000
                                                     -1.682     0.000

   7   3p3/2 -3/2  -2  14      -2.03223786        -3604.426    -1.000
   7   3p3/2 -1/2  -2   4      -2.03140773        -1243.659    -0.297
   7   3p1/2 -1/2   1   5      -2.09217357        -6288.201     0.297
   7   3p3/2  1/2  -2   4      -2.03059974         1163.751     0.368
   7   3p1/2  1/2   1   4      -2.09298397         6368.484    -0.367
   7   3p3/2  3/2  -2   3      -2.02981221         3604.043     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.705
                                      (S)             3.724
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000678

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21819990     -2312163.653    -0.990
   8   1s1/2  1/2  -1   2    -430.21821409      2312162.993     0.990
                                                     -0.660     0.000

   8   2s1/2 -1/2  -1   7     -48.05955798      -209124.344    -0.998
   8   2s1/2  1/2  -1   3     -48.06369882       209101.215     0.998
                                                    -23.128     0.000

   8   2p3/2 -3/2  -2   9     -40.11483178       -35189.320    -0.998
   8   2p3/2 -1/2  -2   4     -40.11590850       -11679.203    -0.337
   8   2p1/2 -1/2   1   5     -40.75059370       -61932.496     0.336
   8   2p3/2  1/2  -2   3     -40.11698880        11779.799     0.328
   8   2p1/2  1/2   1   3     -40.74953741        61835.864    -0.327
   8   2p3/2  3/2  -2   3     -40.11807270        35185.415     0.998
                                                      0.059     0.000

   8   3s1/2 -1/2  -1  11      -4.49437066       -29945.236    -1.000
   8   3s1/2  1/2  -1   3      -4.50405536        29955.640     1.000
                                                     10.404    -0.000

   8   3p3/2 -3/2  -2  14      -2.38698628        -4286.040    -1.000
   8   3p3/2 -1/2  -2   4      -2.38987333        -1306.722    -0.435
   8   3p1/2 -1/2   1   5      -2.47027536        -7690.602     0.435
   8   3p3/2  1/2  -2   4      -2.39298550         1603.910     0.218
   8   3p1/2  1/2   1   4      -2.46714823         7391.060    -0.218
   8   3p3/2  3/2  -2   3      -2.39638530         4288.394     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -13.326
                                      (S)           -13.384
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000916


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318110590
                  INT       -0.0318110590     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000760016
                  INT       -0.0000760016     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000454
                  INT        0.0000000454     RAT   0.9999999999
 IT   2  charge   DNS       -0.0337637776
                  INT       -0.0337637776     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004460240
                  INT       -0.0004460240     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000383923
                  INT       -0.0000383923     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106844604
                  INT       -0.0106844604     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016747415
                  INT       -0.0016747415     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000343191
                  INT        0.0000343191     RAT   1.0000000000
 IT   4  charge   DNS        0.0087856864
                  INT        0.0087856864     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012152237
                  INT       -0.0012152237     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000180117
                  INT        0.0000180117     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323685064
                  INT       -0.0323685064     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000725524
                  INT       -0.0000725524     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000026322
                  INT       -0.0000026322     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455565646
                  INT       -0.0455565646     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005223784
                  INT       -0.0005223784     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000011474
                  INT       -0.0000011474     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332341129
                  INT       -0.0332341129     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007594188
                  INT       -0.0007594188     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000084817
                  INT        0.0000084817     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135049252
                  INT       -0.0135049252     RAT   1.0000000000
 IT   8  spin     DNS        0.0028961032
                  INT        0.0028961032     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001033694
                  INT       -0.0001033694     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000595359
 <SCF>:     TOTDOSEF    32.7662561452  TOTDOSEFX   32.7662561452

 <CHRDNS>:  TOTNOS       9.0000595359  DQ           0.0000595359
 <CHRDNS>:  TOTDOS      32.7662561452  TOTDOSX     32.7662561452


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005954 els.
 E_F CORRECTION     -0.00000182
 NEW FERMI ENERGY    0.69819193


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0009  -0.0002  -0.00000  0.00000    -0.63 s      0.04
  p    1.7075   1.5373    0.0051  -0.0011   0.00032 -0.00000     0.01 ns     0.00
  d    1.6637   0.3310    0.0041   0.0002  -0.00120 -0.00002    -0.00 cor    0.04
  f    0.3820   0.0600    0.0006   0.0002  -0.00033 -0.00000   -0.00
 sum   3.9181   2.9786    0.0107  -0.0011  -0.00121 -0.00002    -0.63 v+c   -0.59
 E_band         1.28520994 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624    0.0005  -0.0004  -0.00000  0.00000    -2.06 s      1.30
  p    2.7903   0.6738   -0.0152  -0.0009   0.00040 -0.00001    -0.01 ns    -0.01
  d   16.2729   2.5998   -0.1836  -0.0096   0.01242 -0.00011     0.00 cor    1.29
  f    0.4017   0.0668    0.0006   0.0001  -0.00031  0.00000   -0.00
 sum  19.6695   3.9028   -0.1977  -0.0108   0.01250 -0.00012    -2.07 v+c   -0.78
 E_band         2.20320493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0006  -0.0007  -0.00000  0.00000    -3.97 s      4.28
  p    2.6291   0.7385   -0.0100  -0.0016   0.00041 -0.00001     0.01 ns    -0.02
  d   18.6089   3.5895   -0.0627  -0.0360   0.00456  0.00053     0.27 cor    4.26
  f    0.3863   0.0636    0.0005   0.0001  -0.00031  0.00000   -0.00
 sum  21.8241   4.9963   -0.0716  -0.0381   0.00466  0.00052    -3.70 v+c    0.56
 E_band         2.85271289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.6367    0.0005  -0.0002  -0.00000  0.00000    -0.95 s     -0.60
  p    2.5782   0.7775   -0.0103  -0.0007   0.00045 -0.00001    -0.01 ns     0.00
  d   18.6135   4.6014   -0.0361  -0.0033   0.00953 -0.00001     0.01 cor   -0.59
  f    0.3717   0.0607    0.0007   0.0002  -0.00030  0.00000   -0.00
 sum  21.7637   6.0763   -0.0452  -0.0041   0.00968 -0.00002    -0.94 v+c   -1.53
 E_band         3.49331271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0020   0.0001  -0.00000 -0.00000     0.31 s      0.04
  p    1.6595   1.5403    0.0058  -0.0008   0.00005  0.00001     0.01 ns     0.00
  d    1.9490   0.3576   -0.0082  -0.0006  -0.00028 -0.00002     0.00 cor    0.04
  f    0.3711   0.0617   -0.0017  -0.0002  -0.00012 -0.00000    0.00
 sum   4.2091   3.0035   -0.0022  -0.0015  -0.00036 -0.00002     0.32 v+c    0.37
 E_band         1.27280253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0018  -0.0003  -0.00000  0.00000    -1.37 s      1.11
  p    2.4270   0.7101   -0.0033  -0.0011   0.00012  0.00000     0.02 ns    -0.01
  d   13.3559   2.5929    0.0626  -0.0070  -0.00003  0.00006     0.03 cor    1.10
  f    0.4032   0.0680   -0.0017  -0.0002  -0.00014 -0.00000    0.00
 sum  16.4202   3.9263    0.0594  -0.0086  -0.00005  0.00006    -1.32 v+c   -0.22
 E_band         2.17296645 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0019  -0.0006  -0.00000  0.00000    -2.86 s      3.72
  p    2.3114   0.7705   -0.0005  -0.0016   0.00009  0.00001     0.02 ns    -0.02
  d   17.8264   3.5863    0.1188  -0.0253  -0.00390  0.00039     0.20 cor    3.70
  f    0.3870   0.0649   -0.0018  -0.0002  -0.00013 -0.00000    0.00
 sum  20.7586   5.0181    0.1184  -0.0277  -0.00394  0.00039    -2.64 v+c    1.07
 E_band         2.81798889 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6261    0.0016   0.0012  -0.00000 -0.00000     7.30 s    -13.38
  p    2.2888   0.8042   -0.0042   0.0011   0.00017 -0.00001    -0.03 ns     0.06
  d   21.0638   4.6064    0.0055   0.1243   0.05445 -0.00153    -1.10 cor  -13.33
  f    0.3716   0.0620   -0.0014  -0.0001  -0.00012 -0.00000    0.00
 sum  23.9625   6.0987    0.0014   0.1265   0.05450 -0.00155     6.17 v+c   -7.15
 E_band         3.46705428 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7663   9.0000             0.0077           -0.00016
 E_band         4.88939284 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978644834910334     
 <SCF>:   QEL    21.902815545965741     
 <SCF>:   QEL    22.996295646268649     
 <SCF>:   QEL    24.076294319654782     
 <SCF>:   QEL    13.003510301424850     
 <SCF>:   QEL    21.926294301921658     
 <SCF>:   QEL    23.018109913431211     
 <SCF>:   QEL    24.098685148410059     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97864  -0.02136  -0.00000    1  -0.00406   0.00284
       2   721  22  21.90282  -0.09718   0.00000    1  -0.00406   0.00284
       3   721  23  22.99630  -0.00370  -0.00000    1  -0.00406   0.00284
       4   721  24  24.07629   0.07629   0.00000    1  -0.00406   0.00284
       5   721  13  13.00351   0.00351   0.00000    2   0.00406  -0.00284
       6   721  22  21.92629  -0.07371   0.00000    2   0.00406  -0.00284
       7   721  23  23.01811   0.01811  -0.00000    2   0.00406  -0.00284
       8   721  24  24.09869   0.09869   0.00000    2   0.00406  -0.00284

     total energy       -3090.29942629

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750716
 *******************************************************************************

     rms-error for type  1:  V =  9.9863D-04     B =  4.8960D-04
     rms-error for type  2:  V =  1.1707D-03     B =  1.4428D-03
     rms-error for type  3:  V =  6.1770D-04     B =  1.9827D-03
     rms-error for type  4:  V =  5.6418D-04     B =  1.0808D-03
     rms-error for type  5:  V =  1.1535D-03     B =  3.5975D-04
     rms-error for type  6:  V =  5.7735D-04     B =  1.4508D-03
     rms-error for type  7:  V =  6.8505D-04     B =  2.8013D-03
     rms-error for type  8:  V =  5.9071D-04     B =  1.1087D-03
     iter.  31     average:  V =  1.1707D-03     B =  2.8013D-03

     execution time for last iteration        11.064 sec


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


 *******************************************************************************
  31 ERR 0.117E-02 0.280E-02 EF  0.69819 -0.00000 D  32.766 M   0.0077  -0.0002
     ETOT      -3090.29942629    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391915     2     2    core     -
          Al     1  13   2  s  1/2      -6.753940     2     4    core     -
          Al     1  13   2  p  1/2      -3.997062
          Al     1  13   2  p  3/2      -3.964733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630284     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140749     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696618
          Ti     2  22   2  p  3/2     -31.273616     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644108     6    18    core     -

          V      3  23   1  s  1/2    -392.038345     2     2    core     -
          V      3  23   2  s  1/2     -42.993186     2     4    core     -
          V      3  23   2  p  1/2     -36.117604
          V      3  23   2  p  3/2     -35.597307     6    10    core     -
          V      3  23   3  s  1/2      -3.938725     2    12    core     -
          V      3  23   3  p  1/2      -2.082315
          V      3  23   3  p  3/2      -2.020855     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209671     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053735     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742113
          Cr     4  24   2  p  3/2     -40.108508     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492237     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461820
          Cr     4  24   3  p  3/2      -2.385095     6    18    core     -

          Al     5  13   1  s  1/2    -109.404956     2     2    core     -
          Al     5  13   2  s  1/2      -6.763642     2     4    core     -
          Al     5  13   2  p  1/2      -4.006875
          Al     5  13   2  p  3/2      -3.974528     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643434     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155139     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710870
          Ti     6  22   2  p  3/2     -31.287874     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387478     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702313
          Ti     6  22   3  p  3/2      -1.654087     6    18    core     -

          V      7  23   1  s  1/2    -392.050995     2     2    core     -
          V      7  23   2  s  1/2     -43.006266     2     4    core     -
          V      7  23   2  p  1/2     -36.130628
          V      7  23   2  p  3/2     -35.610333     6    10    core     -
          V      7  23   3  s  1/2      -3.949590     2    12    core     -
          V      7  23   3  p  1/2      -2.092557
          V      7  23   3  p  3/2      -2.031024     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217914     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061527     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749936
          Cr     8  24   2  p  3/2     -40.116328     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499211     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468452
          Cr     8  24   3  p  3/2      -2.391683     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39192278      -345272.707    -0.997
   1   1s1/2  1/2  -1   2    -109.39190700       345272.742     0.997
                                                      0.035    -0.000

   1   2s1/2 -1/2  -1  12      -6.75394958       -23340.198    -1.000
   1   2s1/2  1/2  -1   3      -6.75393040        23340.202     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96474457        -3544.630    -1.000
   1   2p3/2 -1/2  -2   3      -3.96473660        -1182.275    -0.333
   1   2p1/2 -1/2   1   5      -3.99705840        -6005.727     0.332
   1   2p3/2  1/2  -2   3      -3.96472865         1180.815     0.334
   1   2p1/2  1/2   1   3      -3.99706635         6007.182    -0.334
   1   2p3/2  3/2  -2   3      -3.96472069         3544.634     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63028791     -1761355.885    -0.992
   2   1s1/2  1/2  -1   2    -355.63028081      1761355.931     0.992
                                                      0.046    -0.000

   2   2s1/2 -1/2  -1   8     -38.14087372      -154130.020    -0.999
   2   2s1/2  1/2  -1   3     -38.14062461       154131.356     0.999
                                                      1.336    -0.000

   2   2p3/2 -3/2  -2  10     -31.27371532       -25846.466    -0.998
   2   2p3/2 -1/2  -2   3     -31.27364875        -8618.935    -0.332
   2   2p1/2 -1/2   1   5     -31.69658552       -45064.995     0.332
   2   2p3/2  1/2  -2   3     -31.27358221         8612.123     0.333
   2   2p1/2  1/2   1   3     -31.69665081        45071.579    -0.332
   2   2p3/2  3/2  -2   3     -31.27351569        25846.692     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37687213       -21229.730    -1.000
   2   3s1/2  1/2  -1   3      -3.37613104        21229.593     1.000
                                                     -0.137     0.000

   2   3p3/2 -3/2  -2  14      -1.64447677        -2968.339    -1.000
   2   3p3/2 -1/2  -2   4      -1.64422854        -1002.486    -0.320
   2   3p1/2 -1/2   1   5      -1.69212445        -5177.396     0.319
   2   3p3/2  1/2  -2   3      -1.64398286          976.964     0.347
   2   3p1/2  1/2   1   3      -1.69237037         5202.942    -0.347
   2   3p3/2  3/2  -2   3      -1.64373965         2968.307     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.235
                                      (S)             1.245
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000636

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03834887     -2023734.200    -0.991
   3   1s1/2  1/2  -1   2    -392.03834046      2023734.362     0.991
                                                      0.161    -0.000

   3   2s1/2 -1/2  -1   7     -42.99371585      -180156.400    -0.998
   3   2s1/2  1/2  -1   3     -42.99265554       180162.236     0.998
                                                      5.835    -0.000

   3   2p3/2 -3/2  -2   9     -35.59772492       -30275.881    -0.998
   3   2p3/2 -1/2  -2   3     -35.59744596       -10105.745    -0.331
   3   2p1/2 -1/2   1   5     -36.11746822       -53000.835     0.330
   3   2p3/2  1/2  -2   3     -35.59716730        10078.568     0.334
   3   2p1/2  1/2   1   3     -36.11774110        53027.012    -0.333
   3   2p3/2  3/2  -2   3     -35.59688893        30276.867     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94010608       -25395.023    -1.000
   3   3s1/2  1/2  -1   3      -3.93734367        25393.204     1.000
                                                     -1.819     0.000

   3   3p3/2 -3/2  -2  14      -2.02220764        -3600.907    -1.000
   3   3p3/2 -1/2  -2   4      -2.02127885        -1247.671    -0.293
   3   3p1/2 -1/2   1   5      -2.08188935        -6276.979     0.293
   3   3p3/2  1/2  -2   4      -2.02037776         1158.508     0.372
   3   3p1/2  1/2   1   4      -2.08279309         6366.552    -0.371
   3   3p3/2  3/2  -2   3      -2.01950202         3600.488     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.156
                                      (S)             4.178
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000818

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20967602     -2312161.583    -0.990
   4   1s1/2  1/2  -1   2    -430.20966636      2312161.577     0.990
                                                     -0.006     0.000

   4   2s1/2 -1/2  -1   7     -48.05363359      -209112.420    -0.998
   4   2s1/2  1/2  -1   3     -48.05383559       209111.204     0.998
                                                     -1.216     0.000

   4   2p3/2 -3/2  -2   9     -40.10843114       -35187.233    -0.998
   4   2p3/2 -1/2  -2   3     -40.10848242       -11726.658    -0.333
   4   2p1/2 -1/2   1   5     -40.74213788       -61886.424     0.332
   4   2p3/2  1/2  -2   3     -40.10853370        11731.431     0.332
   4   2p1/2  1/2   1   3     -40.74208787        61881.859    -0.331
   4   2p3/2  3/2  -2   2     -40.10858500        35187.029     0.998
                                                      0.003     0.000

   4   3s1/2 -1/2  -1  11      -4.49201842       -29942.555    -1.000
   4   3s1/2  1/2  -1   3      -4.49245608        29943.466     1.000
                                                      0.910    -0.000

   4   3p3/2 -3/2  -2  14      -2.38488945        -4285.114    -1.000
   4   3p3/2 -1/2  -2   3      -2.38502570        -1422.004    -0.338
   4   3p1/2 -1/2   1   5      -2.46188995        -7570.210     0.338
   4   3p3/2  1/2  -2   3      -2.38516244         1434.910     0.328
   4   3p1/2  1/2   1   3      -2.46175190         7557.090    -0.328
   4   3p3/2  3/2  -2   3      -2.38529968         4285.325     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -0.310
                                      (S)            -0.312
  *********************************************************


          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    -109.40495901      -345274.672    -0.997
   5   1s1/2  1/2  -1   2    -109.40495267       345274.702     0.997
                                                      0.030    -0.000

   5   2s1/2 -1/2  -1  12      -6.76364720       -23347.283    -1.000
   5   2s1/2  1/2  -1   3      -6.76363769        23347.295     1.000
                                                      0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.97453456        -3546.327    -1.000
   5   2p3/2 -1/2  -2   3      -3.97453039        -1182.493    -0.333
   5   2p1/2 -1/2   1   5      -4.00687261        -6008.920     0.333
   5   2p3/2  1/2  -2   3      -3.97452621         1181.727     0.334
   5   2p1/2  1/2   1   3      -4.00687677         6009.681    -0.333
   5   2p3/2  3/2  -2   3      -3.97452204         3546.332     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64343757     -1761354.864    -0.992
   6   1s1/2  1/2  -1   2    -355.64343094      1761354.912     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.15523891      -154129.393    -0.999
   6   2s1/2  1/2  -1   3     -38.15503897       154130.466     0.999
                                                      1.072    -0.000

   6   2p3/2 -3/2  -2  10     -31.28795456       -25846.145    -0.998
   6   2p3/2 -1/2  -2   3     -31.28790095        -8618.157    -0.332
   6   2p1/2 -1/2   1   5     -31.71084372       -45065.024     0.332
   6   2p3/2  1/2  -2   3     -31.28784735         8612.670     0.333
   6   2p1/2  1/2   1   3     -31.71089632        45070.329    -0.332
   6   2p3/2  3/2  -2   3     -31.28779376        25846.326     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38777835       -21248.893    -1.000
   6   3s1/2  1/2  -1   3      -3.38717719        21248.816     1.000
                                                     -0.077     0.000

   6   3p3/2 -3/2  -2  14      -1.65438710        -2972.751    -1.000
   6   3p3/2 -1/2  -2   4      -1.65418510        -1001.502    -0.322
   6   3p1/2 -1/2   1   5      -1.70221492        -5187.402     0.322
   6   3p3/2  1/2  -2   3      -1.65398478          980.705     0.344
   6   3p1/2  1/2   1   3      -1.70241535         5208.206    -0.344
   6   3p3/2  3/2  -2   3      -1.65378610         2972.739     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.036
                                      (S)             1.044
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000532

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05099776     -2023734.262    -0.991
   7   1s1/2  1/2  -1   2    -392.05099272      2023734.402     0.991
                                                      0.140    -0.000

   7   2s1/2 -1/2  -1   7     -43.00671976      -180156.673    -0.998
   7   2s1/2  1/2  -1   3     -43.00581282       180161.686     0.998
                                                      5.013    -0.000

   7   2p3/2 -3/2  -2   9     -35.61069063       -30275.832    -0.998
   7   2p3/2 -1/2  -2   3     -35.61045230       -10103.720    -0.332
   7   2p1/2 -1/2   1   5     -36.13051201       -53002.535     0.331
   7   2p3/2  1/2  -2   3     -35.61021418        10080.497     0.334
   7   2p1/2  1/2   1   3     -36.13074516        53024.899    -0.333
   7   2p3/2  3/2  -2   3     -35.60997627        30276.679     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95077018       -25409.417    -1.000
   7   3s1/2  1/2  -1   3      -3.94840986        25407.813     1.000
                                                     -1.604     0.000

   7   3p3/2 -3/2  -2  14      -2.03217986        -3604.416    -1.000
   7   3p3/2 -1/2  -2   4      -2.03138979        -1241.565    -0.299
   7   3p1/2 -1/2   1   5      -2.09218974        -6290.302     0.299
   7   3p3/2  1/2  -2   4      -2.03061979         1165.423     0.366
   7   3p1/2  1/2   1   4      -2.09296203         6366.801    -0.366
   7   3p3/2  3/2  -2   3      -2.02986840         3604.051     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.530
                                      (S)             3.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000648

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21790654     -2312163.366    -0.990
   8   1s1/2  1/2  -1   2    -430.21792090      2312162.719     0.990
                                                     -0.647     0.000

   8   2s1/2 -1/2  -1   7     -48.05949853      -209123.698    -0.998
   8   2s1/2  1/2  -1   3     -48.06355516       209101.046     0.998
                                                    -22.652     0.000

   8   2p3/2 -3/2  -2   9     -40.11474079       -35189.188    -0.998
   8   2p3/2 -1/2  -2   4     -40.11579575       -11680.177    -0.337
   8   2p1/2 -1/2   1   5     -40.75045716       -61931.372     0.336
   8   2p3/2  1/2  -2   3     -40.11685414        11778.733     0.328
   8   2p1/2  1/2   1   3     -40.74942227        61836.698    -0.327
   8   2p3/2  3/2  -2   3     -40.11791600        35185.364     0.998
                                                      0.058     0.000

   8   3s1/2 -1/2  -1  11      -4.49446598       -29945.341    -1.000
   8   3s1/2  1/2  -1   3      -4.50395565        29955.504     1.000
                                                     10.163    -0.000

   8   3p3/2 -3/2  -2  14      -2.38707754        -4286.062    -1.000
   8   3p3/2 -1/2  -2   4      -2.38991134        -1308.700    -0.433
   8   3p1/2 -1/2   1   5      -2.47023121        -7688.587     0.433
   8   3p3/2  1/2  -2   4      -2.39296194         1599.863     0.220
   8   3p1/2  1/2   1   4      -2.46716598         7395.124    -0.220
   8   3p3/2  3/2  -2   3      -2.39628818         4288.362     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -13.078
                                      (S)           -13.136
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000901


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318110954
                  INT       -0.0318110954     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000738163
                  INT       -0.0000738163     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000698
                  INT        0.0000000698     RAT   0.9999999996
 IT   2  charge   DNS       -0.0337651441
                  INT       -0.0337651441     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004256931
                  INT       -0.0004256931     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000377305
                  INT       -0.0000377305     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106836848
                  INT       -0.0106836848     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016445519
                  INT       -0.0016445519     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000342448
                  INT        0.0000342448     RAT   1.0000000000
 IT   4  charge   DNS        0.0087864293
                  INT        0.0087864293     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012353753
                  INT       -0.0012353753     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000175362
                  INT        0.0000175362     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323683258
                  INT       -0.0323683258     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000704121
                  INT       -0.0000704121     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000025210
                  INT       -0.0000025210     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455583674
                  INT       -0.0455583674     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005057291
                  INT       -0.0005057291     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000005140
                  INT       -0.0000005140     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332348711
                  INT       -0.0332348711     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007132758
                  INT       -0.0007132758     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000074310
                  INT        0.0000074310     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135044641
                  INT       -0.0135044641     RAT   1.0000000000
 IT   8  spin     DNS        0.0028682858
                  INT        0.0028682858     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001018114
                  INT       -0.0001018114     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000267927
 <SCF>:     TOTDOSEF    32.7666537441  TOTDOSEFX   32.7666537441

 <CHRDNS>:  TOTNOS       9.0000267927  DQ           0.0000267927
 <CHRDNS>:  TOTDOS      32.7666537441  TOTDOSX     32.7666537441


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002679 els.
 E_F CORRECTION     -0.00000082
 NEW FERMI ENERGY    0.69819111


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0008  -0.0002  -0.00000  0.00000    -0.63 s      0.04
  p    1.7075   1.5373    0.0050  -0.0011   0.00032 -0.00000     0.01 ns     0.00
  d    1.6637   0.3310    0.0042   0.0002  -0.00117 -0.00002    -0.00 cor    0.04
  f    0.3820   0.0600    0.0006   0.0002  -0.00032  0.00000   -0.00
 sum   3.9182   2.9787    0.0107  -0.0010  -0.00118 -0.00002    -0.63 v+c   -0.59
 E_band         1.28520962 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624    0.0004  -0.0004  -0.00000  0.00000    -1.99 s      1.24
  p    2.7903   0.6738   -0.0147  -0.0009   0.00039 -0.00001    -0.01 ns    -0.01
  d   16.2734   2.5998   -0.1832  -0.0092   0.01223 -0.00011     0.00 cor    1.24
  f    0.4017   0.0668    0.0007   0.0002  -0.00031  0.00000   -0.00
 sum  19.6701   3.9028   -0.1968  -0.0103   0.01231 -0.00012    -1.99 v+c   -0.76
 E_band         2.20318886 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0006  -0.0007  -0.00000  0.00000    -3.87 s      4.18
  p    2.6291   0.7385   -0.0097  -0.0015   0.00040 -0.00001     0.01 ns    -0.02
  d   18.6093   3.5895   -0.0657  -0.0352   0.00448  0.00052     0.26 cor    4.16
  f    0.3863   0.0636    0.0006   0.0001  -0.00030  0.00000   -0.00
 sum  21.8246   4.9963   -0.0742  -0.0373   0.00457  0.00051    -3.60 v+c    0.56
 E_band         2.85270486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.6367    0.0005  -0.0002  -0.00000  0.00000    -1.07 s     -0.31
  p    2.5783   0.7775   -0.0098  -0.0007   0.00043 -0.00001    -0.01 ns     0.00
  d   18.6127   4.6014   -0.0284  -0.0056   0.00826  0.00002     0.03 cor   -0.31
  f    0.3717   0.0607    0.0007   0.0002  -0.00029  0.00000   -0.00
 sum  21.7629   6.0763   -0.0370  -0.0064   0.00840  0.00001    -1.05 v+c   -1.36
 E_band         3.49332792 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0019   0.0001  -0.00000 -0.00000     0.33 s      0.04
  p    1.6596   1.5402    0.0057  -0.0007   0.00004  0.00001     0.01 ns     0.00
  d    1.9490   0.3576   -0.0080  -0.0006  -0.00024 -0.00002     0.00 cor    0.04
  f    0.3711   0.0617   -0.0017  -0.0002  -0.00011 -0.00000    0.00
 sum   4.2091   3.0035   -0.0020  -0.0014  -0.00031 -0.00002     0.34 v+c    0.39
 E_band         1.27279479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0018  -0.0003  -0.00000  0.00000    -1.29 s      1.04
  p    2.4270   0.7101   -0.0028  -0.0011   0.00011  0.00000     0.01 ns    -0.01
  d   13.3562   2.5929    0.0649  -0.0066  -0.00024  0.00006     0.03 cor    1.04
  f    0.4032   0.0680   -0.0017  -0.0002  -0.00012 -0.00000    0.00
 sum  16.4205   3.9263    0.0622  -0.0082  -0.00026  0.00006    -1.24 v+c   -0.21
 E_band         2.17295332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0019  -0.0005  -0.00000  0.00000    -2.72 s      3.55
  p    2.3115   0.7705   -0.0002  -0.0016   0.00008  0.00001     0.02 ns    -0.02
  d   17.8267   3.5863    0.1205  -0.0240  -0.00397  0.00037     0.18 cor    3.53
  f    0.3870   0.0649   -0.0018  -0.0002  -0.00012 -0.00000    0.00
 sum  20.7591   5.0181    0.1204  -0.0263  -0.00401  0.00037    -2.51 v+c    1.02
 E_band         2.81798315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6261    0.0016   0.0012  -0.00000 -0.00000     7.20 s    -13.14
  p    2.2889   0.8042   -0.0038   0.0011   0.00016 -0.00001    -0.03 ns     0.06
  d   21.0644   4.6065    0.0068   0.1221   0.05325 -0.00150    -1.08 cor  -13.08
  f    0.3716   0.0620   -0.0014  -0.0001  -0.00011 -0.00000    0.00
 sum  23.9632   6.0987    0.0032   0.1243   0.05330 -0.00152     6.09 v+c   -6.98
 E_band         3.46707188 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7667   9.0000             0.0074           -0.00015
 E_band         4.88938931 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978654532167129     
 <SCF>:   QEL    21.902777702300625     
 <SCF>:   QEL    22.996277594011218     
 <SCF>:   QEL    24.076338158765278     
 <SCF>:   QEL    13.003492385503124     
 <SCF>:   QEL    21.926271491806610     
 <SCF>:   QEL    23.018105265754407     
 <SCF>:   QEL    24.098714723734915     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97865  -0.02135  -0.00000    1  -0.00405   0.00284
       2   721  22  21.90278  -0.09722   0.00000    1  -0.00405   0.00284
       3   721  23  22.99628  -0.00372  -0.00000    1  -0.00405   0.00284
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00405   0.00284
       5   721  13  13.00349   0.00349   0.00000    2   0.00405  -0.00284
       6   721  22  21.92627  -0.07373   0.00000    2   0.00405  -0.00284
       7   721  23  23.01811   0.01811  -0.00000    2   0.00405  -0.00284
       8   721  24  24.09871   0.09871   0.00000    2   0.00405  -0.00284

     total energy       -3090.29942690

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750716
 *******************************************************************************

     rms-error for type  1:  V =  7.6762D-04     B =  4.5899D-04
     rms-error for type  2:  V =  5.5721D-04     B =  1.3929D-03
     rms-error for type  3:  V =  8.2709D-04     B =  1.9205D-03
     rms-error for type  4:  V =  7.0765D-04     B =  1.0206D-03
     rms-error for type  5:  V =  9.8376D-04     B =  3.4032D-04
     rms-error for type  6:  V =  2.9438D-04     B =  1.3742D-03
     rms-error for type  7:  V =  6.8778D-04     B =  2.7106D-03
     rms-error for type  8:  V =  9.7060D-04     B =  1.0789D-03
     iter.  32     average:  V =  9.8376D-04     B =  2.7106D-03

     execution time for last iteration        11.050 sec


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


 *******************************************************************************
  32 ERR 0.984E-03 0.271E-02 EF  0.69819 -0.00000 D  32.767 M   0.0074  -0.0002
     ETOT      -3090.29942690    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391863     2     2    core     -
          Al     1  13   2  s  1/2      -6.753917     2     4    core     -
          Al     1  13   2  p  1/2      -3.997043
          Al     1  13   2  p  3/2      -3.964713     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630024     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140676     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696524
          Ti     2  22   2  p  3/2     -31.273523     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376513     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692254
          Ti     2  22   3  p  3/2      -1.644117     6    18    core     -

          V      3  23   1  s  1/2    -392.037951     2     2    core     -
          V      3  23   2  s  1/2     -42.993020     2     4    core     -
          V      3  23   2  p  1/2     -36.117411
          V      3  23   2  p  3/2     -35.597116     6    10    core     -
          V      3  23   3  s  1/2      -3.938720     2    12    core     -
          V      3  23   3  p  1/2      -2.082311
          V      3  23   3  p  3/2      -2.020851     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209031     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053484     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741812
          Cr     4  24   2  p  3/2     -40.108211     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492233     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461815
          Cr     4  24   3  p  3/2      -2.385090     6    18    core     -

          Al     5  13   1  s  1/2    -109.404867     2     2    core     -
          Al     5  13   2  s  1/2      -6.763580     2     4    core     -
          Al     5  13   2  p  1/2      -4.006815
          Al     5  13   2  p  3/2      -3.974469     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643226     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155087     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710800
          Ti     6  22   2  p  3/2     -31.287806     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387485     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702319
          Ti     6  22   3  p  3/2      -1.654092     6    18    core     -

          V      7  23   1  s  1/2    -392.050687     2     2    core     -
          V      7  23   2  s  1/2     -43.006148     2     4    core     -
          V      7  23   2  p  1/2     -36.130487
          V      7  23   2  p  3/2     -35.610194     6    10    core     -
          V      7  23   3  s  1/2      -3.949589     2    12    core     -
          V      7  23   3  p  1/2      -2.092555
          V      7  23   3  p  3/2      -2.031023     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217365     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061340     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749704
          Cr     8  24   2  p  3/2     -40.116100     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499218     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468457
          Cr     8  24   3  p  3/2      -2.391687     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39186957      -345272.606    -0.997
   1   1s1/2  1/2  -1   2    -109.39185648       345272.635     0.997
                                                      0.029    -0.000

   1   2s1/2 -1/2  -1  12      -6.75392515       -23340.213    -1.000
   1   2s1/2  1/2  -1   3      -6.75390923        23340.215     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96472273        -3544.631    -1.000
   1   2p3/2 -1/2  -2   3      -3.96471612        -1182.150    -0.333
   1   2p1/2 -1/2   1   5      -3.99703928        -6005.852     0.332
   1   2p3/2  1/2  -2   3      -3.96470952         1180.939     0.334
   1   2p1/2  1/2   1   3      -3.99704587         6007.059    -0.334
   1   2p3/2  3/2  -2   3      -3.96470293         3544.634     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63002718     -1761355.612    -0.992
   2   1s1/2  1/2  -1   2    -355.63002068      1761355.655     0.992
                                                      0.043    -0.000

   2   2s1/2 -1/2  -1   8     -38.14078937      -154129.738    -0.999
   2   2s1/2  1/2  -1   3     -38.14056355       154130.949     0.999
                                                      1.211    -0.000

   2   2p3/2 -3/2  -2  10     -31.27361339       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.27355303        -8618.591    -0.332
   2   2p1/2 -1/2   1   5     -31.69649447       -45065.164     0.332
   2   2p3/2  1/2  -2   3     -31.27349268         8612.413     0.333
   2   2p1/2  1/2   1   3     -31.69655367        45071.135    -0.332
   2   2p3/2  3/2  -2   3     -31.27343236        25846.602     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37684856       -21229.749    -1.000
   2   3s1/2  1/2  -1   3      -3.37617706        21229.622     1.000
                                                     -0.127     0.000

   2   3p3/2 -3/2  -2  14      -1.64445104        -2968.343    -1.000
   2   3p3/2 -1/2  -2   4      -1.64422638        -1001.236    -0.321
   2   3p1/2 -1/2   1   5      -1.69214459        -5178.657     0.321
   2   3p3/2  1/2  -2   3      -1.64400381          978.116     0.345
   2   3p1/2  1/2   1   3      -1.69236738         5201.801    -0.345
   2   3p3/2  3/2  -2   3      -1.64378326         2968.314     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:  0.00000575

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03795476     -2023733.869    -0.991
   3   1s1/2  1/2  -1   2    -392.03794724      2023734.022     0.991
                                                      0.152    -0.000

   3   2s1/2 -1/2  -1   7     -42.99352194      -180156.074    -0.998
   3   2s1/2  1/2  -1   3     -42.99251860       180161.599     0.998
                                                      5.524    -0.000

   3   2p3/2 -3/2  -2   9     -35.59751114       -30275.800    -0.998
   3   2p3/2 -1/2  -2   3     -35.59724723       -10104.974    -0.331
   3   2p1/2 -1/2   1   5     -36.11728224       -53001.358     0.330
   3   2p3/2  1/2  -2   3     -35.59698359        10079.262     0.334
   3   2p1/2  1/2   1   3     -36.11754041        53026.124    -0.333
   3   2p3/2  3/2  -2   3     -35.59672021        30276.734     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94002688       -25394.846    -1.000
   3   3s1/2  1/2  -1   3      -3.93741350        25393.119     1.000
                                                     -1.727     0.000

   3   3p3/2 -3/2  -2  14      -2.02213103        -3600.871    -1.000
   3   3p3/2 -1/2  -2   4      -2.02125386        -1244.948    -0.295
   3   3p1/2 -1/2   1   5      -2.08190702        -6279.657     0.295
   3   3p3/2  1/2  -2   4      -2.02040141         1160.613     0.369
   3   3p1/2  1/2   1   4      -2.08276198         6364.382    -0.369
   3   3p3/2  3/2  -2   3      -2.01957172         3600.473     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.928
                                      (S)             3.949
  *********************************************************


          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    -430.20903619     -2312161.007    -0.990
   4   1s1/2  1/2  -1   2    -430.20902660      2312161.046     0.990
                                                      0.040    -0.000

   4   2s1/2 -1/2  -1   7     -48.05352937      -209110.741    -0.998
   4   2s1/2  1/2  -1   3     -48.05343816       209111.175     0.998
                                                      0.434    -0.000

   4   2p3/2 -3/2  -2   9     -40.10824879       -35186.904    -0.998
   4   2p3/2 -1/2  -2   3     -40.10822373       -11730.148    -0.333
   4   2p1/2 -1/2   1   5     -40.74179985       -61882.679     0.331
   4   2p3/2  1/2  -2   3     -40.10819867        11727.813     0.333
   4   2p1/2  1/2   1   3     -40.74182448        61884.940    -0.332
   4   2p3/2  3/2  -2   2     -40.10817361        35186.977     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49235493       -29942.806    -1.000
   4   3s1/2  1/2  -1   3      -4.49211077        29942.923     1.000
                                                      0.117    -0.000

   4   3p3/2 -3/2  -2  14      -2.38521475        -4285.174    -1.000
   4   3p3/2 -1/2  -2   4      -2.38513135        -1432.333    -0.330
   4   3p1/2 -1/2   1   5      -2.46177387        -7559.727     0.330
   4   3p3/2  1/2  -2   3      -2.38504814         1424.497     0.336
   4   3p1/2  1/2   1   3      -2.46185691         7567.530    -0.336
   4   3p3/2  3/2  -2   3      -2.38496510         4285.206     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.588
                                      (S)             0.590
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000069

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40486848      -345274.573    -0.997
   5   1s1/2  1/2  -1   2    -109.40486511       345274.598     0.997
                                                      0.025    -0.000

   5   2s1/2 -1/2  -1  12      -6.76358252       -23347.293    -1.000
   5   2s1/2  1/2  -1   2      -6.76357649        23347.305     1.000
                                                      0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.97447294        -3546.327    -1.000
   5   2p3/2 -1/2  -2   3      -3.97447019        -1182.361    -0.333
   5   2p1/2 -1/2   1   5      -4.00681382        -6009.050     0.333
   5   2p3/2  1/2  -2   3      -3.97446744         1181.858     0.333
   5   2p1/2  1/2   1   3      -4.00681656         6009.550    -0.333
   5   2p3/2  3/2  -2   2      -3.97446469         3546.331     1.000
                                                      0.000     0.000

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


          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    -355.64322911     -1761354.626    -0.992
   6   1s1/2  1/2  -1   2    -355.64322264      1761354.672     0.992
                                                      0.046    -0.000

   6   2s1/2 -1/2  -1   8     -38.15517094      -154129.199    -0.999
   6   2s1/2  1/2  -1   3     -38.15500242       154130.099     0.999
                                                      0.900    -0.000

   6   2p3/2 -3/2  -2  10     -31.28787369       -25846.095    -0.998
   6   2p3/2 -1/2  -2   3     -31.28782837        -8617.711    -0.332
   6   2p1/2 -1/2   1   5     -31.71077814       -45065.321     0.332
   6   2p3/2  1/2  -2   3     -31.28778305         8613.072     0.333
   6   2p1/2  1/2   1   3     -31.71082262        45069.807    -0.332
   6   2p3/2  3/2  -2   2     -31.28773775        25846.247     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38773891       -21248.921    -1.000
   6   3s1/2  1/2  -1   3      -3.38723091        21248.865     1.000
                                                     -0.056     0.000

   6   3p3/2 -3/2  -2  14      -1.65434626        -2972.755    -1.000
   6   3p3/2 -1/2  -2   4      -1.65417552         -999.853    -0.324
   6   3p1/2 -1/2   1   5      -1.70223530        -5189.068     0.324
   6   3p3/2  1/2  -2   3      -1.65400598          982.252     0.343
   6   3p1/2  1/2   1   3      -1.70240491         5206.670    -0.342
   6   3p3/2  3/2  -2   3      -1.65383763         2972.749     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.883
                                      (S)             0.890
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000464

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05068869     -2023733.978    -0.991
   7   1s1/2  1/2  -1   2    -392.05068436      2023734.104     0.991
                                                      0.126    -0.000

   7   2s1/2 -1/2  -1   7     -43.00654989      -180156.564    -0.998
   7   2s1/2  1/2  -1   3     -43.00574551       180161.013     0.998
                                                      4.449    -0.000

   7   2p3/2 -3/2  -2   9     -35.61051059       -30275.793    -0.998
   7   2p3/2 -1/2  -2   3     -35.61029923       -10102.372    -0.332
   7   2p1/2 -1/2   1   5     -36.13038383       -53003.653     0.331
   7   2p3/2  1/2  -2   3     -35.61008804        10081.777     0.334
   7   2p1/2  1/2   1   3     -36.13059061        53023.487    -0.333
   7   2p3/2  3/2  -2   3     -35.60987702        30276.544     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95063548       -25409.266    -1.000
   7   3s1/2  1/2  -1   3      -3.94854168        25407.838     1.000
                                                     -1.428     0.000

   7   3p3/2 -3/2  -2  14      -2.03204823        -3604.382    -1.000
   7   3p3/2 -1/2  -2   4      -2.03134933        -1236.815    -0.303
   7   3p1/2 -1/2   1   5      -2.09222775        -6295.043     0.303
   7   3p3/2  1/2  -2   4      -2.03066616         1169.277     0.362
   7   3p1/2  1/2   1   4      -2.09291295         6362.898    -0.362
   7   3p3/2  3/2  -2   3      -2.02999770         3604.058     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      3.131
                                      (S)             3.147
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000577

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21735809     -2312162.822    -0.990
   8   1s1/2  1/2  -1   2    -430.21737248      2312162.214     0.990
                                                     -0.608     0.000

   8   2s1/2 -1/2  -1   7     -48.05943634      -209122.226    -0.998
   8   2s1/2  1/2  -1   3     -48.06324455       209100.972     0.998
                                                    -21.254     0.000

   8   2p3/2 -3/2  -2   9     -40.11460912       -35188.896    -0.998
   8   2p3/2 -1/2  -2   4     -40.11559979       -11683.087    -0.337
   8   2p1/2 -1/2   1   5     -40.75019291       -61928.218     0.336
   8   2p3/2  1/2  -2   3     -40.11659350        11775.620     0.329
   8   2p1/2  1/2   1   3     -40.74922126        61839.329    -0.327
   8   2p3/2  3/2  -2   3     -40.11759026        35185.307     0.998
                                                      0.054     0.000

   8   3s1/2 -1/2  -1  11      -4.49476211       -29945.663    -1.000
   8   3s1/2  1/2  -1   3      -4.50367390        29955.154     1.000
                                                      9.491    -0.000

   8   3p3/2 -3/2  -2  14      -2.38736161        -4286.135    -1.000
   8   3p3/2 -1/2  -2   4      -2.39003626        -1314.683    -0.428
   8   3p1/2 -1/2   1   5      -2.47011455        -7682.519     0.427
   8   3p3/2  1/2  -2   4      -2.39290377         1587.981     0.228
   8   3p1/2  1/2   1   4      -2.46723337         7407.074    -0.227
   8   3p3/2  3/2  -2   3      -2.39601295         4288.283     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -12.317
                                      (S)           -12.371
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000850


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318116838
                  INT       -0.0318116838     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000661989
                  INT       -0.0000661989     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000745
                  INT        0.0000000745     RAT   0.9999999994
 IT   2  charge   DNS       -0.0337595288
                  INT       -0.0337595288     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003780130
                  INT       -0.0003780130     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000347862
                  INT       -0.0000347862     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106772715
                  INT       -0.0106772715     RAT   1.0000000000
 IT   3  spin     DNS       -0.0015677089
                  INT       -0.0015677089     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000350779
                  INT        0.0000350779     RAT   1.0000000000
 IT   4  charge   DNS        0.0087872677
                  INT        0.0087872677     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012915354
                  INT       -0.0012915354     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000162526
                  INT        0.0000162526     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323681049
                  INT       -0.0323681049     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000639106
                  INT       -0.0000639106     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000022415
                  INT       -0.0000022415     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455599437
                  INT       -0.0455599437     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004583483
                  INT       -0.0004583483     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018465
                  INT        0.0000018465     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332358697
                  INT       -0.0332358697     RAT   1.0000000000
 IT   7  spin     DNS       -0.0005851850
                  INT       -0.0005851850     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000055150
                  INT        0.0000055150     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135044491
                  INT       -0.0135044491     RAT   1.0000000000
 IT   8  spin     DNS        0.0027994336
                  INT        0.0027994336     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000969514
                  INT       -0.0000969514     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001457856
 <SCF>:     TOTDOSEF    32.7655838604  TOTDOSEFX   32.7655838604

 <CHRDNS>:  TOTNOS       9.0001457856  DQ           0.0001457856
 <CHRDNS>:  TOTDOS      32.7655838604  TOTDOSX     32.7655838604


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00014579 els.
 E_F CORRECTION     -0.00000445
 NEW FERMI ENERGY    0.69818666


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0007  -0.0002  -0.00000  0.00000    -0.58 s      0.03
  p    1.7074   1.5373    0.0052  -0.0009   0.00029 -0.00000     0.00 ns     0.00
  d    1.6637   0.3310    0.0046   0.0002  -0.00107 -0.00002    -0.00 cor    0.03
  f    0.3820   0.0600    0.0008   0.0002  -0.00029  0.00000   -0.00
 sum   3.9181   2.9787    0.0114  -0.0008  -0.00107 -0.00002    -0.58 v+c   -0.55
 E_band         1.28520086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624    0.0004  -0.0003  -0.00000  0.00000    -1.78 s      1.13
  p    2.7902   0.6737   -0.0125  -0.0008   0.00035 -0.00001    -0.01 ns    -0.01
  d   16.2736   2.5999   -0.1804  -0.0084   0.01170 -0.00010     0.00 cor    1.12
  f    0.4017   0.0668    0.0009   0.0002  -0.00028  0.00000   -0.00
 sum  19.6702   3.9028   -0.1917  -0.0093   0.01177 -0.00012    -1.79 v+c   -0.67
 E_band         2.20317848 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0005  -0.0007  -0.00000  0.00000    -3.60 s      3.95
  p    2.6290   0.7385   -0.0079  -0.0014   0.00035 -0.00001     0.01 ns    -0.02
  d   18.6082   3.5896   -0.0707  -0.0333   0.00405  0.00050     0.25 cor    3.93
  f    0.3863   0.0636    0.0008   0.0001  -0.00028  0.00000   -0.00
 sum  21.8234   4.9963   -0.0772  -0.0352   0.00413  0.00049    -3.34 v+c    0.59
 E_band         2.85270228 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367    0.0004  -0.0003  -0.00000  0.00000    -1.47 s      0.59
  p    2.5781   0.7775   -0.0078  -0.0008   0.00038 -0.00001    -0.00 ns    -0.00
  d   18.6096   4.6015   -0.0015  -0.0128   0.00436  0.00010     0.09 cor    0.59
  f    0.3717   0.0607    0.0009   0.0002  -0.00026  0.00000   -0.00
 sum  21.7597   6.0764   -0.0080  -0.0137   0.00448  0.00009    -1.38 v+c   -0.80
 E_band         3.49331543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0019   0.0001  -0.00000 -0.00000     0.41 s      0.04
  p    1.6595   1.5402    0.0058  -0.0006   0.00002  0.00001     0.01 ns     0.00
  d    1.9489   0.3576   -0.0071  -0.0006  -0.00010 -0.00002     0.00 cor    0.04
  f    0.3711   0.0617   -0.0015  -0.0002  -0.00008 -0.00000    0.00
 sum   4.2090   3.0035   -0.0010  -0.0013  -0.00017 -0.00001     0.43 v+c    0.46
 E_band         1.27277529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0018  -0.0002  -0.00000  0.00000    -1.08 s      0.89
  p    2.4269   0.7100   -0.0010  -0.0010   0.00008  0.00001     0.01 ns    -0.01
  d   13.3559   2.5929    0.0734  -0.0056  -0.00085  0.00007     0.03 cor    0.88
  f    0.4032   0.0680   -0.0015  -0.0002  -0.00009 -0.00000    0.00
 sum  16.4202   3.9262    0.0727  -0.0071  -0.00086  0.00007    -1.03 v+c   -0.14
 E_band         2.17292399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0019  -0.0005  -0.00000  0.00000    -2.35 s      3.15
  p    2.3114   0.7705    0.0013  -0.0014   0.00005  0.00001     0.02 ns    -0.02
  d   17.8266   3.5863    0.1269  -0.0206  -0.00430  0.00032     0.16 cor    3.13
  f    0.3870   0.0649   -0.0016  -0.0002  -0.00009 -0.00000    0.00
 sum  20.7588   5.0181    0.1285  -0.0228  -0.00434  0.00033    -2.16 v+c    0.97
 E_band         2.81796575 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6261    0.0016   0.0011  -0.00000 -0.00000     6.90 s    -12.37
  p    2.2888   0.8042   -0.0021   0.0011   0.00012 -0.00001    -0.03 ns     0.05
  d   21.0656   4.6065    0.0125   0.1157   0.04974 -0.00142    -1.02 cor  -12.32
  f    0.3716   0.0620   -0.0012  -0.0002  -0.00008 -0.00000    0.00
 sum  23.9643   6.0987    0.0108   0.1177   0.04978 -0.00143     5.85 v+c   -6.46
 E_band         3.46708846 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7656   9.0000             0.0060           -0.00012
 E_band         4.88936711 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978666081228464     
 <SCF>:   QEL    21.902763835769839     
 <SCF>:   QEL    22.996296518557774     
 <SCF>:   QEL    24.076353539292406     
 <SCF>:   QEL    13.003464876041971     
 <SCF>:   QEL    21.926242370129355     
 <SCF>:   QEL    23.018111496675111     
 <SCF>:   QEL    24.098723774588066     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97867  -0.02133   0.00000    1  -0.00404   0.00283
       2   721  22  21.90276  -0.09724   0.00000    1  -0.00404   0.00283
       3   721  23  22.99630  -0.00370  -0.00000    1  -0.00404   0.00283
       4   721  24  24.07635   0.07635  -0.00000    1  -0.00404   0.00283
       5   721  13  13.00346   0.00346   0.00000    2   0.00404  -0.00283
       6   721  22  21.92624  -0.07376   0.00000    2   0.00404  -0.00283
       7   721  23  23.01811   0.01811   0.00000    2   0.00404  -0.00283
       8   721  24  24.09872   0.09872   0.00000    2   0.00404  -0.00283

     total energy       -3090.29942860

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  4.7429D-04     B =  3.9807D-04
     rms-error for type  2:  V =  3.3234D-04     B =  1.2998D-03
     rms-error for type  3:  V =  6.6518D-04     B =  1.8126D-03
     rms-error for type  4:  V =  6.2914D-04     B =  8.1692D-04
     rms-error for type  5:  V =  7.2067D-04     B =  3.0513D-04
     rms-error for type  6:  V =  2.0902D-04     B =  1.2243D-03
     rms-error for type  7:  V =  4.2468D-04     B =  2.5454D-03
     rms-error for type  8:  V =  9.8909D-04     B =  9.4434D-04
     iter.  33     average:  V =  9.8909D-04     B =  2.5454D-03

     execution time for last iteration        11.161 sec


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


 *******************************************************************************
  33 ERR 0.989E-03 0.255E-02 EF  0.69819 -0.00000 D  32.766 M   0.0060  -0.0001
     ETOT      -3090.29942860    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391717     2     2    core     -
          Al     1  13   2  s  1/2      -6.753836     2     4    core     -
          Al     1  13   2  p  1/2      -3.996969
          Al     1  13   2  p  3/2      -3.964639     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629401     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140470     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696270
          Ti     2  22   2  p  3/2     -31.273272     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376519     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692258
          Ti     2  22   3  p  3/2      -1.644121     6    18    core     -

          V      3  23   1  s  1/2    -392.037079     2     2    core     -
          V      3  23   2  s  1/2     -42.992637     2     4    core     -
          V      3  23   2  p  1/2     -36.116968
          V      3  23   2  p  3/2     -35.596677     6    10    core     -
          V      3  23   3  s  1/2      -3.938698     2    12    core     -
          V      3  23   3  p  1/2      -2.082291
          V      3  23   3  p  3/2      -2.020833     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207703     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741193
          Cr     4  24   2  p  3/2     -40.107600     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492217     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461797
          Cr     4  24   3  p  3/2      -2.385073     6    18    core     -

          Al     5  13   1  s  1/2    -109.404668     2     2    core     -
          Al     5  13   2  s  1/2      -6.763431     2     4    core     -
          Al     5  13   2  p  1/2      -4.006675
          Al     5  13   2  p  3/2      -3.974329     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642738     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154943     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710618
          Ti     6  22   2  p  3/2     -31.287626     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387488     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702320
          Ti     6  22   3  p  3/2      -1.654093     6    18    core     -

          V      7  23   1  s  1/2    -392.050009     2     2    core     -
          V      7  23   2  s  1/2     -43.005877     2     4    core     -
          V      7  23   2  p  1/2     -36.130168
          V      7  23   2  p  3/2     -35.609878     6    10    core     -
          V      7  23   3  s  1/2      -3.949576     2    12    core     -
          V      7  23   3  p  1/2      -2.092543
          V      7  23   3  p  3/2      -2.031012     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216225     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060961     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749228
          Cr     8  24   2  p  3/2     -40.115631     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499226     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468458
          Cr     8  24   3  p  3/2      -2.391689     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39172073      -345272.372    -0.997
   1   1s1/2  1/2  -1   2    -109.39171306       345272.388     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75384111       -23340.242    -1.000
   1   2s1/2  1/2  -1   3      -6.75383179        23340.242     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96464515        -3544.631    -1.000
   1   2p3/2 -1/2  -2   3      -3.96464132        -1181.895    -0.333
   1   2p1/2 -1/2   1   5      -3.99696722        -6006.105     0.333
   1   2p3/2  1/2  -2   2      -3.96463749         1181.193     0.334
   1   2p1/2  1/2   1   3      -3.99697105         6006.805    -0.333
   1   2p3/2  3/2  -2   2      -3.96463366         3544.633     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62940373     -1761355.009    -0.992
   2   1s1/2  1/2  -1   2    -355.62939861      1761355.045     0.992
                                                      0.036    -0.000

   2   2s1/2 -1/2  -1   8     -38.14055590      -154129.098    -0.999
   2   2s1/2  1/2  -1   3     -38.14038368       154130.021     0.999
                                                      0.923    -0.000

   2   2p3/2 -3/2  -2  10     -31.27334084       -25846.243    -0.998
   2   2p3/2 -1/2  -2   3     -31.27329477        -8617.799    -0.332
   2   2p1/2 -1/2   1   5     -31.69624706       -45065.562     0.332
   2   2p3/2  1/2  -2   3     -31.27324871         8613.084     0.333
   2   2p1/2  1/2   1   3     -31.69629226        45070.120    -0.332
   2   2p3/2  3/2  -2   2     -31.27320266        25846.399     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37677450       -21229.709    -1.000
   2   3s1/2  1/2  -1   3      -3.37626345        21229.604     1.000
                                                     -0.106     0.000

   2   3p3/2 -3/2  -2  14      -1.64437500        -2968.336    -1.000
   2   3p3/2 -1/2  -2   4      -1.64420453         -998.367    -0.324
   2   3p1/2 -1/2   1   5      -1.69217423        -5181.517     0.324
   2   3p3/2  1/2  -2   3      -1.64403527          980.785     0.343
   2   3p1/2  1/2   1   3      -1.69234367         5199.119    -0.342
   2   3p3/2  3/2  -2   3      -1.64386719         2968.312     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.846
                                      (S)             0.853
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000432

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03708151     -2023733.158    -0.991
   3   1s1/2  1/2  -1   2    -392.03707592      2023733.289     0.991
                                                      0.131    -0.000

   3   2s1/2 -1/2  -1   7     -42.99307106      -180155.400    -0.998
   3   2s1/2  1/2  -1   3     -42.99220351       180160.181     0.998
                                                      4.781    -0.000

   3   2p3/2 -3/2  -2   9     -35.59701900       -30275.632    -0.998
   3   2p3/2 -1/2  -2   3     -35.59679095       -10103.145    -0.332
   3   2p1/2 -1/2   1   5     -36.11685682       -53002.646     0.331
   3   2p3/2  1/2  -2   3     -35.59656309        10080.923     0.334
   3   2p1/2  1/2   1   3     -36.11707994        53024.049    -0.333
   3   2p3/2  3/2  -2   3     -35.59633542        30276.441     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93982660       -25394.409    -1.000
   3   3s1/2  1/2  -1   3      -3.93756843        25392.902     1.000
                                                     -1.507     0.000

   3   3p3/2 -3/2  -2  14      -2.02193817        -3600.780    -1.000
   3   3p3/2 -1/2  -2   4      -2.02118335        -1238.527    -0.301
   3   3p1/2 -1/2   1   5      -2.08193941        -6285.964     0.300
   3   3p3/2  1/2  -2   4      -2.02044688         1165.693     0.365
   3   3p1/2  1/2   1   4      -2.08267808         6359.140    -0.364
   3   3p3/2  3/2  -2   3      -2.01972748         3600.432     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.387
                                      (S)             3.405
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000660

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20770752     -2312159.803    -0.990
   4   1s1/2  1/2  -1   2    -430.20769824      2312159.933     0.990
                                                      0.131    -0.000

   4   2s1/2 -1/2  -1   7     -48.05331274      -209107.276    -0.998
   4   2s1/2  1/2  -1   3     -48.05262416       209111.074     0.998
                                                      3.798    -0.000

   4   2p3/2 -3/2  -2   9     -40.10787056       -35186.222    -0.998
   4   2p3/2 -1/2  -2   3     -40.10768988       -11737.266    -0.332
   4   2p1/2 -1/2   1   5     -40.74110442       -61875.021     0.331
   4   2p3/2  1/2  -2   3     -40.10750930        11720.450     0.333
   4   2p1/2  1/2   1   3     -40.74128107        61891.187    -0.332
   4   2p3/2  3/2  -2   3     -40.10732883        35186.863     0.998
                                                     -0.010    -0.000

   4   3s1/2 -1/2  -1  11      -4.49303270       -29943.374    -1.000
   4   3s1/2  1/2  -1   3      -4.49140150        29941.855     1.000
                                                     -1.518     0.000

   4   3p3/2 -3/2  -2  14      -2.38586853        -4285.307    -1.000
   4   3p3/2 -1/2  -2   4      -2.38533068        -1454.148    -0.315
   4   3p1/2 -1/2   1   5      -2.46153823        -7537.617     0.314
   4   3p3/2  1/2  -2   3      -2.38480034         1404.129     0.351
   4   3p1/2  1/2   1   3      -2.46207075         7587.973    -0.351
   4   3p3/2  3/2  -2   3      -2.38427720         4284.969     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.400
                                      (S)             2.410
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000203

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40466628      -345274.349    -0.997
   5   1s1/2  1/2  -1   2    -109.40466891       345274.363     0.997
                                                      0.014    -0.000

   5   2s1/2 -1/2  -1  12      -6.76343022       -23347.326    -1.000
   5   2s1/2  1/2  -1   2      -6.76343125        23347.336     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97432862        -3546.328    -1.000
   5   2p3/2 -1/2  -2   3      -3.97432878        -1182.094    -0.333
   5   2p1/2 -1/2   1   6      -4.00667533        -6009.317     0.333
   5   2p3/2  1/2  -2   3      -3.97432895         1182.125     0.333
   5   2p1/2  1/2   1   3      -4.00667516         6009.285    -0.333
   5   2p3/2  3/2  -2   2      -3.97432911         3546.330     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64274059     -1761354.101    -0.992
   6   1s1/2  1/2  -1   2    -355.64273445      1761354.141     0.992
                                                      0.041    -0.000

   6   2s1/2 -1/2  -1   8     -38.15499165      -154128.761    -0.999
   6   2s1/2  1/2  -1   3     -38.15489347       154129.275     0.999
                                                      0.514    -0.000

   6   2p3/2 -3/2  -2  10     -31.28766592       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28763916        -8616.713    -0.333
   6   2p1/2 -1/2   1   5     -31.71060463       -45065.988     0.332
   6   2p3/2  1/2  -2   3     -31.28761240         8613.972     0.333
   6   2p1/2  1/2   1   3     -31.71063092        45068.641    -0.332
   6   2p3/2  3/2  -2   2     -31.28758564        25846.070     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38763762       -21248.936    -1.000
   6   3s1/2  1/2  -1   3      -3.38733837        21248.925     1.000
                                                     -0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65424357        -2972.754    -1.000
   6   3p3/2 -1/2  -2   4      -1.65414262         -996.184    -0.328
   6   3p1/2 -1/2   1   5      -1.70226996        -5192.751     0.328
   6   3p3/2  1/2  -2   3      -1.65404209          985.749     0.339
   6   3p1/2  1/2   1   3      -1.70237048         5203.178    -0.339
   6   3p3/2  3/2  -2   3      -1.65394197         2972.760     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.540
                                      (S)             0.544
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000311

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05001044     -2023733.366    -0.991
   7   1s1/2  1/2  -1   2    -392.05000754      2023733.459     0.991
                                                      0.093    -0.000

   7   2s1/2 -1/2  -1   7     -43.00615942      -180156.380    -0.998
   7   2s1/2  1/2  -1   3     -43.00559497       180159.507     0.998
                                                      3.127    -0.000

   7   2p3/2 -3/2  -2   9     -35.61010055       -30275.717    -0.998
   7   2p3/2 -1/2  -2   3     -35.60995226       -10099.230    -0.332
   7   2p1/2 -1/2   1   5     -36.13009540       -53006.294     0.331
   7   2p3/2  1/2  -2   3     -35.60980405        10084.776     0.333
   7   2p1/2  1/2   1   3     -36.13024052        53020.213    -0.333
   7   2p3/2  3/2  -2   3     -35.60965592        30276.245     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.95031106       -25408.907    -1.000
   7   3s1/2  1/2  -1   3      -3.94884074        25407.896     1.000
                                                     -1.011     0.000

   7   3p3/2 -3/2  -2  14      -2.03173166        -3604.301    -1.000
   7   3p3/2 -1/2  -2   4      -2.03124403        -1225.917    -0.312
   7   3p1/2 -1/2   1   5      -2.09230995        -6305.920     0.312
   7   3p3/2  1/2  -2   3      -2.03076409         1178.493     0.354
   7   3p1/2  1/2   1   3      -2.09279132         6353.566    -0.354
   7   3p3/2  3/2  -2   3      -2.03029147         3604.074     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      2.198
                                      (S)             2.209
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000413

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21621771     -2312161.677    -0.990
   8   1s1/2  1/2  -1   2    -430.21623222      2312161.150     0.990
                                                     -0.528     0.000

   8   2s1/2 -1/2  -1   7     -48.05931522      -209119.149    -0.998
   8   2s1/2  1/2  -1   3     -48.06260635       209100.807     0.998
                                                    -18.342     0.000

   8   2p3/2 -3/2  -2   9     -40.11434266       -35188.285    -0.998
   8   2p3/2 -1/2  -2   4     -40.11519946       -11689.153    -0.336
   8   2p1/2 -1/2   1   5     -40.74965054       -61921.642     0.335
   8   2p3/2  1/2  -2   3     -40.11605853        11769.149     0.329
   8   2p1/2  1/2   1   3     -40.74881051        61844.790    -0.328
   8   2p3/2  3/2  -2   3     -40.11691989        35185.187     0.998
                                                      0.047     0.000

   8   3s1/2 -1/2  -1  11      -4.49537120       -29946.410    -1.000
   8   3s1/2  1/2  -1   3      -4.50308170        29954.485     1.000
                                                      8.075    -0.000

   8   3p3/2 -3/2  -2  14      -2.38794418        -4286.301    -1.000
   8   3p3/2 -1/2  -2   4      -2.39028300        -1327.644    -0.416
   8   3p1/2 -1/2   1   5      -2.46986981        -7669.408     0.415
   8   3p3/2  1/2  -2   4      -2.39276882         1563.924     0.242
   8   3p1/2  1/2   1   4      -2.46737235         7431.301    -0.242
   8   3p3/2  3/2  -2   3      -2.39543335         4288.129     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.747
                                      (S)           -10.795
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000746


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318119044
                  INT       -0.0318119044     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000513295
                  INT       -0.0000513295     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001423
                  INT        0.0000001423     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337535188
                  INT       -0.0337535188     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002690048
                  INT       -0.0002690048     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000294843
                  INT       -0.0000294843     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106668912
                  INT       -0.0106668912     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013966536
                  INT       -0.0013966536     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000358402
                  INT        0.0000358402     RAT   1.0000000000
 IT   4  charge   DNS        0.0087887804
                  INT        0.0087887804     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014090726
                  INT       -0.0014090726     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000134003
                  INT        0.0000134003     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323672605
                  INT       -0.0323672605     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000505379
                  INT       -0.0000505379     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000016182
                  INT       -0.0000016182     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455635505
                  INT       -0.0455635505     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003589276
                  INT       -0.0003589276     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000063553
                  INT        0.0000063553     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332364694
                  INT       -0.0332364694     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003117113
                  INT       -0.0003117113     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000004713
                  INT        0.0000004713     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135045628
                  INT       -0.0135045628     RAT   1.0000000000
 IT   8  spin     DNS        0.0026431749
                  INT        0.0026431749     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000870976
                  INT       -0.0000870976     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001151916
 <SCF>:     TOTDOSEF    32.7661154762  TOTDOSEFX   32.7661154762

 <CHRDNS>:  TOTNOS       9.0001151916  DQ           0.0001151916
 <CHRDNS>:  TOTDOS      32.7661154762  TOTDOSX     32.7661154762


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00011519 els.
 E_F CORRECTION     -0.00000352
 NEW FERMI ENERGY    0.69818315


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0006  -0.0002  -0.00000  0.00000    -0.52 s      0.02
  p    1.7074   1.5373    0.0052  -0.0006   0.00024 -0.00000     0.00 ns     0.00
  d    1.6638   0.3310    0.0054   0.0002  -0.00087 -0.00002    -0.00 cor    0.02
  f    0.3820   0.0600    0.0012   0.0002  -0.00024  0.00000   -0.00
 sum   3.9181   2.9787    0.0123  -0.0004  -0.00086 -0.00002    -0.52 v+c   -0.51
 E_band         1.28519617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624    0.0002  -0.0003  -0.00000  0.00000    -1.34 s      0.85
  p    2.7904   0.6737   -0.0086  -0.0006   0.00026 -0.00001    -0.01 ns    -0.01
  d   16.2746   2.5999   -0.1757  -0.0064   0.01057 -0.00010    -0.00 cor    0.85
  f    0.4018   0.0668    0.0012   0.0002  -0.00022  0.00000   -0.00
 sum  19.6714   3.9028   -0.1828  -0.0070   0.01060 -0.00011    -1.35 v+c   -0.50
 E_band         2.20319307 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0004  -0.0006  -0.00000  0.00000    -3.01 s      3.41
  p    2.6291   0.7385   -0.0047  -0.0011   0.00027 -0.00001     0.00 ns    -0.02
  d   18.6076   3.5896   -0.0843  -0.0290   0.00333  0.00045     0.22 cor    3.39
  f    0.3864   0.0636    0.0011   0.0002  -0.00022  0.00000   -0.00
 sum  21.8228   4.9964   -0.0874  -0.0305   0.00338  0.00045    -2.78 v+c    0.60
 E_band         2.85273537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367    0.0003  -0.0004  -0.00000  0.00000    -2.28 s      2.41
  p    2.5783   0.7775   -0.0041  -0.0009   0.00029 -0.00001     0.00 ns    -0.01
  d   18.6059   4.6015    0.0509  -0.0274  -0.00361  0.00026     0.21 cor    2.40
  f    0.3718   0.0607    0.0012   0.0002  -0.00021  0.00000   -0.00
 sum  21.7562   6.0763    0.0483  -0.0285  -0.00353  0.00025    -2.07 v+c    0.33
 E_band         3.49328710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0439    0.0017   0.0002  -0.00000 -0.00000     0.57 s      0.02
  p    1.6596   1.5402    0.0058  -0.0003  -0.00003  0.00001     0.00 ns     0.00
  d    1.9489   0.3576   -0.0055  -0.0006   0.00017 -0.00001     0.01 cor    0.02
  f    0.3710   0.0617   -0.0011  -0.0002  -0.00001 -0.00000    0.00
 sum   4.2090   3.0034    0.0008  -0.0010   0.00012 -0.00001     0.58 v+c    0.60
 E_band         1.27275797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0018  -0.0001  -0.00000  0.00000    -0.62 s      0.54
  p    2.4271   0.7100    0.0023  -0.0009   0.00001  0.00001     0.01 ns    -0.00
  d   13.3561   2.5929    0.0894  -0.0034  -0.00210  0.00007     0.03 cor    0.54
  f    0.4032   0.0680   -0.0011  -0.0002  -0.00002 -0.00000    0.00
 sum  16.4205   3.9262    0.0924  -0.0046  -0.00212  0.00008    -0.58 v+c   -0.04
 E_band         2.17290725 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0018  -0.0003  -0.00000  0.00000    -1.53 s      2.21
  p    2.3115   0.7705    0.0039  -0.0011  -0.00002  0.00001     0.02 ns    -0.01
  d   17.8270   3.5863    0.1388  -0.0131  -0.00488  0.00022     0.11 cor    2.20
  f    0.3869   0.0649   -0.0012  -0.0002  -0.00002 -0.00000    0.00
 sum  20.7594   5.0182    0.1434  -0.0148  -0.00491  0.00022    -1.40 v+c    0.80
 E_band         2.81796791 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0016   0.0010  -0.00000 -0.00000     6.26 s    -10.79
  p    2.2890   0.8041    0.0010   0.0010   0.00004 -0.00001    -0.02 ns     0.05
  d   21.0699   4.6065    0.0229   0.1022   0.04239 -0.00124    -0.90 cor  -10.75
  f    0.3716   0.0620   -0.0009  -0.0002  -0.00001 -0.00000    0.00
 sum  23.9688   6.0986    0.0246   0.1041   0.04241 -0.00125     5.34 v+c   -5.41
 E_band         3.46709675 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7661   9.0000             0.0035           -0.00007
 E_band         4.88936228 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978681224853979     
 <SCF>:   QEL    21.902773458451577     
 <SCF>:   QEL    22.996370383950044     
 <SCF>:   QEL    24.076331797947450     
 <SCF>:   QEL    13.003436592815390     
 <SCF>:   QEL    21.926230409580921     
 <SCF>:   QEL    23.018151692413117     
 <SCF>:   QEL    24.098637402385609     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97868  -0.02132   0.00000    1  -0.00402   0.00282
       2   721  22  21.90277  -0.09723  -0.00000    1  -0.00402   0.00282
       3   721  23  22.99637  -0.00363  -0.00000    1  -0.00402   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00402   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00402  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00402  -0.00282
       7   721  23  23.01815   0.01815  -0.00000    2   0.00402  -0.00282
       8   721  24  24.09864   0.09864   0.00000    2   0.00402  -0.00282

     total energy       -3090.29943129

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750713
 *******************************************************************************

     rms-error for type  1:  V =  2.9095D-04     B =  2.6041D-04
     rms-error for type  2:  V =  6.0915D-04     B =  1.0509D-03
     rms-error for type  3:  V =  1.1250D-04     B =  1.5158D-03
     rms-error for type  4:  V =  1.4370D-04     B =  4.1944D-04
     rms-error for type  5:  V =  1.3358D-04     B =  2.2989D-04
     rms-error for type  6:  V =  1.6426D-04     B =  8.5571D-04
     rms-error for type  7:  V =  4.3467D-04     B =  2.1062D-03
     rms-error for type  8:  V =  3.9905D-04     B =  7.0611D-04
     iter.  34     average:  V =  6.0915D-04     B =  2.1062D-03

     execution time for last iteration        11.054 sec


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


 *******************************************************************************
  34 ERR 0.609E-03 0.211E-02 EF  0.69818 -0.00000 D  32.766 M   0.0035  -0.0001
     ETOT      -3090.29943129    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391660     2     2    core     -
          Al     1  13   2  s  1/2      -6.753829     2     4    core     -
          Al     1  13   2  p  1/2      -3.996962
          Al     1  13   2  p  3/2      -3.964633     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629118     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140378     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696156
          Ti     2  22   2  p  3/2     -31.273159     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376529     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692266
          Ti     2  22   3  p  3/2      -1.644130     6    18    core     -

          V      3  23   1  s  1/2    -392.036686     2     2    core     -
          V      3  23   2  s  1/2     -42.992467     2     4    core     -
          V      3  23   2  p  1/2     -36.116771
          V      3  23   2  p  3/2     -35.596482     6    10    core     -
          V      3  23   3  s  1/2      -3.938694     2    12    core     -
          V      3  23   3  p  1/2      -2.082289
          V      3  23   3  p  3/2      -2.020831     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207060     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052704     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740879
          Cr     4  24   2  p  3/2     -40.107290     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492214     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461793
          Cr     4  24   3  p  3/2      -2.385070     6    18    core     -

          Al     5  13   1  s  1/2    -109.404591     2     2    core     -
          Al     5  13   2  s  1/2      -6.763395     2     4    core     -
          Al     5  13   2  p  1/2      -4.006642
          Al     5  13   2  p  3/2      -3.974295     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642511     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154877     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710534
          Ti     6  22   2  p  3/2     -31.287544     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387496     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702327
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.049698     2     2    core     -
          V      7  23   2  s  1/2     -43.005754     2     4    core     -
          V      7  23   2  p  1/2     -36.130022
          V      7  23   2  p  3/2     -35.609734     6    10    core     -
          V      7  23   3  s  1/2      -3.949576     2    12    core     -
          V      7  23   3  p  1/2      -2.092544
          V      7  23   3  p  3/2      -2.031012     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215663     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060756     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748978
          Cr     8  24   2  p  3/2     -40.115384     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499235     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468464
          Cr     8  24   3  p  3/2      -2.391695     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39166282      -345272.268    -0.997
   1   1s1/2  1/2  -1   2    -109.39165798       345272.277     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.75383146       -23340.244    -1.000
   1   2s1/2  1/2  -1   2      -6.75382560        23340.243     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96463608        -3544.629    -1.000
   1   2p3/2 -1/2  -2   3      -3.96463369        -1181.762    -0.333
   1   2p1/2 -1/2   1   5      -3.99696101        -6006.232     0.333
   1   2p3/2  1/2  -2   2      -3.96463131         1181.325     0.333
   1   2p1/2  1/2   1   3      -3.99696339         6006.668    -0.333
   1   2p3/2  3/2  -2   2      -3.96462893         3544.630     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62911983     -1761354.739    -0.992
   2   1s1/2  1/2  -1   2    -355.62911547      1761354.771     0.992
                                                      0.032    -0.000

   2   2s1/2 -1/2  -1   8     -38.14045043      -154128.810    -0.999
   2   2s1/2  1/2  -1   3     -38.14030556       154129.585     0.999
                                                      0.776    -0.000

   2   2p3/2 -3/2  -2  10     -31.27321739       -25846.173    -0.998
   2   2p3/2 -1/2  -2   3     -31.27317862        -8617.398    -0.333
   2   2p1/2 -1/2   1   5     -31.69613661       -45065.779     0.332
   2   2p3/2  1/2  -2   3     -31.27313985         8613.429     0.333
   2   2p1/2  1/2   1   3     -31.69617465        45069.616    -0.332
   2   2p3/2  3/2  -2   2     -31.27310108        25846.304     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37674347       -21229.686    -1.000
   2   3s1/2  1/2  -1   3      -3.37631422        21229.591     1.000
                                                     -0.095     0.000

   2   3p3/2 -3/2  -2  14      -1.64434281        -2968.333    -1.000
   2   3p3/2 -1/2  -2   4      -1.64419989         -996.915    -0.325
   2   3p1/2 -1/2   1   5      -1.69219602        -5182.965     0.325
   2   3p3/2  1/2  -2   3      -1.64405781          982.157     0.341
   2   3p1/2  1/2   1   3      -1.69233826         5197.741    -0.341
   2   3p3/2  3/2  -2   3      -1.64391656         2968.311     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.708
                                      (S)             0.713
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000359

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03668822     -2023732.843    -0.991
   3   1s1/2  1/2  -1   2    -392.03668368      2023732.963     0.991
                                                      0.120    -0.000

   3   2s1/2 -1/2  -1   7     -42.99286654      -180155.112    -0.998
   3   2s1/2  1/2  -1   3     -42.99206815       180159.516     0.998
                                                      4.403    -0.000

   3   2p3/2 -3/2  -2   9     -35.59679622       -30275.559    -0.998
   3   2p3/2 -1/2  -2   3     -35.59658643       -10102.217    -0.332
   3   2p1/2 -1/2   1   5     -36.11666826       -53003.323     0.331
   3   2p3/2  1/2  -2   3     -35.59637680        10081.773     0.334
   3   2p1/2  1/2   1   3     -36.11687352        53023.012    -0.333
   3   2p3/2  3/2  -2   3     -35.59616733        30276.303     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93973283       -25394.201    -1.000
   3   3s1/2  1/2  -1   3      -3.93765557        25392.806     1.000
                                                     -1.395     0.000

   3   3p3/2 -3/2  -2  14      -2.02184766        -3600.738    -1.000
   3   3p3/2 -1/2  -2   4      -2.02115480        -1235.296    -0.303
   3   3p1/2 -1/2   1   5      -2.08196404        -6289.146     0.303
   3   3p3/2  1/2  -2   4      -2.02047742         1168.316     0.362
   3   3p1/2  1/2   1   4      -2.08264345         6356.442    -0.362
   3   3p3/2  3/2  -2   3      -2.01981453         3600.415     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.111
                                      (S)             3.128
  *********************************************************


          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    -430.20706464     -2312159.246    -0.990
   4   1s1/2  1/2  -1   2    -430.20705527      2312159.429     0.990
                                                      0.183    -0.000

   4   2s1/2 -1/2  -1   7     -48.05321622      -209105.482    -0.998
   4   2s1/2  1/2  -1   3     -48.05219084       209111.174     0.998
                                                      5.691    -0.000

   4   2p3/2 -3/2  -2   9     -40.10769201       -35185.875    -0.998
   4   2p3/2 -1/2  -2   3     -40.10742349       -11741.300    -0.332
   4   2p1/2 -1/2   1   5     -40.74074777       -61870.759     0.330
   4   2p3/2  1/2  -2   3     -40.10715520        11716.316     0.334
   4   2p1/2  1/2   1   3     -40.74101017        61894.769    -0.333
   4   2p3/2  3/2  -2   3     -40.10688712        35186.835     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.49342125       -29943.637    -1.000
   4   3s1/2  1/2  -1   3      -4.49100620        29941.216     1.000
                                                     -2.420     0.000

   4   3p3/2 -3/2  -2  14      -2.38624480        -4285.372    -1.000
   4   3p3/2 -1/2  -2   4      -2.38544518        -1466.968    -0.306
   4   3p1/2 -1/2   1   5      -2.46141604        -7524.616     0.305
   4   3p3/2  1/2  -2   4      -2.38466210         1393.075     0.360
   4   3p1/2  1/2   1   4      -2.46220258         7599.050    -0.360
   4   3p3/2  3/2  -2   3      -2.38389460         4284.830     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.438
                                      (S)             3.454
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000281

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40458833      -345274.249    -0.997
   5   1s1/2  1/2  -1   2    -109.40459412       345274.258     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76339293       -23347.331    -1.000
   5   2s1/2  1/2  -1   2      -6.76339767        23347.341     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97429262        -3546.326    -1.000
   5   2p3/2 -1/2  -2   3      -3.97429431        -1181.954    -0.333
   5   2p1/2 -1/2   1   5      -4.00664236        -6009.453     0.333
   5   2p3/2  1/2  -2   3      -3.97429601         1182.264     0.333
   5   2p1/2  1/2   1   3      -4.00664066         6009.141    -0.333
   5   2p3/2  3/2  -2   2      -3.97429770         3546.328     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64251366     -1761353.863    -0.992
   6   1s1/2  1/2  -1   2    -355.64250775      1761353.901     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15490861      -154128.561    -0.999
   6   2s1/2  1/2  -1   2     -38.15484615       154128.879     0.999
                                                      0.318    -0.000

   6   2p3/2 -3/2  -2  10     -31.28756951       -25845.932    -0.998
   6   2p3/2 -1/2  -2   3     -31.28755217        -8616.207    -0.333
   6   2p1/2 -1/2   1   5     -31.71052572       -45066.335     0.332
   6   2p3/2  1/2  -2   3     -31.28753484         8614.432     0.333
   6   2p1/2  1/2   1   3     -31.71054277        45068.057    -0.332
   6   2p3/2  3/2  -2   2     -31.28751750        25845.985     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38759267       -21248.937    -1.000
   6   3s1/2  1/2  -1   3      -3.38739937        21248.949     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  14      -1.65419771        -2972.754    -1.000
   6   3p3/2 -1/2  -2   4      -1.65413203         -994.339    -0.330
   6   3p1/2 -1/2   1   5      -1.70229395        -5194.603     0.329
   6   3p3/2  1/2  -2   3      -1.65406652          987.541     0.337
   6   3p1/2  1/2   1   3      -1.70235941         5201.388    -0.337
   6   3p3/2  3/2  -2   3      -1.65400119         2972.765     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.366
                                      (S)             0.368
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000233

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04969863     -2023733.093    -0.991
   7   1s1/2  1/2  -1   2    -392.04969653      2023733.169     0.991
                                                      0.076    -0.000

   7   2s1/2 -1/2  -1   7     -43.00597462      -180156.329    -0.998
   7   2s1/2  1/2  -1   3     -43.00553404       180158.774     0.998
                                                      2.445    -0.000

   7   2p3/2 -3/2  -2   9     -35.60990776       -30275.687    -0.998
   7   2p3/2 -1/2  -2   3     -35.60979203       -10097.611    -0.332
   7   2p1/2 -1/2   1   5     -36.12996561       -53007.672     0.331
   7   2p3/2  1/2  -2   3     -35.60967634        10086.329     0.333
   7   2p1/2  1/2   1   3     -36.13007888        53018.537    -0.332
   7   2p3/2  3/2  -2   3     -35.60956070        30276.099     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.95015052       -25408.722    -1.000
   7   3s1/2  1/2  -1   3      -3.94900208        25407.926     1.000
                                                     -0.796     0.000

   7   3p3/2 -3/2  -2  14      -2.03157488        -3604.260    -1.000
   7   3p3/2 -1/2  -2   4      -2.03119524        -1220.407    -0.317
   7   3p1/2 -1/2   1   5      -2.09236014        -6311.421     0.317
   7   3p3/2  1/2  -2   3      -2.03082027         1183.362     0.349
   7   3p1/2  1/2   1   3      -2.09273623         6348.640    -0.349
   7   3p3/2  3/2  -2   3      -2.03044980         3604.083     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.716
                                      (S)             1.725
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000328

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21565632     -2312161.146    -0.990
   8   1s1/2  1/2  -1   2    -430.21567067      2312160.664     0.990
                                                     -0.482     0.000

   8   2s1/2 -1/2  -1   7     -48.05925519      -209117.555    -0.998
   8   2s1/2  1/2  -1   3     -48.06225634       209100.843     0.998
                                                    -16.713     0.000

   8   2p3/2 -3/2  -2   9     -40.11420882       -35187.973    -0.998
   8   2p3/2 -1/2  -2   4     -40.11499046       -11692.572    -0.336
   8   2p1/2 -1/2   1   5     -40.74936257       -61918.000     0.335
   8   2p3/2  1/2  -2   3     -40.11577399        11765.534     0.329
   8   2p1/2  1/2   1   3     -40.74859639        61847.904    -0.328
   8   2p3/2  3/2  -2   3     -40.11655941        35185.151     0.998
                                                      0.043     0.000

   8   3s1/2 -1/2  -1  11      -4.49571738       -29946.737    -1.000
   8   3s1/2  1/2  -1   3      -4.50275268        29954.036     1.000
                                                      7.300    -0.000

   8   3p3/2 -3/2  -2  14      -2.38827735        -4286.378    -1.000
   8   3p3/2 -1/2  -2   4      -2.39042414        -1335.245    -0.409
   8   3p1/2 -1/2   1   5      -2.46974039        -7661.693     0.409
   8   3p3/2  1/2  -2   4      -2.39269455         1550.757     0.251
   8   3p1/2  1/2   1   4      -2.46745945         7444.529    -0.250
   8   3p3/2  3/2  -2   3      -2.39511271         4288.030     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.851
                                      (S)            -9.895
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000686


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318123524
                  INT       -0.0318123524     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000425467
                  INT       -0.0000425467     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001549
                  INT        0.0000001549     RAT   0.9999999997
 IT   2  charge   DNS       -0.0337478269
                  INT       -0.0337478269     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002128024
                  INT       -0.0002128024     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000261274
                  INT       -0.0000261274     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106608407
                  INT       -0.0106608407     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013050727
                  INT       -0.0013050727     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000366377
                  INT        0.0000366377     RAT   1.0000000000
 IT   4  charge   DNS        0.0087868506
                  INT        0.0087868506     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014727515
                  INT       -0.0014727515     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000118218
                  INT        0.0000118218     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323670098
                  INT       -0.0323670098     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000429757
                  INT       -0.0000429757     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000012869
                  INT       -0.0000012869     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455656806
                  INT       -0.0455656806     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003040458
                  INT       -0.0003040458     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000090678
                  INT        0.0000090678     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332375713
                  INT       -0.0332375713     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001613379
                  INT       -0.0001613379     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019347
                  INT       -0.0000019347     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135050935
                  INT       -0.0135050935     RAT   1.0000000000
 IT   8  spin     DNS        0.0025595020
                  INT        0.0025595020     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000814466
                  INT       -0.0000814466     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001924278
 <SCF>:     TOTDOSEF    32.7656088313  TOTDOSEFX   32.7656088313

 <CHRDNS>:  TOTNOS       9.0001924278  DQ           0.0001924278
 <CHRDNS>:  TOTDOS      32.7656088313  TOTDOSX     32.7656088313


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00019243 els.
 E_F CORRECTION     -0.00000587
 NEW FERMI ENERGY    0.69817727


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0005  -0.0002  -0.00000  0.00000    -0.48 s      0.01
  p    1.7074   1.5373    0.0053  -0.0005   0.00022 -0.00000     0.00 ns     0.00
  d    1.6638   0.3310    0.0058   0.0002  -0.00075 -0.00001    -0.00 cor    0.01
  f    0.3821   0.0600    0.0014   0.0002  -0.00021  0.00000   -0.00
 sum   3.9181   2.9787    0.0130  -0.0002  -0.00074 -0.00002    -0.48 v+c   -0.47
 E_band         1.28518104 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624    0.0002  -0.0002  -0.00000  0.00000    -1.09 s      0.71
  p    2.7903   0.6737   -0.0062  -0.0004   0.00021 -0.00001    -0.01 ns    -0.01
  d   16.2748   2.6000   -0.1724  -0.0053   0.00995 -0.00009    -0.00 cor    0.71
  f    0.4018   0.0668    0.0014   0.0002  -0.00019  0.00000   -0.00
 sum  19.6715   3.9028   -0.1769  -0.0058   0.00996 -0.00010    -1.11 v+c   -0.40
 E_band         2.20318987 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0003  -0.0005  -0.00000  0.00000    -2.69 s      3.13
  p    2.6290   0.7385   -0.0026  -0.0009   0.00022 -0.00001     0.00 ns    -0.02
  d   18.6066   3.5897   -0.0903  -0.0267   0.00285  0.00043     0.21 cor    3.11
  f    0.3864   0.0636    0.0013   0.0002  -0.00019  0.00000   -0.00
 sum  21.8218   4.9964   -0.0913  -0.0280   0.00288  0.00043    -2.48 v+c    0.63
 E_band         2.85273297 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367    0.0003  -0.0005  -0.00000  0.00000    -2.74 s      3.45
  p    2.5782   0.7775   -0.0018  -0.0009   0.00023 -0.00001     0.00 ns    -0.02
  d   18.6032   4.6015    0.0817  -0.0356  -0.00811  0.00035     0.28 cor    3.44
  f    0.3718   0.0607    0.0013   0.0002  -0.00018  0.00000   -0.00
 sum  21.7534   6.0763    0.0816  -0.0369  -0.00806  0.00034    -2.46 v+c    0.97
 E_band         3.49324910 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0439    0.0016   0.0002  -0.00000 -0.00000     0.66 s      0.02
  p    1.6596   1.5402    0.0059  -0.0002  -0.00006  0.00001     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0046  -0.0006   0.00033 -0.00001     0.01 cor    0.02
  f    0.3710   0.0617   -0.0009  -0.0002   0.00002 -0.00000    0.00
 sum   4.2090   3.0034    0.0020  -0.0009   0.00029 -0.00000     0.67 v+c    0.69
 E_band         1.27273727 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0018  -0.0001  -0.00000  0.00000    -0.37 s      0.37
  p    2.4271   0.7100    0.0044  -0.0008  -0.00004  0.00001     0.01 ns    -0.00
  d   13.3561   2.5929    0.0989  -0.0022  -0.00280  0.00008     0.02 cor    0.37
  f    0.4032   0.0680   -0.0008  -0.0002   0.00002 -0.00000    0.00
 sum  16.4204   3.9262    0.1042  -0.0033  -0.00282  0.00008    -0.33 v+c    0.04
 E_band         2.17287647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0018  -0.0002  -0.00000  0.00000    -1.08 s      1.72
  p    2.3115   0.7705    0.0056  -0.0010  -0.00006  0.00001     0.02 ns    -0.01
  d   17.8271   3.5863    0.1460  -0.0092  -0.00524  0.00016     0.08 cor    1.72
  f    0.3869   0.0649   -0.0009  -0.0002   0.00002 -0.00000    0.00
 sum  20.7594   5.0182    0.1525  -0.0106  -0.00528  0.00017    -0.98 v+c    0.73
 E_band         2.81794290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0016   0.0010  -0.00000 -0.00000     5.89 s     -9.89
  p    2.2890   0.8041    0.0029   0.0009  -0.00001 -0.00001    -0.02 ns     0.04
  d   21.0719   4.6065    0.0293   0.0947   0.03827 -0.00113    -0.83 cor   -9.85
  f    0.3716   0.0620   -0.0007  -0.0002   0.00002 -0.00000    0.00
 sum  23.9708   6.0986    0.0332   0.0964   0.03828 -0.00114     5.05 v+c   -4.80
 E_band         3.46709710 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7656   9.0000             0.0019           -0.00004
 E_band         4.88932578 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978683729725121     
 <SCF>:   QEL    21.902784712273835     
 <SCF>:   QEL    22.996403609501122     
 <SCF>:   QEL    24.076330336488120     
 <SCF>:   QEL    13.003421167845698     
 <SCF>:   QEL    21.926209646524732     
 <SCF>:   QEL    23.018155552412768     
 <SCF>:   QEL    24.098630750548509     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97868  -0.02132  -0.00000    1  -0.00401   0.00281
       2   721  22  21.90278  -0.09722   0.00000    1  -0.00401   0.00281
       3   721  23  22.99640  -0.00360   0.00000    1  -0.00401   0.00281
       4   721  24  24.07633   0.07633   0.00000    1  -0.00401   0.00281
       5   721  13  13.00342   0.00342  -0.00000    2   0.00401  -0.00281
       6   721  22  21.92621  -0.07379   0.00000    2   0.00401  -0.00281
       7   721  23  23.01816   0.01816  -0.00000    2   0.00401  -0.00281
       8   721  24  24.09863   0.09863  -0.00000    2   0.00401  -0.00281

     total energy       -3090.29943235

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750712
 *******************************************************************************

     rms-error for type  1:  V =  4.5120D-04     B =  2.0315D-04
     rms-error for type  2:  V =  7.4341D-04     B =  9.2932D-04
     rms-error for type  3:  V =  4.5061D-04     B =  1.3748D-03
     rms-error for type  4:  V =  3.2517D-04     B =  2.5008D-04
     rms-error for type  5:  V =  3.7813D-04     B =  2.0470D-04
     rms-error for type  6:  V =  3.3371D-04     B =  6.8244D-04
     rms-error for type  7:  V =  6.6717D-04     B =  1.8952D-03
     rms-error for type  8:  V =  5.6197D-04     B =  5.4915D-04
     iter.  35     average:  V =  7.4341D-04     B =  1.8952D-03

     execution time for last iteration        11.076 sec


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


 *******************************************************************************
  35 ERR 0.743E-03 0.190E-02 EF  0.69818 -0.00001 D  32.766 M   0.0019  -0.0000
     ETOT      -3090.29943235    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391647     2     2    core     -
          Al     1  13   2  s  1/2      -6.753824     2     4    core     -
          Al     1  13   2  p  1/2      -3.996958
          Al     1  13   2  p  3/2      -3.964628     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629093     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140365     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696142
          Ti     2  22   2  p  3/2     -31.273145     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376527     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692264
          Ti     2  22   3  p  3/2      -1.644128     6    18    core     -

          V      3  23   1  s  1/2    -392.036668     2     2    core     -
          V      3  23   2  s  1/2     -42.992459     2     4    core     -
          V      3  23   2  p  1/2     -36.116761
          V      3  23   2  p  3/2     -35.596472     6    10    core     -
          V      3  23   3  s  1/2      -3.938693     2    12    core     -
          V      3  23   3  p  1/2      -2.082288
          V      3  23   3  p  3/2      -2.020830     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207005     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052673     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740845
          Cr     4  24   2  p  3/2     -40.107256     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492210     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461790
          Cr     4  24   3  p  3/2      -2.385067     6    18    core     -

          Al     5  13   1  s  1/2    -109.404582     2     2    core     -
          Al     5  13   2  s  1/2      -6.763393     2     4    core     -
          Al     5  13   2  p  1/2      -4.006639
          Al     5  13   2  p  3/2      -3.974293     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642491     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154870     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710525
          Ti     6  22   2  p  3/2     -31.287534     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387495     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.049679     2     2    core     -
          V      7  23   2  s  1/2     -43.005746     2     4    core     -
          V      7  23   2  p  1/2     -36.130013
          V      7  23   2  p  3/2     -35.609725     6    10    core     -
          V      7  23   3  s  1/2      -3.949576     2    12    core     -
          V      7  23   3  p  1/2      -2.092543
          V      7  23   3  p  3/2      -2.031012     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215604     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060723     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748941
          Cr     8  24   2  p  3/2     -40.115348     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499231     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468461
          Cr     8  24   3  p  3/2      -2.391692     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39164970      -345272.252    -0.997
   1   1s1/2  1/2  -1   2    -109.39164490       345272.261     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.75382719       -23340.243    -1.000
   1   2s1/2  1/2  -1   2      -6.75382142        23340.242     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96463180        -3544.628    -1.000
   1   2p3/2 -1/2  -2   3      -3.96462946        -1181.757    -0.333
   1   2p1/2 -1/2   1   5      -3.99695681        -6006.235     0.333
   1   2p3/2  1/2  -2   2      -3.96462713         1181.329     0.333
   1   2p1/2  1/2   1   3      -3.99695915         6006.662    -0.333
   1   2p3/2  3/2  -2   2      -3.96462479         3544.629     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    -355.62909537     -1761354.723    -0.992
   2   1s1/2  1/2  -1   2    -355.62909121      1761354.753     0.992
                                                      0.030    -0.000

   2   2s1/2 -1/2  -1   8     -38.14043480      -154128.800    -0.999
   2   2s1/2  1/2  -1   3     -38.14029612       154129.542     0.999
                                                      0.743    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320104       -25846.170    -0.998
   2   2p3/2 -1/2  -2   3     -31.27316393        -8617.311    -0.333
   2   2p1/2 -1/2   1   5     -31.69612346       -45065.852     0.332
   2   2p3/2  1/2  -2   3     -31.27312682         8613.512     0.333
   2   2p1/2  1/2   1   3     -31.69615987        45069.524    -0.332
   2   2p3/2  3/2  -2   2     -31.27308972        25846.296     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37673199       -21229.676    -1.000
   2   3s1/2  1/2  -1   3      -3.37632144        21229.583     1.000
                                                     -0.093     0.000

   2   3p3/2 -3/2  -2  14      -1.64433155        -2968.331    -1.000
   2   3p3/2 -1/2  -2   4      -1.64419493         -996.582    -0.326
   2   3p1/2 -1/2   1   5      -1.69219712        -5183.294     0.326
   2   3p3/2  1/2  -2   3      -1.64405908          982.471     0.341
   2   3p1/2  1/2   1   3      -1.69233312         5197.422    -0.341
   2   3p3/2  3/2  -2   3      -1.64392400         2968.309     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.675
                                      (S)             0.680
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000341

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03667035     -2023732.830    -0.991
   3   1s1/2  1/2  -1   2    -392.03666596      2023732.946     0.991
                                                      0.116    -0.000

   3   2s1/2 -1/2  -1   7     -42.99284820      -180155.144    -0.998
   3   2s1/2  1/2  -1   3     -42.99206944       180159.439     0.998
                                                      4.295    -0.000

   3   2p3/2 -3/2  -2   9     -35.59677889       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.59657427       -10101.963    -0.332
   3   2p1/2 -1/2   1   5     -36.11666111       -53003.558     0.331
   3   2p3/2  1/2  -2   3     -35.59636981        10082.023     0.334
   3   2p1/2  1/2   1   3     -36.11686132        53022.762    -0.333
   3   2p3/2  3/2  -2   3     -35.59616550        30276.290     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93970635       -25394.182    -1.000
   3   3s1/2  1/2  -1   3      -3.93768040        25392.821     1.000
                                                     -1.361     0.000

   3   3p3/2 -3/2  -2  14      -2.02182162        -3600.734    -1.000
   3   3p3/2 -1/2  -2   4      -2.02114628        -1234.387    -0.304
   3   3p1/2 -1/2   1   5      -2.08197081        -6290.057     0.304
   3   3p3/2  1/2  -2   4      -2.02048565         1169.067     0.361
   3   3p1/2  1/2   1   4      -2.08263343         6355.687    -0.361
   3   3p3/2  3/2  -2   3      -2.01983881         3600.418     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.034
                                      (S)             3.050
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000587

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20700954     -2312159.214    -0.990
   4   1s1/2  1/2  -1   2    -430.20700020      2312159.400     0.990
                                                      0.186    -0.000

   4   2s1/2 -1/2  -1   7     -48.05319722      -209105.350    -0.998
   4   2s1/2  1/2  -1   3     -48.05214838       209111.174     0.998
                                                      5.824    -0.000

   4   2p3/2 -3/2  -2   9     -40.10766725       -35185.850    -0.998
   4   2p3/2 -1/2  -2   3     -40.10739262       -11741.581    -0.332
   4   2p1/2 -1/2   1   5     -40.74071062       -61870.462     0.330
   4   2p3/2  1/2  -2   3     -40.10711823        11716.029     0.334
   4   2p1/2  1/2   1   3     -40.74097898        61895.016    -0.333
   4   2p3/2  3/2  -2   3     -40.10684406        35186.832     0.998
                                                     -0.015    -0.000

   4   3s1/2 -1/2  -1  11      -4.49344446       -29943.637    -1.000
   4   3s1/2  1/2  -1   3      -4.49097562        29941.147     1.000
                                                     -2.491     0.000

   4   3p3/2 -3/2  -2  14      -2.38626754        -4285.373    -1.000
   4   3p3/2 -1/2  -2   4      -2.38544993        -1467.854    -0.305
   4   3p1/2 -1/2   1   5      -2.46140480        -7523.707     0.305
   4   3p3/2  1/2  -2   4      -2.38464961         1392.332     0.361
   4   3p1/2  1/2   1   4      -2.46220868         7599.787    -0.360
   4   3p3/2  3/2  -2   3      -2.38386555         4284.815     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.503
                                      (S)             3.519
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000285

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40457935      -345274.234    -0.997
   5   1s1/2  1/2  -1   2    -109.40458520       345274.243     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.76339033       -23347.334    -1.000
   5   2s1/2  1/2  -1   2      -6.76339518        23347.343     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97429018        -3546.326    -1.000
   5   2p3/2 -1/2  -2   3      -3.97429192        -1181.949    -0.333
   5   2p1/2 -1/2   1   5      -4.00664002        -6009.458     0.333
   5   2p3/2  1/2  -2   3      -3.97429367         1182.269     0.333
   5   2p1/2  1/2   1   3      -4.00663827         6009.136    -0.333
   5   2p3/2  3/2  -2   2      -3.97429542         3546.327     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64249398     -1761353.846    -0.992
   6   1s1/2  1/2  -1   2    -355.64248812      1761353.883     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489764      -154128.554    -0.999
   6   2s1/2  1/2  -1   2     -38.15484143       154128.837     0.999
                                                      0.283    -0.000

   6   2p3/2 -3/2  -2  10     -31.28755791       -25845.929    -0.998
   6   2p3/2 -1/2  -2   3     -31.28754223        -8616.121    -0.333
   6   2p1/2 -1/2   1   5     -31.71051731       -45066.407     0.332
   6   2p3/2  1/2  -2   3     -31.28752655         8614.515     0.333
   6   2p1/2  1/2   1   3     -31.71053274        45067.966    -0.332
   6   2p3/2  3/2  -2   2     -31.28751087        25845.976     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38758276       -21248.934    -1.000
   6   3s1/2  1/2  -1   3      -3.38740822        21248.950     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65418782        -2972.753    -1.000
   6   3p3/2 -1/2  -2   4      -1.65412839         -994.013    -0.330
   6   3p1/2 -1/2   1   5      -1.70229648        -5194.929     0.330
   6   3p3/2  1/2  -2   3      -1.65406911          987.860     0.337
   6   3p1/2  1/2   1   3      -1.70235571         5201.068    -0.336
   6   3p3/2  3/2  -2   3      -1.65400997         2972.765     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.334
                                      (S)             0.337
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000217

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04968010     -2023733.078    -0.991
   7   1s1/2  1/2  -1   2    -392.04967802      2023733.149     0.991
                                                      0.071    -0.000

   7   2s1/2 -1/2  -1   7     -43.00595079      -180156.393    -0.998
   7   2s1/2  1/2  -1   3     -43.00554219       180158.661     0.998
                                                      2.267    -0.000

   7   2p3/2 -3/2  -2   9     -35.60988617       -30275.697    -0.998
   7   2p3/2 -1/2  -2   3     -35.60977881       -10097.200    -0.332
   7   2p1/2 -1/2   1   5     -36.12996058       -53008.058     0.331
   7   2p3/2  1/2  -2   3     -35.60967150        10086.735     0.333
   7   2p1/2  1/2   1   3     -36.13006564        53018.135    -0.332
   7   2p3/2  3/2  -2   3     -35.60956424        30276.079     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.95010830       -25408.695    -1.000
   7   3s1/2  1/2  -1   3      -3.94904296        25407.957     1.000
                                                     -0.738     0.000

   7   3p3/2 -3/2  -2  14      -2.03153342        -3604.254    -1.000
   7   3p3/2 -1/2  -2   4      -2.03118152        -1218.999    -0.318
   7   3p1/2 -1/2   1   5      -2.09237228        -6312.836     0.318
   7   3p3/2  1/2  -2   3      -2.03083363         1184.632     0.348
   7   3p1/2  1/2   1   3      -2.09272120         6347.364    -0.348
   7   3p3/2  3/2  -2   3      -2.03048963         3604.090     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.592
                                      (S)             1.601
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000306

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21559666     -2312161.109    -0.990
   8   1s1/2  1/2  -1   2    -430.21561094      2312160.632     0.990
                                                     -0.477     0.000

   8   2s1/2 -1/2  -1   7     -48.05923787      -209117.398    -0.998
   8   2s1/2  1/2  -1   3     -48.06220873       209100.855     0.998
                                                    -16.543     0.000

   8   2p3/2 -3/2  -2   9     -40.11418467       -35187.944    -0.998
   8   2p3/2 -1/2  -2   4     -40.11495846       -11692.930    -0.336
   8   2p1/2 -1/2   1   5     -40.74932240       -61917.625     0.335
   8   2p3/2  1/2  -2   3     -40.11573410        11765.157     0.329
   8   2p1/2  1/2   1   3     -40.74856393        61848.235    -0.328
   8   2p3/2  3/2  -2   3     -40.11651160        35185.150     0.998
                                                      0.042     0.000

   8   3s1/2 -1/2  -1  11      -4.49574864       -29946.746    -1.000
   8   3s1/2  1/2  -1   3      -4.50271392        29953.961     1.000
                                                      7.215    -0.000

   8   3p3/2 -3/2  -2  14      -2.38830788        -4286.380    -1.000
   8   3p3/2 -1/2  -2   4      -2.39043468        -1336.043    -0.408
   8   3p1/2 -1/2   1   5      -2.46972309        -7660.872     0.408
   8   3p3/2  1/2  -2   4      -2.39268278         1549.409     0.251
   8   3p1/2  1/2   1   4      -2.46746459         7445.873    -0.251
   8   3p3/2  3/2  -2   3      -2.39507561         4288.014     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.762
                                      (S)            -9.805
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000680


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318115346
                  INT       -0.0318115346     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000423256
                  INT       -0.0000423256     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001961
                  INT        0.0000001961     RAT   1.0000000001
 IT   2  charge   DNS       -0.0337530010
                  INT       -0.0337530010     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002005008
                  INT       -0.0002005008     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000263545
                  INT       -0.0000263545     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106631047
                  INT       -0.0106631047     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012874463
                  INT       -0.0012874463     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000360104
                  INT        0.0000360104     RAT   1.0000000000
 IT   4  charge   DNS        0.0087884650
                  INT        0.0087884650     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014791144
                  INT       -0.0014791144     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000115284
                  INT        0.0000115284     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323665797
                  INT       -0.0323665797     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000423128
                  INT       -0.0000423128     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000012247
                  INT       -0.0000012247     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455667190
                  INT       -0.0455667190     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002981441
                  INT       -0.0002981441     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000090689
                  INT        0.0000090689     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332372325
                  INT       -0.0332372325     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001409227
                  INT       -0.0001409227     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000029472
                  INT       -0.0000029472     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135036044
                  INT       -0.0135036044     RAT   1.0000000000
 IT   8  spin     DNS        0.0025404892
                  INT        0.0025404892     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000810260
                  INT       -0.0000810260     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999742598
 <SCF>:     TOTDOSEF    32.7677310465  TOTDOSEFX   32.7677310465

 <CHRDNS>:  TOTNOS       8.9999742598  DQ          -0.0000257402
 <CHRDNS>:  TOTDOS      32.7677310465  TOTDOSX     32.7677310465


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002574 els.
 E_F CORRECTION      0.00000079
 NEW FERMI ENERGY    0.69817806


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0004  -0.0002  -0.00000  0.00000    -0.49 s      0.01
  p    1.7076   1.5373    0.0051  -0.0005   0.00022 -0.00000     0.00 ns     0.00
  d    1.6638   0.3310    0.0058   0.0002  -0.00074 -0.00001    -0.00 cor    0.01
  f    0.3821   0.0600    0.0014   0.0002  -0.00020  0.00000   -0.00
 sum   3.9183   2.9787    0.0127  -0.0002  -0.00073 -0.00001    -0.49 v+c   -0.48
 E_band         1.28518328 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2047   0.5624    0.0001  -0.0002  -0.00000  0.00000    -1.06 s      0.68
  p    2.7906   0.6737   -0.0063  -0.0004   0.00020 -0.00001    -0.01 ns    -0.01
  d   16.2755   2.5999   -0.1728  -0.0051   0.00985 -0.00009    -0.00 cor    0.67
  f    0.4018   0.0668    0.0014   0.0002  -0.00019  0.00000   -0.00
 sum  19.6726   3.9028   -0.1775  -0.0056   0.00986 -0.00010    -1.08 v+c   -0.41
 E_band         2.20319213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0003  -0.0005  -0.00000  0.00000    -2.64 s      3.05
  p    2.6294   0.7385   -0.0028  -0.0009   0.00021 -0.00001     0.00 ns    -0.02
  d   18.6083   3.5897   -0.0932  -0.0262   0.00292  0.00042     0.21 cor    3.03
  f    0.3864   0.0636    0.0013   0.0002  -0.00019  0.00000   -0.00
 sum  21.8238   4.9964   -0.0944  -0.0274   0.00295  0.00042    -2.43 v+c    0.60
 E_band         2.85273576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.6367    0.0003  -0.0005  -0.00000  0.00000    -2.78 s      3.52
  p    2.5786   0.7775   -0.0020  -0.0009   0.00023 -0.00001     0.00 ns    -0.02
  d   18.6045   4.6015    0.0823  -0.0362  -0.00844  0.00035     0.28 cor    3.50
  f    0.3718   0.0607    0.0013   0.0002  -0.00018  0.00000   -0.00
 sum  21.7551   6.0763    0.0820  -0.0375  -0.00840  0.00035    -2.50 v+c    1.01
 E_band         3.49325268 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0439    0.0016   0.0002  -0.00000 -0.00000     0.65 s      0.02
  p    1.6598   1.5402    0.0057  -0.0002  -0.00006  0.00001     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0045  -0.0006   0.00033 -0.00001     0.01 cor    0.02
  f    0.3711   0.0617   -0.0009  -0.0002   0.00003 -0.00000    0.00
 sum   4.2092   3.0034    0.0018  -0.0008   0.00030 -0.00000     0.67 v+c    0.68
 E_band         1.27274076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0018  -0.0001  -0.00000  0.00000    -0.35 s      0.34
  p    2.4273   0.7100    0.0042  -0.0007  -0.00004  0.00001     0.01 ns    -0.00
  d   13.3566   2.5929    0.0987  -0.0021  -0.00287  0.00008     0.02 cor    0.33
  f    0.4032   0.0680   -0.0009  -0.0002   0.00002 -0.00000    0.00
 sum  16.4213   3.9262    0.1039  -0.0031  -0.00289  0.00008    -0.31 v+c    0.03
 E_band         2.17288382 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0018  -0.0002  -0.00000  0.00000    -1.00 s      1.60
  p    2.3118   0.7705    0.0054  -0.0009  -0.00006  0.00001     0.02 ns    -0.01
  d   17.8280   3.5863    0.1457  -0.0083  -0.00518  0.00014     0.07 cor    1.59
  f    0.3869   0.0649   -0.0009  -0.0002   0.00002 -0.00000    0.00
 sum  20.7606   5.0182    0.1520  -0.0097  -0.00522  0.00015    -0.91 v+c    0.68
 E_band         2.81794457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0016   0.0010  -0.00000 -0.00000     5.84 s     -9.81
  p    2.2893   0.8041    0.0028   0.0009  -0.00001 -0.00001    -0.02 ns     0.04
  d   21.0729   4.6065    0.0291   0.0938   0.03780 -0.00112    -0.82 cor   -9.76
  f    0.3716   0.0620   -0.0007  -0.0002   0.00002 -0.00000    0.00
 sum  23.9721   6.0986    0.0328   0.0955   0.03781 -0.00113     5.01 v+c   -4.76
 E_band         3.46709443 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7677   9.0000             0.0021           -0.00004
 E_band         4.88933133 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978683769415822     
 <SCF>:   QEL    21.902784067625717     
 <SCF>:   QEL    22.996400189785934     
 <SCF>:   QEL    24.076335640590710     
 <SCF>:   QEL    13.003426577676510     
 <SCF>:   QEL    21.926217852799365     
 <SCF>:   QEL    23.018150152707904     
 <SCF>:   QEL    24.098619717801210     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97868  -0.02132  -0.00000    1  -0.00401   0.00281
       2   721  22  21.90278  -0.09722   0.00000    1  -0.00401   0.00281
       3   721  23  22.99640  -0.00360  -0.00000    1  -0.00401   0.00281
       4   721  24  24.07634   0.07634   0.00000    1  -0.00401   0.00281
       5   721  13  13.00343   0.00343  -0.00000    2   0.00401  -0.00281
       6   721  22  21.92622  -0.07378  -0.00000    2   0.00401  -0.00281
       7   721  23  23.01815   0.01815   0.00000    2   0.00401  -0.00281
       8   721  24  24.09862   0.09862   0.00000    2   0.00401  -0.00281

     total energy       -3090.29943234

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750712
 *******************************************************************************

     rms-error for type  1:  V =  4.6717D-04     B =  1.8630D-04
     rms-error for type  2:  V =  7.7038D-04     B =  8.7407D-04
     rms-error for type  3:  V =  3.8121D-04     B =  1.3061D-03
     rms-error for type  4:  V =  2.5373D-04     B =  2.1717D-04
     rms-error for type  5:  V =  4.4781D-04     B =  1.9209D-04
     rms-error for type  6:  V =  2.5079D-04     B =  6.2547D-04
     rms-error for type  7:  V =  5.7998D-04     B =  1.8024D-03
     rms-error for type  8:  V =  6.6939D-04     B =  5.5703D-04
     iter.  36     average:  V =  7.7038D-04     B =  1.8024D-03

     execution time for last iteration        11.231 sec


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


 *******************************************************************************
  36 ERR 0.770E-03 0.180E-02 EF  0.69818  0.00000 D  32.768 M   0.0021  -0.0000
     ETOT      -3090.29943234    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391633     2     2    core     -
          Al     1  13   2  s  1/2      -6.753883     2     4    core     -
          Al     1  13   2  p  1/2      -3.997011
          Al     1  13   2  p  3/2      -3.964681     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629032     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140317     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696091
          Ti     2  22   2  p  3/2     -31.273095     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376526     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692265
          Ti     2  22   3  p  3/2      -1.644129     6    18    core     -

          V      3  23   1  s  1/2    -392.036689     2     2    core     -
          V      3  23   2  s  1/2     -42.992462     2     4    core     -
          V      3  23   2  p  1/2     -36.116766
          V      3  23   2  p  3/2     -35.596477     6    10    core     -
          V      3  23   3  s  1/2      -3.938704     2    12    core     -
          V      3  23   3  p  1/2      -2.082298
          V      3  23   3  p  3/2      -2.020840     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206905     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052574     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740743
          Cr     4  24   2  p  3/2     -40.107155     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492212     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461794
          Cr     4  24   3  p  3/2      -2.385071     6    18    core     -

          Al     5  13   1  s  1/2    -109.404592     2     2    core     -
          Al     5  13   2  s  1/2      -6.763466     2     4    core     -
          Al     5  13   2  p  1/2      -4.006706
          Al     5  13   2  p  3/2      -3.974360     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642430     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154833     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710485
          Ti     6  22   2  p  3/2     -31.287494     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387501     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702331
          Ti     6  22   3  p  3/2      -1.654104     6    18    core     -

          V      7  23   1  s  1/2    -392.049667     2     2    core     -
          V      7  23   2  s  1/2     -43.005738     2     4    core     -
          V      7  23   2  p  1/2     -36.130003
          V      7  23   2  p  3/2     -35.609715     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092553
          V      7  23   3  p  3/2      -2.031022     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215454     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060598     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748811
          Cr     8  24   2  p  3/2     -40.115218     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499234     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468466
          Cr     8  24   3  p  3/2      -2.391697     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39163559      -345272.219    -0.997
   1   1s1/2  1/2  -1   2    -109.39163088       345272.225     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75388609       -23340.208    -1.000
   1   2s1/2  1/2  -1   2      -6.75388059        23340.207     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96468434        -3544.618    -1.000
   1   2p3/2 -1/2  -2   3      -3.96468216        -1181.739    -0.333
   1   2p1/2 -1/2   1   5      -3.99700956        -6006.231     0.333
   1   2p3/2  1/2  -2   2      -3.96467998         1181.339     0.333
   1   2p1/2  1/2   1   3      -3.99701174         6006.630    -0.333
   1   2p3/2  3/2  -2   2      -3.96467780         3544.618     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    -355.62903404     -1761354.731    -0.992
   2   1s1/2  1/2  -1   2    -355.62903083      1761354.754     0.992
                                                      0.023    -0.000

   2   2s1/2 -1/2  -1   8     -38.14037423      -154128.814    -0.999
   2   2s1/2  1/2  -1   3     -38.14026024       154129.425     0.999
                                                      0.611    -0.000

   2   2p3/2 -3/2  -2  10     -31.27314047       -25846.171    -0.998
   2   2p3/2 -1/2  -2   3     -31.27311000        -8616.967    -0.333
   2   2p1/2 -1/2   1   5     -31.69607594       -45066.164     0.332
   2   2p3/2  1/2  -2   3     -31.27307954         8613.849     0.333
   2   2p1/2  1/2   1   3     -31.69610583        45069.178    -0.332
   2   2p3/2  3/2  -2   2     -31.27304908        25846.274     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37669375       -21229.579    -1.000
   2   3s1/2  1/2  -1   3      -3.37635780        21229.494     1.000
                                                     -0.085     0.000

   2   3p3/2 -3/2  -2  14      -1.64429524        -2968.313    -1.000
   2   3p3/2 -1/2  -2   4      -1.64418375         -995.255    -0.327
   2   3p1/2 -1/2   1   5      -1.69221002        -5184.584     0.327
   2   3p3/2  1/2  -2   3      -1.64407278          983.729     0.339
   2   3p1/2  1/2   1   3      -1.69232114         5196.129    -0.339
   2   3p3/2  3/2  -2   3      -1.64396232         2968.292     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.545
                                      (S)             0.549
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000269

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03669072     -2023732.881    -0.991
   3   1s1/2  1/2  -1   2    -392.03668704      2023732.983     0.991
                                                      0.102    -0.000

   3   2s1/2 -1/2  -1   7     -42.99281150      -180155.383    -0.998
   3   2s1/2  1/2  -1   3     -42.99211248       180159.239     0.998
                                                      3.855    -0.000

   3   2p3/2 -3/2  -2   9     -35.59675187       -30275.606    -0.998
   3   2p3/2 -1/2  -2   3     -35.59656826       -10100.938    -0.332
   3   2p1/2 -1/2   1   5     -36.11667591       -53004.556     0.331
   3   2p3/2  1/2  -2   3     -35.59638478        10083.044     0.334
   3   2p1/2  1/2   1   3     -36.11685557        53021.790    -0.333
   3   2p3/2  3/2  -2   3     -35.59620142        30276.258     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93961261       -25394.102    -1.000
   3   3s1/2  1/2  -1   3      -3.93779508        25392.877     1.000
                                                     -1.224     0.000

   3   3p3/2 -3/2  -2  14      -2.02172950        -3600.718    -1.000
   3   3p3/2 -1/2  -2   4      -2.02112509        -1230.719    -0.307
   3   3p1/2 -1/2   1   5      -2.08201218        -6293.739     0.307
   3   3p3/2  1/2  -2   4      -2.02053249         1172.135     0.359
   3   3p1/2  1/2   1   4      -2.08260657         6352.602    -0.358
   3   3p3/2  3/2  -2   3      -2.01995102         3600.433     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.718
                                      (S)             2.733
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000522

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20691025     -2312159.236    -0.990
   4   1s1/2  1/2  -1   2    -430.20690055      2312159.443     0.990
                                                      0.207    -0.000

   4   2s1/2 -1/2  -1   7     -48.05316963      -209104.868    -0.998
   4   2s1/2  1/2  -1   3     -48.05197856       209111.487     0.998
                                                      6.619    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762194       -35185.770    -0.998
   4   2p3/2 -1/2  -2   3     -40.10731016       -11743.310    -0.331
   4   2p1/2 -1/2   1   5     -40.74059140       -61868.776     0.330
   4   2p3/2  1/2  -2   3     -40.10699868        11714.305     0.334
   4   2p1/2  1/2   1   3     -40.74089602        61896.647    -0.333
   4   2p3/2  3/2  -2   3     -40.10668750        35186.887     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49361207       -29943.607    -1.000
   4   3s1/2  1/2  -1   3      -4.49081220        29940.742     1.000
                                                     -2.865     0.000

   4   3p3/2 -3/2  -2  14      -2.38643271        -4285.376    -1.000
   4   3p3/2 -1/2  -2   4      -2.38550342        -1473.376    -0.301
   4   3p1/2 -1/2   1   5      -2.46136017        -7518.058     0.301
   4   3p3/2  1/2  -2   4      -2.38459644         1387.766     0.364
   4   3p1/2  1/2   1   4      -2.46227126         7604.311    -0.364
   4   3p3/2  3/2  -2   3      -2.38371025         4284.732     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.943
                                      (S)             3.961
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000317

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40458945      -345274.207    -0.997
   5   1s1/2  1/2  -1   2    -109.40459551       345274.214     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76346306       -23347.316    -1.000
   5   2s1/2  1/2  -1   2      -6.76346830        23347.324     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97435716        -3546.320    -1.000
   5   2p3/2 -1/2  -2   3      -3.97435909        -1181.929    -0.333
   5   2p1/2 -1/2   1   5      -4.00670730        -6009.463     0.333
   5   2p3/2  1/2  -2   3      -3.97436103         1182.284     0.333
   5   2p1/2  1/2   1   3      -4.00670536         6009.108    -0.333
   5   2p3/2  3/2  -2   2      -3.97436296         3546.321     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64243293     -1761353.836    -0.992
   6   1s1/2  1/2  -1   2    -355.64242740      1761353.868     0.992
                                                      0.032    -0.000

   6   2s1/2 -1/2  -1   8     -38.15484928      -154128.553    -0.999
   6   2s1/2  1/2  -1   2     -38.15481694       154128.705     0.999
                                                      0.153    -0.000

   6   2p3/2 -3/2  -2  10     -31.28750842       -25845.926    -0.998
   6   2p3/2 -1/2  -2   4     -31.28749909        -8615.791    -0.333
   6   2p1/2 -1/2   1   5     -31.71048020       -45066.697     0.332
   6   2p3/2  1/2  -2   3     -31.28748975         8614.835     0.333
   6   2p1/2  1/2   1   3     -31.71048941        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.28748041        25845.951     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38755198       -21248.872    -1.000
   6   3s1/2  1/2  -1   3      -3.38744906        21248.902     1.000
                                                      0.030    -0.000

   6   3p3/2 -3/2  -2  14      -1.65415775        -2972.742    -1.000
   6   3p3/2 -1/2  -2   4      -1.65412219         -992.765    -0.331
   6   3p1/2 -1/2   1   5      -1.70231371        -5196.158     0.331
   6   3p3/2  1/2  -2   3      -1.65408667          989.080     0.335
   6   3p1/2  1/2   1   3      -1.70234915         5199.827    -0.335
   6   3p3/2  3/2  -2   3      -1.65405121         2972.757     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.213
                                      (S)             0.214
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000158

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04966773     -2023733.103    -0.991
   7   1s1/2  1/2  -1   2    -392.04966588      2023733.155     0.991
                                                      0.052    -0.000

   7   2s1/2 -1/2  -1   7     -43.00587559      -180156.738    -0.998
   7   2s1/2  1/2  -1   3     -43.00559943       180158.271     0.998
                                                      1.533    -0.000

   7   2p3/2 -3/2  -2   9     -35.60982400       -30275.755    -0.998
   7   2p3/2 -1/2  -2   3     -35.60975138       -10095.503    -0.332
   7   2p1/2 -1/2   1   5     -36.12996737       -53009.683     0.331
   7   2p3/2  1/2  -2   3     -35.60967878        10088.424     0.333
   7   2p1/2  1/2   1   3     -36.13003845        53016.501    -0.332
   7   2p3/2  3/2  -2   3     -35.60960621        30276.013     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.94994713       -25408.558    -1.000
   7   3s1/2  1/2  -1   3      -3.94922595        25408.059     1.000
                                                     -0.499     0.000

   7   3p3/2 -3/2  -2  14      -2.03137542        -3604.225    -1.000
   7   3p3/2 -1/2  -2   4      -2.03113789        -1213.226    -0.323
   7   3p1/2 -1/2   1   5      -2.09243672        -6318.633     0.323
   7   3p3/2  1/2  -2   3      -2.03090220         1189.945     0.343
   7   3p1/2  1/2   1   3      -2.09267311         6342.021    -0.343
   7   3p3/2  3/2  -2   3      -2.03066829         3604.116     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.081
                                      (S)             1.086
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000215

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21544722     -2312161.098    -0.990
   8   1s1/2  1/2  -1   2    -430.21546074      2312160.647     0.990
                                                     -0.451     0.000

   8   2s1/2 -1/2  -1   7     -48.05919514      -209116.794    -0.998
   8   2s1/2  1/2  -1   3     -48.06200184       209101.167     0.998
                                                    -15.627     0.000

   8   2p3/2 -3/2  -2   9     -40.11411883       -35187.841    -0.998
   8   2p3/2 -1/2  -2   4     -40.11484996       -11694.896    -0.336
   8   2p1/2 -1/2   1   5     -40.74917064       -61915.686     0.335
   8   2p3/2  1/2  -2   3     -40.11558275        11763.133     0.330
   8   2p1/2  1/2   1   3     -40.74845408        61850.129    -0.329
   8   2p3/2  3/2  -2   3     -40.11631719        35185.202     0.998
                                                      0.040     0.000

   8   3s1/2 -1/2  -1  11      -4.49594257       -29946.700    -1.000
   8   3s1/2  1/2  -1   3      -4.50252487        29953.493     1.000
                                                      6.793    -0.000

   8   3p3/2 -3/2  -2  14      -2.38849928        -4286.381    -1.000
   8   3p3/2 -1/2  -2   4      -2.39051590        -1340.462    -0.404
   8   3p1/2 -1/2   1   5      -2.46965223        -7656.305     0.404
   8   3p3/2  1/2  -2   4      -2.39264146         1542.054     0.256
   8   3p1/2  1/2   1   4      -2.46751687         7453.176    -0.256
   8   3p3/2  3/2  -2   3      -2.39489574         4287.918     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.244
                                      (S)            -9.285
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000646


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318124100
                  INT       -0.0318124100     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000394992
                  INT       -0.0000394992     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003264
                  INT        0.0000003264     RAT   0.9999999998
 IT   2  charge   DNS       -0.0337447206
                  INT       -0.0337447206     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001511939
                  INT       -0.0001511939     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000261754
                  INT       -0.0000261754     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106586395
                  INT       -0.0106586395     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012091091
                  INT       -0.0012091091     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000340937
                  INT        0.0000340937     RAT   1.0000000000
 IT   4  charge   DNS        0.0087857114
                  INT        0.0087857114     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015091609
                  INT       -0.0015091609     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000101075
                  INT        0.0000101075     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323668967
                  INT       -0.0323668967     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000385165
                  INT       -0.0000385165     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000009525
                  INT       -0.0000009525     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455667125
                  INT       -0.0455667125     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002678629
                  INT       -0.0002678629     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000096986
                  INT        0.0000096986     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332379612
                  INT       -0.0332379612     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000405936
                  INT       -0.0000405936     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000068576
                  INT       -0.0000068576     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135050770
                  INT       -0.0135050770     RAT   1.0000000000
 IT   8  spin     DNS        0.0024555139
                  INT        0.0024555139     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000782963
                  INT       -0.0000782963     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002083337
 <SCF>:     TOTDOSEF    32.7654573724  TOTDOSEFX   32.7654573724

 <CHRDNS>:  TOTNOS       9.0002083337  DQ           0.0002083337
 <CHRDNS>:  TOTDOS      32.7654573724  TOTDOSX     32.7654573724


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00020833 els.
 E_F CORRECTION     -0.00000636
 NEW FERMI ENERGY    0.69817170


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0004  -0.0002  -0.00000  0.00000    -0.51 s      0.00
  p    1.7074   1.5373    0.0044  -0.0004   0.00020 -0.00000     0.00 ns     0.00
  d    1.6638   0.3310    0.0060   0.0003  -0.00069 -0.00001    -0.00 cor    0.00
  f    0.3821   0.0600    0.0014   0.0002  -0.00019  0.00000   -0.00
 sum   3.9181   2.9787    0.0122  -0.0001  -0.00068 -0.00001    -0.52 v+c   -0.51
 E_band         1.28516379 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624    0.0000  -0.0002  -0.00000  0.00000    -0.92 s      0.55
  p    2.7903   0.6737   -0.0061  -0.0003   0.00018 -0.00001    -0.01 ns    -0.00
  d   16.2745   2.6000   -0.1731  -0.0043   0.00939 -0.00010    -0.01 cor    0.54
  f    0.4018   0.0668    0.0014   0.0002  -0.00017  0.00000   -0.00
 sum  19.6712   3.9028   -0.1777  -0.0046   0.00939 -0.00011    -0.94 v+c   -0.40
 E_band         2.20317114 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0002  -0.0004  -0.00000  0.00000    -2.39 s      2.73
  p    2.6291   0.7385   -0.0029  -0.0008   0.00019 -0.00001    -0.00 ns    -0.01
  d   18.6069   3.5897   -0.1030  -0.0239   0.00303  0.00039     0.19 cor    2.72
  f    0.3864   0.0636    0.0014   0.0002  -0.00017  0.00000   -0.00
 sum  21.8221   4.9964   -0.1044  -0.0249   0.00305  0.00038    -2.21 v+c    0.51
 E_band         2.85269804 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367    0.0002  -0.0005  -0.00000  0.00000    -3.01 s      3.96
  p    2.5782   0.7775   -0.0019  -0.0009   0.00020 -0.00001     0.00 ns    -0.02
  d   18.6011   4.6016    0.0912  -0.0398  -0.01046  0.00039     0.31 cor    3.94
  f    0.3718   0.0607    0.0014   0.0002  -0.00017  0.00000   -0.00
 sum  21.7514   6.0764    0.0909  -0.0411  -0.01043  0.00038    -2.69 v+c    1.25
 E_band         3.49322843 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0439    0.0015   0.0002  -0.00000 -0.00000     0.65 s      0.01
  p    1.6596   1.5402    0.0052  -0.0001  -0.00007  0.00001     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0042  -0.0006   0.00038 -0.00001     0.01 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00004 -0.00000    0.00
 sum   4.2090   3.0034    0.0015  -0.0007   0.00035 -0.00000     0.66 v+c    0.67
 E_band         1.27272226 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0017  -0.0001  -0.00000  0.00000    -0.23 s      0.21
  p    2.4271   0.7100    0.0043  -0.0007  -0.00006  0.00001     0.01 ns    -0.00
  d   13.3560   2.5929    0.0999  -0.0014  -0.00324  0.00007     0.02 cor    0.21
  f    0.4032   0.0680   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum  16.4204   3.9262    0.1050  -0.0023  -0.00326  0.00008    -0.19 v+c    0.02
 E_band         2.17284675 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0017  -0.0001  -0.00000  0.00000    -0.64 s      1.09
  p    2.3115   0.7705    0.0052  -0.0008  -0.00007  0.00001     0.02 ns    -0.01
  d   17.8276   3.5863    0.1461  -0.0046  -0.00507  0.00008     0.04 cor    1.08
  f    0.3869   0.0649   -0.0009  -0.0002   0.00004 -0.00000    0.00
 sum  20.7600   5.0181    0.1522  -0.0058  -0.00511  0.00008    -0.59 v+c    0.49
 E_band         2.81790228 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0015   0.0009  -0.00000 -0.00000     5.57 s     -9.28
  p    2.2890   0.8041    0.0028   0.0009  -0.00003 -0.00000    -0.02 ns     0.04
  d   21.0728   4.6066    0.0300   0.0892   0.03531 -0.00107    -0.78 cor   -9.24
  f    0.3716   0.0620   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  23.9717   6.0987    0.0337   0.0909   0.03532 -0.00108     4.78 v+c   -4.47
 E_band         3.46710616 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7655   9.0000             0.0021           -0.00004
 E_band         4.88928217 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978673872294069     
 <SCF>:   QEL    21.902788303643749     
 <SCF>:   QEL    22.996371624002236     
 <SCF>:   QEL    24.076376013149499     
 <SCF>:   QEL    13.003422043766802     
 <SCF>:   QEL    21.926192275777282     
 <SCF>:   QEL    23.018112723408745     
 <SCF>:   QEL    24.098696188765484     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97867  -0.02133  -0.00000    1  -0.00401   0.00281
       2   721  22  21.90279  -0.09721   0.00000    1  -0.00401   0.00281
       3   721  23  22.99637  -0.00363   0.00000    1  -0.00401   0.00281
       4   721  24  24.07638   0.07638  -0.00000    1  -0.00401   0.00281
       5   721  13  13.00342   0.00342  -0.00000    2   0.00401  -0.00281
       6   721  22  21.92619  -0.07381  -0.00000    2   0.00401  -0.00281
       7   721  23  23.01811   0.01811   0.00000    2   0.00401  -0.00281
       8   721  24  24.09870   0.09870   0.00000    2   0.00401  -0.00281

     total energy       -3090.29943301

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750711
 *******************************************************************************

     rms-error for type  1:  V =  2.7810D-04     B =  1.2445D-04
     rms-error for type  2:  V =  5.9140D-04     B =  6.5271D-04
     rms-error for type  3:  V =  1.7734D-04     B =  1.0402D-03
     rms-error for type  4:  V =  4.1304D-04     B =  1.4346D-04
     rms-error for type  5:  V =  3.2268D-04     B =  1.4227D-04
     rms-error for type  6:  V =  4.6409D-04     B =  4.1572D-04
     rms-error for type  7:  V =  1.0980D-04     B =  1.4423D-03
     rms-error for type  8:  V =  4.0738D-04     B =  5.0646D-04
     iter.  37     average:  V =  5.9140D-04     B =  1.4423D-03

     execution time for last iteration        11.052 sec


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


 *******************************************************************************
  37 ERR 0.591E-03 0.144E-02 EF  0.69817 -0.00001 D  32.765 M   0.0021  -0.0000
     ETOT      -3090.29943301    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391599     2     2    core     -
          Al     1  13   2  s  1/2      -6.753902     2     4    core     -
          Al     1  13   2  p  1/2      -3.997026
          Al     1  13   2  p  3/2      -3.964696     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628991     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696031
          Ti     2  22   2  p  3/2     -31.273034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376507     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692250
          Ti     2  22   3  p  3/2      -1.644114     6    18    core     -

          V      3  23   1  s  1/2    -392.036780     2     2    core     -
          V      3  23   2  s  1/2     -42.992487     2     4    core     -
          V      3  23   2  p  1/2     -36.116798
          V      3  23   2  p  3/2     -35.596509     6    10    core     -
          V      3  23   3  s  1/2      -3.938705     2    12    core     -
          V      3  23   3  p  1/2      -2.082299
          V      3  23   3  p  3/2      -2.020841     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206985     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052563     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740742
          Cr     4  24   2  p  3/2     -40.107153     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492210     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461794
          Cr     4  24   3  p  3/2      -2.385071     6    18    core     -

          Al     5  13   1  s  1/2    -109.404595     2     2    core     -
          Al     5  13   2  s  1/2      -6.763508     2     4    core     -
          Al     5  13   2  p  1/2      -4.006745
          Al     5  13   2  p  3/2      -3.974399     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642393     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154791     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710443
          Ti     6  22   2  p  3/2     -31.287452     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387493     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.049714     2     2    core     -
          V      7  23   2  s  1/2     -43.005748     2     4    core     -
          V      7  23   2  p  1/2     -36.130017
          V      7  23   2  p  3/2     -35.609729     6    10    core     -
          V      7  23   3  s  1/2      -3.949589     2    12    core     -
          V      7  23   3  p  1/2      -2.092556
          V      7  23   3  p  3/2      -2.031024     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215460     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060548     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748766
          Cr     8  24   2  p  3/2     -40.115173     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499231     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468464
          Cr     8  24   3  p  3/2      -2.391697     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39160183      -345272.188    -0.997
   1   1s1/2  1/2  -1   2    -109.39159707       345272.191     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390507       -23340.183    -1.000
   1   2s1/2  1/2  -1   2      -6.75389971        23340.180     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96469937        -3544.610    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469730        -1181.727    -0.333
   1   2p1/2 -1/2   1   5      -3.99702471        -6006.227     0.333
   1   2p3/2  1/2  -2   2      -3.96469523         1181.347     0.333
   1   2p1/2  1/2   1   2      -3.99702679         6006.607    -0.333
   1   2p3/2  3/2  -2   2      -3.96469316         3544.610     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    -355.62899159     -1761354.780    -0.992
   2   1s1/2  1/2  -1   2    -355.62898949      1761354.794     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.14029794      -154128.890    -0.999
   2   2s1/2  1/2  -1   3     -38.14021353       154129.343     0.999
                                                      0.453    -0.000

   2   2p3/2 -3/2  -2  10     -31.27306817       -25846.187    -0.998
   2   2p3/2 -1/2  -2   3     -31.27304567        -8616.560    -0.333
   2   2p1/2 -1/2   1   5     -31.69601956       -45066.564     0.332
   2   2p3/2  1/2  -2   3     -31.27302317         8614.257     0.333
   2   2p1/2  1/2   1   3     -31.69604163        45068.789    -0.332
   2   2p3/2  3/2  -2   2     -31.27300068        25846.264     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37663032       -21229.446    -1.000
   2   3s1/2  1/2  -1   3      -3.37638381        21229.371     1.000
                                                     -0.075     0.000

   2   3p3/2 -3/2  -2  14      -1.64423566        -2968.286    -1.000
   2   3p3/2 -1/2  -2   4      -1.64415425         -993.671    -0.329
   2   3p1/2 -1/2   1   5      -1.69220944        -5186.115     0.329
   2   3p3/2  1/2  -2   3      -1.64407310          985.242     0.338
   2   3p1/2  1/2   1   3      -1.69229071         5194.561    -0.338
   2   3p3/2  3/2  -2   3      -1.64399223         2968.266     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.388
                                      (S)             0.391
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000181

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03678104     -2023732.991    -0.991
   3   1s1/2  1/2  -1   2    -392.03677816      2023733.076     0.991
                                                      0.084    -0.000

   3   2s1/2 -1/2  -1   7     -42.99278828      -180155.765    -0.998
   3   2s1/2  1/2  -1   3     -42.99218645       180159.084     0.998
                                                      3.319    -0.000

   3   2p3/2 -3/2  -2   9     -35.59674581       -30275.678    -0.998
   3   2p3/2 -1/2  -2   3     -35.59658779       -10099.697    -0.332
   3   2p1/2 -1/2   1   5     -36.11672121       -53005.808     0.331
   3   2p3/2  1/2  -2   3     -35.59642988        10084.296     0.334
   3   2p1/2  1/2   1   3     -36.11687583        53020.640    -0.333
   3   2p3/2  3/2  -2   3     -35.59627205        30276.240     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93948690       -25394.031    -1.000
   3   3s1/2  1/2  -1   3      -3.93792333        25392.974     1.000
                                                     -1.057     0.000

   3   3p3/2 -3/2  -2  14      -2.02160620        -3600.702    -1.000
   3   3p3/2 -1/2  -2   4      -2.02108781        -1226.296    -0.311
   3   3p1/2 -1/2   1   5      -2.08205200        -6298.187     0.311
   3   3p3/2  1/2  -2   4      -2.02057811         1175.917     0.355
   3   3p1/2  1/2   1   4      -2.08256326         6348.808    -0.355
   3   3p3/2  3/2  -2   3      -2.02007668         3600.455     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.334
                                      (S)             2.346
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000443

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20698978     -2312159.383    -0.990
   4   1s1/2  1/2  -1   2    -430.20697989      2312159.609     0.990
                                                      0.226    -0.000

   4   2s1/2 -1/2  -1   7     -48.05322745      -209104.611    -0.998
   4   2s1/2  1/2  -1   3     -48.05189947       209111.997     0.998
                                                      7.386    -0.000

   4   2p3/2 -3/2  -2   9     -40.10767371       -35185.740    -0.998
   4   2p3/2 -1/2  -2   3     -40.10732619       -11744.990    -0.331
   4   2p1/2 -1/2   1   5     -40.74057302       -61867.234     0.330
   4   2p3/2  1/2  -2   3     -40.10697904        11712.664     0.334
   4   2p1/2  1/2   1   3     -40.74091251        61898.295    -0.333
   4   2p3/2  3/2  -2   3     -40.10663226        35186.987     0.998
                                                     -0.019    -0.000

   4   3s1/2 -1/2  -1  11      -4.49376870       -29943.713    -1.000
   4   3s1/2  1/2  -1   3      -4.49065167        29940.475     1.000
                                                     -3.238     0.000

   4   3p3/2 -3/2  -2  14      -2.38658566        -4285.404    -1.000
   4   3p3/2 -1/2  -2   4      -2.38554894        -1478.726    -0.297
   4   3p1/2 -1/2   1   5      -2.46131343        -7512.636     0.297
   4   3p3/2  1/2  -2   4      -2.38453996         1383.462     0.368
   4   3p1/2  1/2   1   4      -2.46232706         7608.628    -0.367
   4   3p3/2  3/2  -2   3      -2.38355661         4284.675     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.355
                                      (S)             4.375
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000346

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40459190      -345274.183    -0.997
   5   1s1/2  1/2  -1   2    -109.40459802       345274.187     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76350494       -23347.312    -1.000
   5   2s1/2  1/2  -1   2      -6.76351043        23347.319     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97439587        -3546.317    -1.000
   5   2p3/2 -1/2  -2   3      -3.97439794        -1181.916    -0.333
   5   2p1/2 -1/2   1   5      -4.00674625        -6009.471     0.333
   5   2p3/2  1/2  -2   3      -3.97440001         1182.296     0.333
   5   2p1/2  1/2   1   3      -4.00674418         6009.090    -0.333
   5   2p3/2  3/2  -2   2      -3.97440209         3546.318     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64239514     -1761353.860    -0.992
   6   1s1/2  1/2  -1   2    -355.64239001      1761353.886     0.992
                                                      0.026    -0.000

   6   2s1/2 -1/2  -1   8     -38.15479338      -154128.608    -0.999
   6   2s1/2  1/2  -1   2     -38.15478902       154128.607     0.999
                                                     -0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28745501       -25845.937    -0.998
   6   2p3/2 -1/2  -2   3     -31.28745312        -8615.410    -0.333
   6   2p1/2 -1/2   1   5     -31.71044156       -45067.060     0.332
   6   2p3/2  1/2  -2   3     -31.28745122         8615.215     0.333
   6   2p1/2  1/2   1   3     -31.71044347        45067.256    -0.332
   6   2p3/2  3/2  -2   2     -31.28744932        25845.936     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38750230       -21248.789    -1.000
   6   3s1/2  1/2  -1   3      -3.38748343        21248.835     1.000
                                                      0.046    -0.000

   6   3p3/2 -3/2  -2  14      -1.65411014        -2972.726    -1.000
   6   3p3/2 -1/2  -2   3      -1.65410254         -991.306    -0.333
   6   3p1/2 -1/2   1   5      -1.70232163        -5197.588     0.333
   6   3p3/2  1/2  -2   3      -1.65409493          990.518     0.334
   6   3p1/2  1/2   1   3      -1.70232914         5198.357    -0.333
   6   3p3/2  3/2  -2   3      -1.65408733         2972.744     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04971501     -2023733.178    -0.991
   7   1s1/2  1/2  -1   2    -392.04971337      2023733.207     0.991
                                                      0.029    -0.000

   7   2s1/2 -1/2  -1   7     -43.00580589      -180157.238    -0.998
   7   2s1/2  1/2  -1   3     -43.00568935       180157.885     0.998
                                                      0.647    -0.000

   7   2p3/2 -3/2  -2   9     -35.60977506       -30275.844    -0.998
   7   2p3/2 -1/2  -2   3     -35.60974428       -10093.467    -0.333
   7   2p1/2 -1/2   1   5     -36.13000191       -53011.673     0.332
   7   2p3/2  1/2  -2   3     -35.60971351        10090.466     0.333
   7   2p1/2  1/2   1   3     -36.13003204        53014.564    -0.332
   7   2p3/2  3/2  -2   2     -35.60968275        30275.953     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94974260       -25408.420    -1.000
   7   3s1/2  1/2  -1   3      -3.94943612        25408.211     1.000
                                                     -0.209     0.000

   7   3p3/2 -3/2  -2  14      -2.03117501        -3604.194    -1.000
   7   3p3/2 -1/2  -2   4      -2.03107418        -1206.389    -0.329
   7   3p1/2 -1/2   1   5      -2.09250551        -6325.508     0.329
   7   3p3/2  1/2  -2   3      -2.03097369         1196.464     0.338
   7   3p1/2  1/2   1   3      -2.09260627         6335.474    -0.337
   7   3p3/2  3/2  -2   3      -2.03087352         3604.152     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.465
                                      (S)             0.467
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000105

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21545365     -2312161.197    -0.990
   8   1s1/2  1/2  -1   2    -430.21546647      2312160.773     0.990
                                                     -0.424     0.000

   8   2s1/2 -1/2  -1   7     -48.05923173      -209116.352    -0.998
   8   2s1/2  1/2  -1   3     -48.06186518       209101.692     0.998
                                                    -14.660     0.000

   8   2p3/2 -3/2  -2   9     -40.11414120       -35187.776    -0.998
   8   2p3/2 -1/2  -2   4     -40.11482732       -11696.986    -0.335
   8   2p1/2 -1/2   1   5     -40.74910326       -61913.714     0.334
   8   2p3/2  1/2  -2   3     -40.11551490        11761.013     0.330
   8   2p1/2  1/2   1   3     -40.74843090        61852.201    -0.329
   8   2p3/2  3/2  -2   3     -40.11620394        35185.300     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49614094       -29946.788    -1.000
   8   3s1/2  1/2  -1   3      -4.50232028        29953.127     1.000
                                                      6.340    -0.000

   8   3p3/2 -3/2  -2  14      -2.38869372        -4286.407    -1.000
   8   3p3/2 -1/2  -2   4      -2.39059371        -1345.197    -0.400
   8   3p1/2 -1/2   1   5      -2.46957216        -7651.464     0.400
   8   3p3/2  1/2  -2   4      -2.39259029         1534.423     0.261
   8   3p1/2  1/2   1   4      -2.46756644         7460.805    -0.261
   8   3p3/2  3/2  -2   3      -2.39469984         4287.841     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -8.706
                                      (S)            -8.744
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000610


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318116030
                  INT       -0.0318116030     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000373005
                  INT       -0.0000373005     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000005068
                  INT        0.0000005068     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337477786
                  INT       -0.0337477786     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000921941
                  INT       -0.0000921941     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000266251
                  INT       -0.0000266251     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106599731
                  INT       -0.0106599731     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011178795
                  INT       -0.0011178795     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000313032
                  INT        0.0000313032     RAT   1.0000000000
 IT   4  charge   DNS        0.0087866365
                  INT        0.0087866365     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015403483
                  INT       -0.0015403483     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000084943
                  INT        0.0000084943     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323664088
                  INT       -0.0323664088     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000346567
                  INT       -0.0000346567     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000006373
                  INT       -0.0000006373     RAT   1.0000000001
 IT   6  charge   DNS       -0.0455680609
                  INT       -0.0455680609     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002359014
                  INT       -0.0002359014     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000100572
                  INT        0.0000100572     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332375163
                  INT       -0.0332375163     RAT   1.0000000000
 IT   7  spin     DNS        0.0000696225
                  INT        0.0000696225     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000117709
                  INT       -0.0000117709     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135032228
                  INT       -0.0135032228     RAT   1.0000000000
 IT   8  spin     DNS        0.0023549478
                  INT        0.0023549478     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000756078
                  INT       -0.0000756078     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999817658
 <SCF>:     TOTDOSEF    32.7675093597  TOTDOSEFX   32.7675093597

 <CHRDNS>:  TOTNOS       8.9999817658  DQ          -0.0000182342
 <CHRDNS>:  TOTDOS      32.7675093597  TOTDOSX     32.7675093597


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001823 els.
 E_F CORRECTION      0.00000056
 NEW FERMI ENERGY    0.69817226


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0003  -0.0002  -0.00000  0.00000    -0.56 s      0.00
  p    1.7076   1.5373    0.0035  -0.0003   0.00019 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0061   0.0003  -0.00065 -0.00001    -0.00 cor    0.00
  f    0.3821   0.0600    0.0015   0.0002  -0.00017  0.00000   -0.00
 sum   3.9184   2.9787    0.0113  -0.0000  -0.00062 -0.00001    -0.56 v+c   -0.56
 E_band         1.28516322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0001  -0.0001   0.00000  0.00000    -0.77 s      0.39
  p    2.7906   0.6737   -0.0063  -0.0002   0.00015 -0.00001    -0.01 ns    -0.00
  d   16.2746   2.5999   -0.1742  -0.0033   0.00887 -0.00011    -0.01 cor    0.39
  f    0.4018   0.0668    0.0015   0.0002  -0.00015  0.00000   -0.00
 sum  19.6717   3.9028   -0.1791  -0.0034   0.00886 -0.00012    -0.80 v+c   -0.41
 E_band         2.20316687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047    0.0000  -0.0004   0.00000  0.00000    -2.11 s      2.35
  p    2.6294   0.7385   -0.0035  -0.0006   0.00017 -0.00001    -0.00 ns    -0.01
  d   18.6086   3.5896   -0.1158  -0.0212   0.00327  0.00034     0.17 cor    2.33
  f    0.3864   0.0636    0.0014   0.0002  -0.00015  0.00000   -0.00
 sum  21.8241   4.9963   -0.1179  -0.0220   0.00329  0.00033    -1.95 v+c    0.38
 E_band         2.85269008 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367    0.0001  -0.0006   0.00000  0.00000    -3.23 s      4.37
  p    2.5785   0.7775   -0.0023  -0.0008   0.00017 -0.00001     0.00 ns    -0.02
  d   18.6014   4.6016    0.0976  -0.0433  -0.01243  0.00042     0.34 cor    4.36
  f    0.3718   0.0607    0.0014   0.0002  -0.00015  0.00000   -0.00
 sum  21.7520   6.0764    0.0967  -0.0445  -0.01241  0.00042    -2.89 v+c    1.46
 E_band         3.49323004 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0439    0.0014   0.0002  -0.00000 -0.00000     0.62 s      0.01
  p    1.6598   1.5402    0.0044  -0.0000  -0.00008  0.00001     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0039  -0.0006   0.00042 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum   4.2092   3.0034    0.0009  -0.0007   0.00039  0.00000     0.63 v+c    0.65
 E_band         1.27272690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0016  -0.0000  -0.00000  0.00000    -0.10 s      0.07
  p    2.4274   0.7100    0.0040  -0.0005  -0.00007  0.00001     0.01 ns    -0.00
  d   13.3565   2.5929    0.0997  -0.0006  -0.00362  0.00007     0.02 cor    0.07
  f    0.4032   0.0680   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  16.4211   3.9262    0.1045  -0.0014  -0.00365  0.00007    -0.07 v+c    0.00
 E_band         2.17284805 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0016  -0.0001  -0.00000  0.00000    -0.23 s      0.47
  p    2.3118   0.7705    0.0046  -0.0006  -0.00009  0.00001     0.01 ns    -0.00
  d   17.8288   3.5863    0.1454  -0.0003  -0.00485 -0.00000     0.00 cor    0.46
  f    0.3869   0.0649   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  20.7615   5.0181    0.1507  -0.0012  -0.00489  0.00000    -0.21 v+c    0.25
 E_band         2.81789817 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0014   0.0009  -0.00000 -0.00000     5.28 s     -8.74
  p    2.2893   0.8041    0.0025   0.0009  -0.00005 -0.00000    -0.02 ns     0.04
  d   21.0748   4.6066    0.0299   0.0843   0.03266 -0.00101    -0.74 cor   -8.71
  f    0.3716   0.0620   -0.0007  -0.0002   0.00005 -0.00000    0.00
 sum  23.9741   6.0987    0.0331   0.0859   0.03266 -0.00102     4.53 v+c   -4.18
 E_band         3.46713391 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7675   9.0000             0.0025           -0.00006
 E_band         4.88928654 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978662660331672     
 <SCF>:   QEL    21.902789200714132     
 <SCF>:   QEL    22.996347126977916     
 <SCF>:   QEL    24.076392381311763     
 <SCF>:   QEL    13.003431070968556     
 <SCF>:   QEL    21.926197007824982     
 <SCF>:   QEL    23.018089819365287     
 <SCF>:   QEL    24.098731152788638     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00402   0.00281
       2   721  22  21.90279  -0.09721  -0.00000    1  -0.00402   0.00281
       3   721  23  22.99635  -0.00365  -0.00000    1  -0.00402   0.00281
       4   721  24  24.07639   0.07639   0.00000    1  -0.00402   0.00281
       5   721  13  13.00343   0.00343  -0.00000    2   0.00402  -0.00281
       6   721  22  21.92620  -0.07380   0.00000    2   0.00402  -0.00281
       7   721  23  23.01809   0.01809   0.00000    2   0.00402  -0.00281
       8   721  24  24.09873   0.09873  -0.00000    2   0.00402  -0.00281

     total energy       -3090.29943328

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750712
 *******************************************************************************

     rms-error for type  1:  V =  1.9763D-04     B =  6.1735D-05
     rms-error for type  2:  V =  3.3595D-04     B =  3.7932D-04
     rms-error for type  3:  V =  3.7286D-04     B =  7.0569D-04
     rms-error for type  4:  V =  6.8030D-04     B =  7.2147D-05
     rms-error for type  5:  V =  3.0553D-04     B =  8.6767D-05
     rms-error for type  6:  V =  3.7626D-04     B =  1.6451D-04
     rms-error for type  7:  V =  3.5310D-04     B =  9.8944D-04
     rms-error for type  8:  V =  8.2220D-04     B =  5.0171D-04
     iter.  38     average:  V =  8.2220D-04     B =  9.8944D-04

     execution time for last iteration        11.039 sec


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


 *******************************************************************************
  38 ERR 0.822E-03 0.989E-03 EF  0.69817  0.00000 D  32.768 M   0.0025  -0.0001
     ETOT      -3090.29943328    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391588     2     2    core     -
          Al     1  13   2  s  1/2      -6.753900     2     4    core     -
          Al     1  13   2  p  1/2      -3.997023
          Al     1  13   2  p  3/2      -3.964693     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628979     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140231     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696007
          Ti     2  22   2  p  3/2     -31.273011     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692242
          Ti     2  22   3  p  3/2      -1.644106     6    18    core     -

          V      3  23   1  s  1/2    -392.036819     2     2    core     -
          V      3  23   2  s  1/2     -42.992496     2     4    core     -
          V      3  23   2  p  1/2     -36.116811
          V      3  23   2  p  3/2     -35.596521     6    10    core     -
          V      3  23   3  s  1/2      -3.938703     2    12    core     -
          V      3  23   3  p  1/2      -2.082297
          V      3  23   3  p  3/2      -2.020840     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207081     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052601     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740787
          Cr     4  24   2  p  3/2     -40.107197     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492212     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461795
          Cr     4  24   3  p  3/2      -2.385072     6    18    core     -

          Al     5  13   1  s  1/2    -109.404597     2     2    core     -
          Al     5  13   2  s  1/2      -6.763514     2     4    core     -
          Al     5  13   2  p  1/2      -4.006751
          Al     5  13   2  p  3/2      -3.974405     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642385     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154775     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710427
          Ti     6  22   2  p  3/2     -31.287436     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387487     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702321
          Ti     6  22   3  p  3/2      -1.654094     6    18    core     -

          V      7  23   1  s  1/2    -392.049742     2     2    core     -
          V      7  23   2  s  1/2     -43.005753     2     4    core     -
          V      7  23   2  p  1/2     -36.130025
          V      7  23   2  p  3/2     -35.609737     6    10    core     -
          V      7  23   3  s  1/2      -3.949588     2    12    core     -
          V      7  23   3  p  1/2      -2.092554
          V      7  23   3  p  3/2      -2.031023     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215534     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060575     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748798
          Cr     8  24   2  p  3/2     -40.115204     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499233     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468466
          Cr     8  24   3  p  3/2      -2.391699     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39159075      -345272.183    -0.997
   1   1s1/2  1/2  -1   2    -109.39158615       345272.185     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390267       -23340.178    -1.000
   1   2s1/2  1/2  -1   2      -6.75389758        23340.175     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96469634        -3544.608    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469439        -1181.715    -0.333
   1   2p1/2 -1/2   1   5      -3.99702192        -6006.236     0.333
   1   2p3/2  1/2  -2   4      -3.96469245         1181.358     0.333
   1   2p1/2  1/2   1   2      -3.99702386         6006.593    -0.333
   1   2p3/2  3/2  -2   2      -3.96469050         3544.608     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    -355.62897975     -1761354.804    -0.992
   2   1s1/2  1/2  -1   2    -355.62897806      1761354.814     0.992
                                                      0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.14026823      -154128.927    -0.999
   2   2s1/2  1/2  -1   3     -38.14019441       154129.324     0.999
                                                      0.397    -0.000

   2   2p3/2 -3/2  -2  10     -31.27304054       -25846.195    -0.998
   2   2p3/2 -1/2  -2   3     -31.27302088        -8616.416    -0.333
   2   2p1/2 -1/2   1   5     -31.69599766       -45066.711     0.332
   2   2p3/2  1/2  -2   3     -31.27300123         8614.404     0.333
   2   2p1/2  1/2   1   3     -31.69601694        45068.654    -0.332
   2   2p3/2  3/2  -2   2     -31.27298159        25846.262     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37660453       -21229.388    -1.000
   2   3s1/2  1/2  -1   3      -3.37638995        21229.316     1.000
                                                     -0.072     0.000

   2   3p3/2 -3/2  -2  14      -1.64421176        -2968.274    -1.000
   2   3p3/2 -1/2  -2   4      -1.64414105         -993.106    -0.329
   2   3p1/2 -1/2   1   5      -1.69220656        -5186.655     0.329
   2   3p3/2  1/2  -2   3      -1.64407056          985.783     0.337
   2   3p1/2  1/2   1   3      -1.69227718         5193.995    -0.337
   2   3p3/2  3/2  -2   3      -1.64400027         2968.255     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.333
                                      (S)             0.335
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000151

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03681997     -2023733.039    -0.991
   3   1s1/2  1/2  -1   2    -392.03681742      2023733.117     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.99278005      -180155.913    -0.998
   3   2s1/2  1/2  -1   3     -42.99221250       180159.043     0.998
                                                      3.130    -0.000

   3   2p3/2 -3/2  -2   9     -35.59674446       -30275.707    -0.998
   3   2p3/2 -1/2  -2   3     -35.59659548       -10099.260    -0.332
   3   2p1/2 -1/2   1   5     -36.11673805       -53006.255     0.331
   3   2p3/2  1/2  -2   3     -35.59644658        10084.739     0.333
   3   2p1/2  1/2   1   3     -36.11688384        53020.240    -0.333
   3   2p3/2  3/2  -2   3     -35.59629777        30276.237     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93943996       -25393.998    -1.000
   3   3s1/2  1/2  -1   3      -3.93796595        25393.000     1.000
                                                     -0.998     0.000

   3   3p3/2 -3/2  -2  14      -2.02156051        -3600.695    -1.000
   3   3p3/2 -1/2  -2   4      -2.02107235        -1224.747    -0.312
   3   3p1/2 -1/2   1   5      -2.08206392        -6299.741     0.312
   3   3p3/2  1/2  -2   3      -2.02059189         1177.261     0.354
   3   3p1/2  1/2   1   3      -2.08254585         6347.456    -0.354
   3   3p3/2  3/2  -2   3      -2.02011879         3600.461     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.198
                                      (S)             2.210
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000415

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20708627     -2312159.466    -0.990
   4   1s1/2  1/2  -1   2    -430.20707633      2312159.702     0.990
                                                      0.236    -0.000

   4   2s1/2 -1/2  -1   7     -48.05329828      -209104.544    -0.998
   4   2s1/2  1/2  -1   3     -48.05190392       209112.302     0.998
                                                      7.758    -0.000

   4   2p3/2 -3/2  -2   9     -40.10774399       -35185.736    -0.998
   4   2p3/2 -1/2  -2   3     -40.10737914       -11745.808    -0.331
   4   2p1/2 -1/2   1   5     -40.74060951       -61866.505     0.330
   4   2p3/2  1/2  -2   3     -40.10701470        11711.872     0.334
   4   2p1/2  1/2   1   3     -40.74096590        61899.112    -0.333
   4   2p3/2  3/2  -2   3     -40.10665068        35187.045     0.998
                                                     -0.020    -0.000

   4   3s1/2 -1/2  -1  11      -4.49384754       -29943.845    -1.000
   4   3s1/2  1/2  -1   3      -4.49057632        29940.431     1.000
                                                     -3.414     0.000

   4   3p3/2 -3/2  -2  14      -2.38666151        -4285.433    -1.000
   4   3p3/2 -1/2  -2   4      -2.38557230        -1481.357    -0.296
   4   3p1/2 -1/2   1   5      -2.46129258        -7510.004     0.295
   4   3p3/2  1/2  -2   4      -2.38451369         1381.392     0.369
   4   3p1/2  1/2   1   4      -2.46235610         7610.737    -0.369
   4   3p3/2  3/2  -2   3      -2.38348322         4284.664     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.560
                                      (S)             4.580
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000360

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40459336      -345274.180    -0.997
   5   1s1/2  1/2  -1   2    -109.40459970       345274.184     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76351078       -23347.314    -1.000
   5   2s1/2  1/2  -1   2      -6.76351659        23347.321     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97440132        -3546.317    -1.000
   5   2p3/2 -1/2  -2   3      -3.97440353        -1181.903    -0.333
   5   2p1/2 -1/2   1   5      -4.00675199        -6009.484     0.333
   5   2p3/2  1/2  -2   3      -3.97440575         1182.309     0.333
   5   2p1/2  1/2   1   3      -4.00674977         6009.077    -0.333
   5   2p3/2  3/2  -2   2      -3.97440796         3546.318     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    -355.64238702     -1761353.877    -0.992
   6   1s1/2  1/2  -1   2    -355.64238205      1761353.901     0.992
                                                      0.024    -0.000

   6   2s1/2 -1/2  -1   8     -38.15477168      -154128.640    -0.999
   6   2s1/2  1/2  -1   2     -38.15477757       154128.583     0.999
                                                     -0.057     0.000

   6   2p3/2 -3/2  -2  10     -31.28743501       -25845.944    -0.998
   6   2p3/2 -1/2  -2   3     -31.28743584        -8615.271    -0.333
   6   2p1/2 -1/2   1   5     -31.71042703       -45067.199     0.332
   6   2p3/2  1/2  -2   6     -31.28743667         8615.355     0.333
   6   2p1/2  1/2   1   3     -31.71042626        45067.125    -0.332
   6   2p3/2  3/2  -2   2     -31.28743750        25845.933     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748127       -21248.749    -1.000
   6   3s1/2  1/2  -1   3      -3.38749312        21248.801     1.000
                                                      0.052    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409035        -2972.718    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409294         -990.774    -0.333
   6   3p1/2 -1/2   1   5      -1.70232210        -5198.105     0.333
   6   3p3/2  1/2  -2   3      -1.65409553          991.045     0.333
   6   3p1/2  1/2   1   3      -1.70231940         5197.814    -0.333
   6   3p3/2  3/2  -2   3      -1.65409812         2972.737     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04974240     -2023733.215    -0.991
   7   1s1/2  1/2  -1   2    -392.04974088      2023733.236     0.991
                                                      0.021    -0.000

   7   2s1/2 -1/2  -1   7     -43.00578304      -180157.433    -0.998
   7   2s1/2  1/2  -1   2     -43.00572357       180157.764     0.998
                                                      0.331    -0.000

   7   2p3/2 -3/2  -2   9     -35.60976063       -30275.880    -0.998
   7   2p3/2 -1/2  -2   4     -35.60974482       -10092.740    -0.333
   7   2p1/2 -1/2   1   5     -36.13001741       -53012.392     0.332
   7   2p3/2  1/2  -2   3     -35.60972901        10091.198     0.333
   7   2p1/2  1/2   1   3     -36.13003290        53013.878    -0.332
   7   2p3/2  3/2  -2   2     -35.60971320        30275.935     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94966716       -25408.368    -1.000
   7   3s1/2  1/2  -1   3      -3.94950893        25408.262     1.000
                                                     -0.106     0.000

   7   3p3/2 -3/2  -2  14      -2.03110135        -3604.182    -1.000
   7   3p3/2 -1/2  -2   4      -2.03104911        -1203.976    -0.331
   7   3p1/2 -1/2   1   5      -2.09252837        -6327.933     0.331
   7   3p3/2  1/2  -2   3      -2.03099696         1198.826     0.335
   7   3p1/2  1/2   1   3      -2.09258064         6333.101    -0.335
   7   3p3/2  3/2  -2   3      -2.03094490         3604.164     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:  0.00000066

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21552767     -2312161.264    -0.990
   8   1s1/2  1/2  -1   2    -430.21554027      2312160.852     0.990
                                                     -0.412     0.000

   8   2s1/2 -1/2  -1   7     -48.05929622      -209116.230    -0.998
   8   2s1/2  1/2  -1   3     -48.06185338       209101.996     0.998
                                                    -14.234     0.000

   8   2p3/2 -3/2  -2   9     -40.11420268       -35187.761    -0.998
   8   2p3/2 -1/2  -2   3     -40.11486899       -11697.911    -0.335
   8   2p1/2 -1/2   1   5     -40.74912551       -61912.870     0.334
   8   2p3/2  1/2  -2   3     -40.11553667        11760.084     0.330
   8   2p1/2  1/2   1   3     -40.74847261        61853.137    -0.329
   8   2p3/2  3/2  -2   3     -40.11620572        35185.357     0.998
                                                      0.036     0.000

   8   3s1/2 -1/2  -1  11      -4.49623198       -29946.914    -1.000
   8   3s1/2  1/2  -1   3      -4.50223365        29953.056     1.000
                                                      6.142    -0.000

   8   3p3/2 -3/2  -2  14      -2.38878166        -4286.435    -1.000
   8   3p3/2 -1/2  -2   4      -2.39062995        -1347.318    -0.398
   8   3p1/2 -1/2   1   5      -2.46953958        -7649.333     0.398
   8   3p3/2  1/2  -2   4      -2.39256958         1531.092     0.263
   8   3p1/2  1/2   1   4      -2.46759109         7464.170    -0.263
   8   3p3/2  3/2  -2   3      -2.39461558         4287.824     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -8.466
                                      (S)            -8.503
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000594


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318115608
                  INT       -0.0318115608     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000358865
                  INT       -0.0000358865     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000005590
                  INT        0.0000005590     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337465932
                  INT       -0.0337465932     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000708436
                  INT       -0.0000708436     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000264354
                  INT       -0.0000264354     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106591297
                  INT       -0.0106591297     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010831589
                  INT       -0.0010831589     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000305388
                  INT        0.0000305388     RAT   1.0000000000
 IT   4  charge   DNS        0.0087864624
                  INT        0.0087864624     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015534376
                  INT       -0.0015534376     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000078756
                  INT        0.0000078756     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323663279
                  INT       -0.0323663279     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000328899
                  INT       -0.0000328899     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005187
                  INT       -0.0000005187     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455679600
                  INT       -0.0455679600     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002222177
                  INT       -0.0002222177     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000103994
                  INT        0.0000103994     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332372117
                  INT       -0.0332372117     RAT   1.0000000000
 IT   7  spin     DNS        0.0001143322
                  INT        0.0001143322     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000134066
                  INT       -0.0000134066     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135032411
                  INT       -0.0135032411     RAT   1.0000000000
 IT   8  spin     DNS        0.0023170817
                  INT        0.0023170817     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000743111
                  INT       -0.0000743111     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999620907
 <SCF>:     TOTDOSEF    32.7676573678  TOTDOSEFX   32.7676573678

 <CHRDNS>:  TOTNOS       8.9999620907  DQ          -0.0000379093
 <CHRDNS>:  TOTDOS      32.7676573678  TOTDOSX     32.7676573678


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003791 els.
 E_F CORRECTION      0.00000116
 NEW FERMI ENERGY    0.69817341


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0002  -0.0002  -0.00000  0.00000    -0.57 s     -0.00
  p    1.7076   1.5373    0.0033  -0.0003   0.00019 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0061   0.0003  -0.00062 -0.00001    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0015   0.0002  -0.00016  0.00000   -0.00
 sum   3.9184   2.9787    0.0111   0.0000  -0.00060 -0.00001    -0.57 v+c   -0.57
 E_band         1.28516598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0001  -0.0001   0.00000  0.00000    -0.70 s      0.34
  p    2.7906   0.6737   -0.0062  -0.0001   0.00014 -0.00001    -0.01 ns    -0.00
  d   16.2744   2.5999   -0.1740  -0.0030   0.00866 -0.00011    -0.02 cor    0.33
  f    0.4018   0.0668    0.0015   0.0002  -0.00014  0.00000   -0.00
 sum  19.6714   3.9028   -0.1789  -0.0030   0.00865 -0.00012    -0.74 v+c   -0.40
 E_band         2.20317510 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047   -0.0000  -0.0004   0.00000  0.00000    -2.00 s      2.21
  p    2.6294   0.7385   -0.0035  -0.0005   0.00015 -0.00001    -0.00 ns    -0.01
  d   18.6085   3.5896   -0.1198  -0.0202   0.00330  0.00032     0.16 cor    2.20
  f    0.3864   0.0636    0.0014   0.0002  -0.00014  0.00000   -0.00
 sum  21.8241   4.9964   -0.1219  -0.0209   0.00331  0.00032    -1.85 v+c    0.35
 E_band         2.85269950 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367    0.0000  -0.0006   0.00000  0.00000    -3.33 s      4.58
  p    2.5785   0.7775   -0.0022  -0.0008   0.00016 -0.00001     0.00 ns    -0.02
  d   18.6013   4.6015    0.1020  -0.0449  -0.01337  0.00044     0.35 cor    4.56
  f    0.3718   0.0607    0.0014   0.0002  -0.00014  0.00000   -0.00
 sum  21.7519   6.0764    0.1012  -0.0462  -0.01335  0.00043    -2.98 v+c    1.58
 E_band         3.49322570 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0439    0.0014   0.0002  -0.00000 -0.00000     0.62 s      0.01
  p    1.6598   1.5402    0.0041  -0.0000  -0.00009  0.00001     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0038  -0.0006   0.00044 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum   4.2092   3.0034    0.0008  -0.0006   0.00042  0.00000     0.63 v+c    0.64
 E_band         1.27273172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0016  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.4274   0.7100    0.0041  -0.0005  -0.00008  0.00001     0.01 ns    -0.00
  d   13.3564   2.5929    0.1004  -0.0003  -0.00379  0.00007     0.02 cor    0.02
  f    0.4032   0.0680   -0.0008  -0.0002   0.00006 -0.00000    0.00
 sum  16.4211   3.9262    0.1052  -0.0011  -0.00381  0.00007    -0.02 v+c    0.00
 E_band         2.17285640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0016  -0.0000  -0.00000  0.00000    -0.07 s      0.25
  p    2.3119   0.7705    0.0045  -0.0005  -0.00009  0.00001     0.01 ns    -0.00
  d   17.8289   3.5863    0.1458   0.0013  -0.00481 -0.00003    -0.01 cor    0.24
  f    0.3869   0.0649   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  20.7616   5.0181    0.1510   0.0006  -0.00485 -0.00003    -0.07 v+c    0.17
 E_band         2.81790510 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0014   0.0009  -0.00000 -0.00000     5.15 s     -8.50
  p    2.2893   0.8041    0.0025   0.0009  -0.00006 -0.00000    -0.02 ns     0.04
  d   21.0756   4.6066    0.0305   0.0821   0.03152 -0.00099    -0.72 cor   -8.47
  f    0.3716   0.0620   -0.0007  -0.0002   0.00006 -0.00000    0.00
 sum  23.9749   6.0987    0.0337   0.0837   0.03152 -0.00099     4.42 v+c   -4.04
 E_band         3.46714331 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7677   9.0000             0.0025           -0.00006
 E_band         4.88929755 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978659245311693     
 <SCF>:   QEL    21.902802117170154     
 <SCF>:   QEL    22.996355773159287     
 <SCF>:   QEL    24.076371908039974     
 <SCF>:   QEL    13.003435217159632     
 <SCF>:   QEL    21.926208567477435     
 <SCF>:   QEL    23.018091754625289     
 <SCF>:   QEL    24.098720323683910     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00402   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00402   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00402   0.00282
       4   721  24  24.07637   0.07637   0.00000    1  -0.00402   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00402  -0.00282
       6   721  22  21.92621  -0.07379   0.00000    2   0.00402  -0.00282
       7   721  23  23.01809   0.01809   0.00000    2   0.00402  -0.00282
       8   721  24  24.09872   0.09872  -0.00000    2   0.00402  -0.00282

     total energy       -3090.29943338

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750712
 *******************************************************************************

     rms-error for type  1:  V =  2.0199D-04     B =  5.4411D-05
     rms-error for type  2:  V =  1.3139D-04     B =  2.9076D-04
     rms-error for type  3:  V =  2.4850D-04     B =  5.9664D-04
     rms-error for type  4:  V =  4.2264D-04     B =  1.0378D-04
     rms-error for type  5:  V =  3.1181D-04     B =  7.4005D-05
     rms-error for type  6:  V =  2.1125D-04     B =  9.7641D-05
     rms-error for type  7:  V =  3.6364D-04     B =  8.3876D-04
     rms-error for type  8:  V =  5.9886D-04     B =  4.8434D-04
     iter.  39     average:  V =  5.9886D-04     B =  8.3876D-04

     execution time for last iteration        11.049 sec


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


 *******************************************************************************
  39 ERR 0.599E-03 0.839E-03 EF  0.69817  0.00000 D  32.768 M   0.0025  -0.0001
     ETOT      -3090.29943338    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391552     2     2    core     -
          Al     1  13   2  s  1/2      -6.753890     2     4    core     -
          Al     1  13   2  p  1/2      -3.997012
          Al     1  13   2  p  3/2      -3.964683     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628898     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140169     2     4    core     -
          Ti     2  22   2  p  1/2     -31.695942
          Ti     2  22   2  p  3/2     -31.272946     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376481     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692228
          Ti     2  22   3  p  3/2      -1.644093     6    18    core     -

          V      3  23   1  s  1/2    -392.036799     2     2    core     -
          V      3  23   2  s  1/2     -42.992473     2     4    core     -
          V      3  23   2  p  1/2     -36.116788
          V      3  23   2  p  3/2     -35.596498     6    10    core     -
          V      3  23   3  s  1/2      -3.938697     2    12    core     -
          V      3  23   3  p  1/2      -2.082292
          V      3  23   3  p  3/2      -2.020835     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207099     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052602     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740789
          Cr     4  24   2  p  3/2     -40.107199     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492212     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461795
          Cr     4  24   3  p  3/2      -2.385072     6    18    core     -

          Al     5  13   1  s  1/2    -109.404574     2     2    core     -
          Al     5  13   2  s  1/2      -6.763509     2     4    core     -
          Al     5  13   2  p  1/2      -4.006747
          Al     5  13   2  p  3/2      -3.974400     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642319     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154730     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710380
          Ti     6  22   2  p  3/2     -31.287389     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387478     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702313
          Ti     6  22   3  p  3/2      -1.654087     6    18    core     -

          V      7  23   1  s  1/2    -392.049717     2     2    core     -
          V      7  23   2  s  1/2     -43.005733     2     4    core     -
          V      7  23   2  p  1/2     -36.130004
          V      7  23   2  p  3/2     -35.609716     6    10    core     -
          V      7  23   3  s  1/2      -3.949585     2    12    core     -
          V      7  23   3  p  1/2      -2.092551
          V      7  23   3  p  3/2      -2.031020     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215530     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060570     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748792
          Cr     8  24   2  p  3/2     -40.115199     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499237     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468470
          Cr     8  24   3  p  3/2      -2.391702     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39155354      -345272.144    -0.997
   1   1s1/2  1/2  -1   2    -109.39154980       345272.142     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75389196       -23340.172    -1.000
   1   2s1/2  1/2  -1   2      -6.75388809        23340.168     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96468502        -3544.606    -1.000
   1   2p3/2 -1/2  -2   3      -3.96468362        -1181.664    -0.333
   1   2p1/2 -1/2   1   5      -3.99701166        -6006.281     0.333
   1   2p3/2  1/2  -2   3      -3.96468222         1181.407     0.333
   1   2p1/2  1/2   1   3      -3.99701306         6006.538    -0.333
   1   2p3/2  3/2  -2   2      -3.96468082         3544.605     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62889824     -1761354.787    -0.992
   2   1s1/2  1/2  -1   1    -355.62889767      1761354.789     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14019009      -154128.949    -0.999
   2   2s1/2  1/2  -1   2     -38.14014793       154129.176     0.999
                                                      0.227    -0.000

   2   2p3/2 -3/2  -2  10     -31.27296295       -25846.198    -0.998
   2   2p3/2 -1/2  -2   4     -31.27295180        -8615.976    -0.333
   2   2p1/2 -1/2   1   5     -31.69593679       -45067.111     0.332
   2   2p3/2  1/2  -2   3     -31.27294065         8614.835     0.333
   2   2p1/2  1/2   1   3     -31.69594772        45068.213    -0.332
   2   2p3/2  3/2  -2   2     -31.27292950        25846.236     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37654066       -21229.287    -1.000
   2   3s1/2  1/2  -1   3      -3.37642145        21229.226     1.000
                                                     -0.061     0.000

   2   3p3/2 -3/2  -2  14      -1.64415079        -2968.253    -1.000
   2   3p3/2 -1/2  -2   4      -1.64411202         -991.433    -0.331
   2   3p1/2 -1/2   1   5      -1.69220869        -5188.288     0.331
   2   3p3/2  1/2  -2   3      -1.64407330          987.411     0.335
   2   3p1/2  1/2   1   3      -1.69224751         5192.326    -0.335
   2   3p3/2  3/2  -2   3      -1.64403465         2968.235     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.167
                                      (S)             0.168
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000060

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03679976     -2023733.053    -0.991
   3   1s1/2  1/2  -1   2    -392.03679818      2023733.114     0.991
                                                      0.061    -0.000

   3   2s1/2 -1/2  -1   7     -42.99270669      -180156.174    -0.998
   3   2s1/2  1/2  -1   3     -42.99223901       180158.754     0.998
                                                      2.580    -0.000

   3   2p3/2 -3/2  -2   9     -35.59668176       -30275.753    -0.998
   3   2p3/2 -1/2  -2   3     -35.59655908       -10097.976    -0.332
   3   2p1/2 -1/2   1   5     -36.11672760       -53007.491     0.331
   3   2p3/2  1/2  -2   3     -35.59643647        10086.018     0.333
   3   2p1/2  1/2   1   3     -36.11684765        53019.007    -0.332
   3   2p3/2  3/2  -2   3     -35.59631390        30276.189     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93930377       -25393.878    -1.000
   3   3s1/2  1/2  -1   3      -3.93809067        25393.049     1.000
                                                     -0.828     0.000

   3   3p3/2 -3/2  -2  14      -2.02142784        -3600.668    -1.000
   3   3p3/2 -1/2  -2   4      -2.02102741        -1220.268    -0.316
   3   3p1/2 -1/2   1   5      -2.08209933        -6304.223     0.316
   3   3p3/2  1/2  -2   3      -2.02063218         1181.211     0.350
   3   3p1/2  1/2   1   3      -2.08249579         6343.472    -0.350
   3   3p3/2  3/2  -2   3      -2.02024195         3600.473     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.803
                                      (S)             1.813
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000334

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20710351     -2312159.485    -0.990
   4   1s1/2  1/2  -1   2    -430.20709352      2312159.752     0.990
                                                      0.267    -0.000

   4   2s1/2 -1/2  -1   7     -48.05340530      -209103.956    -0.998
   4   2s1/2  1/2  -1   3     -48.05179823       209112.908     0.998
                                                      8.952    -0.000

   4   2p3/2 -3/2  -2   9     -40.10782904       -35185.640    -0.998
   4   2p3/2 -1/2  -2   3     -40.10740866       -11748.403    -0.331
   4   2p1/2 -1/2   1   5     -40.74058463       -61864.022     0.330
   4   2p3/2  1/2  -2   3     -40.10698884        11709.308     0.334
   4   2p1/2  1/2   1   3     -40.74099518        61901.583    -0.333
   4   2p3/2  3/2  -2   3     -40.10656955        35187.151     0.998
                                                     -0.023    -0.000

   4   3s1/2 -1/2  -1  11      -4.49409480       -29944.160    -1.000
   4   3s1/2  1/2  -1   3      -4.49032965        29940.174     1.000
                                                     -3.987     0.000

   4   3p3/2 -3/2  -2  14      -2.38690011        -4285.505    -1.000
   4   3p3/2 -1/2  -2   4      -2.38564189        -1489.865    -0.290
   4   3p1/2 -1/2   1   5      -2.46122199        -7501.443     0.290
   4   3p3/2  1/2  -2   4      -2.38442440         1374.841     0.375
   4   3p1/2  1/2   1   4      -2.46244521         7617.366    -0.374
   4   3p3/2  3/2  -2   3      -2.38324393         4284.605     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.210
                                      (S)             5.233
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000407

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40457025      -345274.146    -0.997
   5   1s1/2  1/2  -1   2    -109.40457764       345274.146     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76350571       -23347.321    -1.000
   5   2s1/2  1/2  -1   2      -6.76351291        23347.326     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97439621        -3546.317    -1.000
   5   2p3/2 -1/2  -2   3      -3.97439902        -1181.848    -0.333
   5   2p1/2 -1/2   1   5      -4.00674805        -6009.538     0.333
   5   2p3/2  1/2  -2   2      -3.97440182         1182.363     0.333
   5   2p1/2  1/2   1   3      -4.00674525         6009.023    -0.333
   5   2p3/2  3/2  -2   2      -3.97440463         3546.317     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    -355.64232146     -1761353.852    -0.992
   6   1s1/2  1/2  -1   2    -355.64231692      1761353.870     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15471147      -154128.668    -0.999
   6   2s1/2  1/2  -1   2     -38.15474941       154128.436     0.999
                                                     -0.232     0.000

   6   2p3/2 -3/2  -2  10     -31.28737546       -25845.947    -0.998
   6   2p3/2 -1/2  -2   4     -31.28738480        -8614.831    -0.333
   6   2p1/2 -1/2   1   5     -31.71038420       -45067.599     0.332
   6   2p3/2  1/2  -2   2     -31.28739414         8615.786     0.333
   6   2p1/2  1/2   1   2     -31.71037509        45066.684    -0.332
   6   2p3/2  3/2  -2   2     -31.28740347        25845.906     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  11      -3.38742414       -21248.683    -1.000
   6   3s1/2  1/2  -1   3      -3.38753181        21248.753     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  14      -1.65403517        -2972.704    -1.000
   6   3p3/2 -1/2  -2   3      -1.65406948         -989.126    -0.335
   6   3p1/2 -1/2   1   5      -1.70233033        -5199.730     0.335
   6   3p3/2  1/2  -2   3      -1.65410385          992.696     0.331
   6   3p1/2  1/2   1   3      -1.70229583         5196.137    -0.331
   6   3p3/2  3/2  -2   3      -1.65413826         2972.727     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.143
                                      (S)            -0.144
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000014

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04971718     -2023733.219    -0.991
   7   1s1/2  1/2  -1   2    -392.04971609      2023733.215     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00567945      -180157.869    -0.998
   7   2s1/2  1/2  -1   3     -43.00578687       180157.276     0.998
                                                     -0.593     0.000

   7   2p3/2 -3/2  -2   9     -35.60967412       -30275.954    -0.998
   7   2p3/2 -1/2  -2   3     -35.60970206       -10090.606    -0.333
   7   2p1/2 -1/2   1   5     -36.13001788       -53014.438     0.332
   7   2p3/2  1/2  -2   3     -35.60973000        10093.330     0.333
   7   2p1/2  1/2   1   3     -36.12999054        53011.816    -0.332
   7   2p3/2  3/2  -2   2     -35.60975795        30275.852     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94944706       -25408.200    -1.000
   7   3s1/2  1/2  -1   3      -3.94972235        25408.394     1.000
                                                      0.193    -0.000

   7   3p3/2 -3/2  -2  14      -2.03088636        -3604.144    -1.000
   7   3p3/2 -1/2  -2   3      -2.03097533        -1197.011    -0.337
   7   3p1/2 -1/2   1   5      -2.09259646        -6334.923     0.337
   7   3p3/2  1/2  -2   3      -2.03106455         1205.825     0.329
   7   3p1/2  1/2   1   3      -2.09250692         6326.060    -0.329
   7   3p3/2  3/2  -2   3      -2.03115404         3604.195     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.401
                                      (S)            -0.403
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000048

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21552413     -2312161.258    -0.990
   8   1s1/2  1/2  -1   2    -430.21553620      2312160.883     0.990
                                                     -0.375     0.000

   8   2s1/2 -1/2  -1   7     -48.05940914      -209115.546    -0.998
   8   2s1/2  1/2  -1   3     -48.06173130       209102.628     0.998
                                                    -12.918     0.000

   8   2p3/2 -3/2  -2   9     -40.11428941       -35187.647    -0.998
   8   2p3/2 -1/2  -2   3     -40.11489469       -11700.737    -0.335
   8   2p1/2 -1/2   1   5     -40.74909009       -61910.150     0.334
   8   2p3/2  1/2  -2   3     -40.11550110        11757.206     0.330
   8   2p1/2  1/2   1   3     -40.74849709        61855.897    -0.329
   8   2p3/2  3/2  -2   3     -40.11610865        35185.465     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49650986       -29947.258    -1.000
   8   3s1/2  1/2  -1   3      -4.50196465        29952.783     1.000
                                                      5.525    -0.000

   8   3p3/2 -3/2  -2  14      -2.38904994        -4286.512    -1.000
   8   3p3/2 -1/2  -2   4      -2.39073813        -1353.943    -0.393
   8   3p1/2 -1/2   1   5      -2.46943782        -7642.653     0.392
   8   3p3/2  1/2  -2   4      -2.39250240         1520.957     0.270
   8   3p1/2  1/2   1   4      -2.46766558         7474.390    -0.269
   8   3p3/2  3/2  -2   3      -2.39435404         4287.762     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.734
                                      (S)            -7.768
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000545


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318117163
                  INT       -0.0318117163     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000312462
                  INT       -0.0000312462     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007031
                  INT        0.0000007031     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337434543
                  INT       -0.0337434543     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000071132
                  INT       -0.0000071132     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000256224
                  INT       -0.0000256224     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106567844
                  INT       -0.0106567844     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009800175
                  INT       -0.0009800175     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000285314
                  INT        0.0000285314     RAT   1.0000000000
 IT   4  charge   DNS        0.0087847719
                  INT        0.0087847719     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015951457
                  INT       -0.0015951457     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000060616
                  INT        0.0000060616     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323661982
                  INT       -0.0323661982     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000273788
                  INT       -0.0000273788     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001644
                  INT       -0.0000001644     RAT   1.0000000003
 IT   6  charge   DNS       -0.0455688639
                  INT       -0.0455688639     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001796152
                  INT       -0.0001796152     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000115652
                  INT        0.0000115652     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332368963
                  INT       -0.0332368963     RAT   1.0000000000
 IT   7  spin     DNS        0.0002499534
                  INT        0.0002499534     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000180802
                  INT       -0.0000180802     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135038586
                  INT       -0.0135038586     RAT   1.0000000000
 IT   8  spin     DNS        0.0022061431
                  INT        0.0022061431     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000702370
                  INT       -0.0000702370     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999462482
 <SCF>:     TOTDOSEF    32.7677896388  TOTDOSEFX   32.7677896388

 <CHRDNS>:  TOTNOS       8.9999462482  DQ          -0.0000537518
 <CHRDNS>:  TOTDOS      32.7677896388  TOTDOSX     32.7677896388


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00005375 els.
 E_F CORRECTION      0.00000164
 NEW FERMI ENERGY    0.69817505


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.59 s     -0.01
  p    1.7076   1.5373    0.0026  -0.0002   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0063   0.0003  -0.00055 -0.00000    -0.00 cor   -0.01
  f    0.3821   0.0600    0.0016   0.0002  -0.00014  0.00000   -0.00
 sum   3.9184   2.9787    0.0106   0.0002  -0.00051 -0.00001    -0.59 v+c   -0.60
 E_band         1.28516995 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.51 s      0.17
  p    2.7906   0.6737   -0.0056   0.0000   0.00010 -0.00001    -0.02 ns    -0.00
  d   16.2739   2.5999   -0.1735  -0.0019   0.00803 -0.00012    -0.02 cor    0.17
  f    0.4018   0.0668    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  19.6710   3.9028   -0.1777  -0.0017   0.00801 -0.00013    -0.55 v+c   -0.38
 E_band         2.20318479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.68 s      1.81
  p    2.6294   0.7385   -0.0033  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6083   3.5896   -0.1315  -0.0174   0.00333  0.00028     0.14 cor    1.80
  f    0.3864   0.0636    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  21.8238   4.9964   -0.1334  -0.0178   0.00333  0.00027    -1.55 v+c    0.25
 E_band         2.85271238 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.65 s      5.23
  p    2.5786   0.7775   -0.0017  -0.0008   0.00012 -0.00000     0.01 ns    -0.02
  d   18.6001   4.6015    0.1168  -0.0502  -0.01633  0.00049     0.39 cor    5.21
  f    0.3718   0.0607    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.7507   6.0763    0.1165  -0.0515  -0.01633  0.00049    -3.26 v+c    1.95
 E_band         3.49321478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0439    0.0013   0.0002  -0.00000 -0.00000     0.63 s      0.01
  p    1.6598   1.5402    0.0035   0.0001  -0.00011  0.00001     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0033  -0.0005   0.00052  0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0008  -0.0002   0.00009 -0.00000    0.00
 sum   4.2092   3.0034    0.0007  -0.0005   0.00050  0.00000     0.64 v+c    0.65
 E_band         1.27273699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0015   0.0000  -0.00000 -0.00000     0.13 s     -0.14
  p    2.4274   0.7100    0.0045  -0.0004  -0.00011  0.00001     0.01 ns     0.00
  d   13.3564   2.5929    0.1031   0.0006  -0.00431  0.00006     0.01 cor   -0.14
  f    0.4032   0.0680   -0.0007  -0.0002   0.00008 -0.00000    0.00
 sum  16.4211   3.9262    0.1083   0.0000  -0.00433  0.00007     0.15 v+c    0.01
 E_band         2.17286414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0015   0.0001  -0.00000 -0.00000     0.40 s     -0.40
  p    2.3119   0.7705    0.0046  -0.0003  -0.00012  0.00001     0.01 ns     0.00
  d   17.8291   3.5863    0.1473   0.0060  -0.00474 -0.00011    -0.05 cor   -0.40
  f    0.3869   0.0649   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  20.7618   5.0181    0.1526   0.0056  -0.00477 -0.00011     0.36 v+c   -0.04
 E_band         2.81791971 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.79 s     -7.77
  p    2.2894   0.8041    0.0029   0.0009  -0.00009 -0.00000    -0.01 ns     0.03
  d   21.0778   4.6066    0.0326   0.0757   0.02803 -0.00091    -0.66 cor   -7.73
  f    0.3716   0.0620   -0.0006  -0.0002   0.00008 -0.00000    0.00
 sum  23.9771   6.0987    0.0362   0.0771   0.02803 -0.00091     4.12 v+c   -3.62
 E_band         3.46716788 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7678   9.0000             0.0022           -0.00006
 E_band         4.88931386 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978655460675402     
 <SCF>:   QEL    21.902814414892202     
 <SCF>:   QEL    22.996365850276064     
 <SCF>:   QEL    24.076344809703286     
 <SCF>:   QEL    13.003436682710884     
 <SCF>:   QEL    21.926219481234451     
 <SCF>:   QEL    23.018104405721232     
 <SCF>:   QEL    24.098706748814468     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00402   0.00282
       2   721  22  21.90281  -0.09719  -0.00000    1  -0.00402   0.00282
       3   721  23  22.99637  -0.00363   0.00000    1  -0.00402   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00402   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00402  -0.00282
       6   721  22  21.92622  -0.07378   0.00000    2   0.00402  -0.00282
       7   721  23  23.01810   0.01810  -0.00000    2   0.00402  -0.00282
       8   721  24  24.09871   0.09871   0.00000    2   0.00402  -0.00282

     total energy       -3090.29943357

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750713
 *******************************************************************************

     rms-error for type  1:  V =  2.8053D-04     B =  9.8106D-05
     rms-error for type  2:  V =  2.9298D-04     B =  4.7976D-05
     rms-error for type  3:  V =  1.7423D-04     B =  2.8975D-04
     rms-error for type  4:  V =  2.3516D-04     B =  2.4071D-04
     rms-error for type  5:  V =  3.9062D-04     B =  7.0457D-05
     rms-error for type  6:  V =  1.0152D-04     B =  2.0665D-04
     rms-error for type  7:  V =  2.7093D-04     B =  4.1073D-04
     rms-error for type  8:  V =  2.7408D-04     B =  4.5455D-04
     iter.  40     average:  V =  3.9062D-04     B =  4.5455D-04

     execution time for last iteration        11.054 sec


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


 *******************************************************************************
  40 ERR 0.391E-03 0.455E-03 EF  0.69818  0.00000 D  32.768 M   0.0022  -0.0001
     ETOT      -3090.29943357    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391572     2     2    core     -
          Al     1  13   2  s  1/2      -6.753893     2     4    core     -
          Al     1  13   2  p  1/2      -3.997015
          Al     1  13   2  p  3/2      -3.964686     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628988     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140202     2     4    core     -
          Ti     2  22   2  p  1/2     -31.695982
          Ti     2  22   2  p  3/2     -31.272986     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376480     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692227
          Ti     2  22   3  p  3/2      -1.644092     6    18    core     -

          V      3  23   1  s  1/2    -392.036905     2     2    core     -
          V      3  23   2  s  1/2     -42.992518     2     4    core     -
          V      3  23   2  p  1/2     -36.116841
          V      3  23   2  p  3/2     -35.596550     6    10    core     -
          V      3  23   3  s  1/2      -3.938698     2    12    core     -
          V      3  23   3  p  1/2      -2.082293
          V      3  23   3  p  3/2      -2.020835     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207288     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052682     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740884
          Cr     4  24   2  p  3/2     -40.107293     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492214     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461796
          Cr     4  24   3  p  3/2      -2.385073     6    18    core     -

          Al     5  13   1  s  1/2    -109.404595     2     2    core     -
          Al     5  13   2  s  1/2      -6.763518     2     4    core     -
          Al     5  13   2  p  1/2      -4.006755
          Al     5  13   2  p  3/2      -3.974408     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642389     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154752     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710407
          Ti     6  22   2  p  3/2     -31.287417     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387477     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702312
          Ti     6  22   3  p  3/2      -1.654086     6    18    core     -

          V      7  23   1  s  1/2    -392.049801     2     2    core     -
          V      7  23   2  s  1/2     -43.005765     2     4    core     -
          V      7  23   2  p  1/2     -36.130042
          V      7  23   2  p  3/2     -35.609753     6    10    core     -
          V      7  23   3  s  1/2      -3.949584     2    12    core     -
          V      7  23   3  p  1/2      -2.092551
          V      7  23   3  p  3/2      -2.031019     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215706     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060641     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748877
          Cr     8  24   2  p  3/2     -40.115282     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499237     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468470
          Cr     8  24   3  p  3/2      -2.391702     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39157379      -345272.178    -0.997
   1   1s1/2  1/2  -1   2    -109.39156954       345272.176     0.997
                                                     -0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75389513       -23340.174    -1.000
   1   2s1/2  1/2  -1   2      -6.75389065        23340.169     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96468817        -3544.607    -1.000
   1   2p3/2 -1/2  -2   3      -3.96468651        -1181.688    -0.333
   1   2p1/2 -1/2   1   5      -3.99701430        -6006.260     0.333
   1   2p3/2  1/2  -2   3      -3.96468485         1181.384     0.333
   1   2p1/2  1/2   1   2      -3.99701596         6006.564    -0.333
   1   2p3/2  3/2  -2   2      -3.96468320         3544.607     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    -355.62898867     -1761354.867    -0.992
   2   1s1/2  1/2  -1   1    -355.62898804      1761354.869     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14022536      -154129.049    -0.999
   2   2s1/2  1/2  -1   2     -38.14017963       154129.296     0.999
                                                      0.247    -0.000

   2   2p3/2 -3/2  -2  10     -31.27300408       -25846.221    -0.998
   2   2p3/2 -1/2  -2   4     -31.27299198        -8616.033    -0.333
   2   2p1/2 -1/2   1   5     -31.69597649       -45067.108     0.332
   2   2p3/2  1/2  -2   3     -31.27297989         8614.795     0.333
   2   2p1/2  1/2   1   3     -31.69598835        45068.303    -0.332
   2   2p3/2  3/2  -2   2     -31.27296779        25846.263     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37654521       -21229.305    -1.000
   2   3s1/2  1/2  -1   3      -3.37641536        21229.242     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.64415534        -2968.256    -1.000
   2   3p3/2 -1/2  -2   4      -1.64411302         -991.619    -0.331
   2   3p1/2 -1/2   1   5      -1.69220625        -5188.108     0.331
   2   3p3/2  1/2  -2   3      -1.64407078          987.230     0.336
   2   3p1/2  1/2   1   3      -1.69224860         5192.514    -0.335
   2   3p3/2  3/2  -2   3      -1.64402861         2968.238     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03690612     -2023733.140    -0.991
   3   1s1/2  1/2  -1   2    -392.03690442      2023733.202     0.991
                                                      0.062    -0.000

   3   2s1/2 -1/2  -1   7     -42.99275532      -180156.287    -0.998
   3   2s1/2  1/2  -1   3     -42.99228148       180158.901     0.998
                                                      2.614    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673669       -30275.779    -0.998
   3   2p3/2 -1/2  -2   3     -35.59661239       -10098.065    -0.332
   3   2p1/2 -1/2   1   5     -36.11677985       -53007.465     0.331
   3   2p3/2  1/2  -2   3     -35.59648815        10085.948     0.333
   3   2p1/2  1/2   1   3     -36.11690150        53019.133    -0.332
   3   2p3/2  3/2  -2   3     -35.59636396        30276.221     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93931266       -25393.919    -1.000
   3   3s1/2  1/2  -1   3      -3.93808338        25393.082     1.000
                                                     -0.838     0.000

   3   3p3/2 -3/2  -2  14      -2.02143630        -3600.676    -1.000
   3   3p3/2 -1/2  -2   4      -2.02103043        -1220.547    -0.316
   3   3p1/2 -1/2   1   5      -2.08209745        -6303.958     0.315
   3   3p3/2  1/2  -2   3      -2.02062990         1180.966     0.350
   3   3p1/2  1/2   1   3      -2.08249922         6343.733    -0.350
   3   3p3/2  3/2  -2   3      -2.02023450         3600.479     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.828
                                      (S)             1.838
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000339

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20729260     -2312159.639    -0.990
   4   1s1/2  1/2  -1   2    -430.20728261      2312159.900     0.990
                                                      0.260    -0.000

   4   2s1/2 -1/2  -1   7     -48.05346321      -209104.331    -0.998
   4   2s1/2  1/2  -1   3     -48.05190164       209113.027     0.998
                                                      8.696    -0.000

   4   2p3/2 -3/2  -2   9     -40.10790499       -35185.716    -0.998
   4   2p3/2 -1/2  -2   3     -40.10749649       -11747.866    -0.331
   4   2p1/2 -1/2   1   5     -40.74068521       -61864.650     0.330
   4   2p3/2  1/2  -2   3     -40.10708851        11709.875     0.334
   4   2p1/2  1/2   1   3     -40.74108417        61901.151    -0.333
   4   2p3/2  3/2  -2   3     -40.10668105        35187.183     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.49404369       -29944.159    -1.000
   4   3s1/2  1/2  -1   3      -4.49038386        29940.302     1.000
                                                     -3.857     0.000

   4   3p3/2 -3/2  -2  14      -2.38685056        -4285.502    -1.000
   4   3p3/2 -1/2  -2   4      -2.38562844        -1488.047    -0.291
   4   3p1/2 -1/2   1   5      -2.46123841        -7503.302     0.291
   4   3p3/2  1/2  -2   4      -2.38444476         1376.229     0.373
   4   3p1/2  1/2   1   4      -2.46242764         7615.989    -0.373
   4   3p3/2  3/2  -2   3      -2.38329611         4284.632     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.076
                                      (S)             5.098
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000397

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40459189      -345274.176    -0.997
   5   1s1/2  1/2  -1   2    -109.40459871       345274.178     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76351447       -23347.319    -1.000
   5   2s1/2  1/2  -1   2      -6.76352102        23347.324     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97440461        -3546.318    -1.000
   5   2p3/2 -1/2  -2   3      -3.97440715        -1181.873    -0.333
   5   2p1/2 -1/2   1   5      -4.00675593        -6009.514     0.333
   5   2p3/2  1/2  -2   2      -3.97440969         1182.339     0.333
   5   2p1/2  1/2   1   3      -4.00675339         6009.048    -0.333
   5   2p3/2  3/2  -2   2      -3.97441223         3546.318     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    -355.64239158     -1761353.922    -0.992
   6   1s1/2  1/2  -1   2    -355.64238707      1761353.940     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15473644      -154128.741    -0.999
   6   2s1/2  1/2  -1   2     -38.15476841       154128.542     0.999
                                                     -0.199     0.000

   6   2p3/2 -3/2  -2  10     -31.28740493       -25845.964    -0.998
   6   2p3/2 -1/2  -2   3     -31.28741270        -8614.918    -0.333
   6   2p1/2 -1/2   1   5     -31.71041092       -45067.557     0.332
   6   2p3/2  1/2  -2   2     -31.28742047         8615.713     0.333
   6   2p1/2  1/2   1   2     -31.71040335        45066.798    -0.332
   6   2p3/2  3/2  -2   2     -31.28742824        25845.930     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38743154       -21248.685    -1.000
   6   3s1/2  1/2  -1   3      -3.38752149        21248.751     1.000
                                                      0.066    -0.000

   6   3p3/2 -3/2  -2  14      -1.65404279        -2972.704    -1.000
   6   3p3/2 -1/2  -2   3      -1.65407128         -989.428    -0.335
   6   3p1/2 -1/2   1   5      -1.70232625        -5199.427     0.335
   6   3p3/2  1/2  -2   3      -1.65409979          992.390     0.332
   6   3p1/2  1/2   1   3      -1.70229760         5196.443    -0.331
   6   3p3/2  3/2  -2   3      -1.65412834         2972.726     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.114
                                      (S)            -0.115
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04980138     -2023733.297    -0.991
   7   1s1/2  1/2  -1   2    -392.04980018      2023733.295     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00571682      -180157.945    -0.998
   7   2s1/2  1/2  -1   3     -43.00581246       180157.417     0.998
                                                     -0.529     0.000

   7   2p3/2 -3/2  -2   9     -35.60971613       -30275.972    -0.998
   7   2p3/2 -1/2  -2   3     -35.60974098       -10090.765    -0.333
   7   2p1/2 -1/2   1   5     -36.13005420       -53014.335     0.332
   7   2p3/2  1/2  -2   3     -35.60976582        10093.187     0.333
   7   2p1/2  1/2   1   3     -36.13002988        53012.004    -0.332
   7   2p3/2  3/2  -2   2     -35.60979067        30275.882     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94946128       -25408.223    -1.000
   7   3s1/2  1/2  -1   3      -3.94970591        25408.397     1.000
                                                      0.174    -0.000

   7   3p3/2 -3/2  -2  14      -2.03090040        -3604.149    -1.000
   7   3p3/2 -1/2  -2   3      -2.03097942        -1197.500    -0.337
   7   3p1/2 -1/2   1   5      -2.09259046        -6334.437     0.336
   7   3p3/2  1/2  -2   3      -2.03105863         1205.325     0.330
   7   3p1/2  1/2   1   3      -2.09251096         6326.567    -0.330
   7   3p3/2  3/2  -2   3      -2.03113805         3604.195     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.354
                                      (S)            -0.356
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000040

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21569999     -2312161.408    -0.990
   8   1s1/2  1/2  -1   2    -430.21571201      2312161.028     0.990
                                                     -0.380     0.000

   8   2s1/2 -1/2  -1   7     -48.05946457      -209115.868    -0.998
   8   2s1/2  1/2  -1   3     -48.06181718       209102.777     0.998
                                                    -13.091     0.000

   8   2p3/2 -3/2  -2   9     -40.11436076       -35187.714    -0.998
   8   2p3/2 -1/2  -2   3     -40.11497393       -11700.389    -0.335
   8   2p1/2 -1/2   1   5     -40.74917828       -61910.592     0.334
   8   2p3/2  1/2  -2   3     -40.11558827        11757.595     0.330
   8   2p1/2  1/2   1   3     -40.74857753        61855.631    -0.329
   8   2p3/2  3/2  -2   3     -40.11620377        35185.502     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49647471       -29947.253    -1.000
   8   3s1/2  1/2  -1   3      -4.50199976        29952.869     1.000
                                                      5.616    -0.000

   8   3p3/2 -3/2  -2  14      -2.38901624        -4286.510    -1.000
   8   3p3/2 -1/2  -2   4      -2.39072499        -1353.090    -0.393
   8   3p1/2 -1/2   1   5      -2.46945154        -7643.533     0.393
   8   3p3/2  1/2  -2   4      -2.39251169         1522.246     0.269
   8   3p1/2  1/2   1   4      -2.46765673         7473.108    -0.269
   8   3p3/2  3/2  -2   3      -2.39438808         4287.780     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.820
                                      (S)            -7.854
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000551


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318117121
                  INT       -0.0318117121     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000322742
                  INT       -0.0000322742     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007033
                  INT        0.0000007033     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337433243
                  INT       -0.0337433243     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000141725
                  INT       -0.0000141725     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000259967
                  INT       -0.0000259967     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106568357
                  INT       -0.0106568357     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009886105
                  INT       -0.0009886105     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000283044
                  INT        0.0000283044     RAT   1.0000000000
 IT   4  charge   DNS        0.0087853082
                  INT        0.0087853082     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015843272
                  INT       -0.0015843272     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000061894
                  INT        0.0000061894     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662434
                  INT       -0.0323662434     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000282594
                  INT       -0.0000282594     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002021
                  INT       -0.0000002021     RAT   0.9999999998
 IT   6  charge   DNS       -0.0455681749
                  INT       -0.0455681749     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001865618
                  INT       -0.0001865618     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000112345
                  INT        0.0000112345     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332366904
                  INT       -0.0332366904     RAT   1.0000000000
 IT   7  spin     DNS        0.0002328009
                  INT        0.0002328009     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000178944
                  INT       -0.0000178944     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135040543
                  INT       -0.0135040543     RAT   1.0000000000
 IT   8  spin     DNS        0.0022107969
                  INT        0.0022107969     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000708207
                  INT       -0.0000708207     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999544953
 <SCF>:     TOTDOSEF    32.7676141424  TOTDOSEFX   32.7676141424

 <CHRDNS>:  TOTNOS       8.9999544953  DQ          -0.0000455047
 <CHRDNS>:  TOTDOS      32.7676141424  TOTDOSX     32.7676141424


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00004550 els.
 E_F CORRECTION      0.00000139
 NEW FERMI ENERGY    0.69817644


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.59 s     -0.01
  p    1.7076   1.5373    0.0026  -0.0002   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0063   0.0003  -0.00056 -0.00000    -0.00 cor   -0.01
  f    0.3821   0.0600    0.0015   0.0002  -0.00014  0.00000   -0.00
 sum   3.9183   2.9787    0.0105   0.0002  -0.00053 -0.00001    -0.60 v+c   -0.60
 E_band         1.28517407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.54 s      0.19
  p    2.7906   0.6737   -0.0059   0.0000   0.00010 -0.00001    -0.02 ns    -0.00
  d   16.2739   2.5999   -0.1736  -0.0020   0.00809 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  19.6709   3.9028   -0.1782  -0.0019   0.00807 -0.00013    -0.58 v+c   -0.39
 E_band         2.20319097 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047   -0.0001  -0.0003   0.00000  0.00000    -1.71 s      1.84
  p    2.6294   0.7385   -0.0035  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6082   3.5896   -0.1306  -0.0176   0.00339  0.00028     0.14 cor    1.83
  f    0.3864   0.0636    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  21.8238   4.9964   -0.1328  -0.0180   0.00339  0.00027    -1.58 v+c    0.24
 E_band         2.85272050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.59 s      5.10
  p    2.5785   0.7775   -0.0020  -0.0008   0.00012 -0.00001     0.01 ns    -0.02
  d   18.6003   4.6015    0.1128  -0.0491  -0.01575  0.00048     0.38 cor    5.08
  f    0.3718   0.0607    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.7509   6.0763    0.1122  -0.0503  -0.01575  0.00047    -3.21 v+c    1.87
 E_band         3.49322000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0439    0.0013   0.0002  -0.00000 -0.00000     0.62 s      0.01
  p    1.6598   1.5402    0.0035   0.0001  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0034  -0.0005   0.00050  0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00008 -0.00000    0.00
 sum   4.2092   3.0034    0.0005  -0.0005   0.00048  0.00000     0.63 v+c    0.64
 E_band         1.27274210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0015  -0.0000  -0.00000 -0.00000     0.09 s     -0.11
  p    2.4274   0.7100    0.0042  -0.0004  -0.00010  0.00001     0.01 ns     0.00
  d   13.3563   2.5929    0.1016   0.0005  -0.00422  0.00006     0.01 cor   -0.11
  f    0.4032   0.0680   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  16.4209   3.9262    0.1065  -0.0002  -0.00424  0.00007     0.12 v+c    0.00
 E_band         2.17287290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0015   0.0000  -0.00000 -0.00000     0.35 s     -0.36
  p    2.3119   0.7705    0.0043  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.8290   3.5863    0.1462   0.0056  -0.00467 -0.00011    -0.05 cor   -0.35
  f    0.3869   0.0649   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  20.7616   5.0181    0.1512   0.0051  -0.00470 -0.00010     0.31 v+c   -0.04
 E_band         2.81792263 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.82 s     -7.85
  p    2.2893   0.8041    0.0026   0.0009  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.0775   4.6066    0.0318   0.0764   0.02847 -0.00092    -0.67 cor   -7.82
  f    0.3716   0.0620   -0.0007  -0.0002   0.00008 -0.00000    0.00
 sum  23.9768   6.0987    0.0351   0.0779   0.02846 -0.00092     4.14 v+c   -3.68
 E_band         3.46716823 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7676   9.0000             0.0024           -0.00006
 E_band         4.88932412 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656026571867     
 <SCF>:   QEL    21.902819229354968     
 <SCF>:   QEL    22.996370796038189     
 <SCF>:   QEL    24.076336877366884     
 <SCF>:   QEL    13.003440249747761     
 <SCF>:   QEL    21.926227163067558     
 <SCF>:   QEL    23.018099582301208     
 <SCF>:   QEL    24.098698939768230     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00402   0.00282
       2   721  22  21.90282  -0.09718  -0.00000    1  -0.00402   0.00282
       3   721  23  22.99637  -0.00363   0.00000    1  -0.00402   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00402   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00402  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00402  -0.00282
       7   721  23  23.01810   0.01810  -0.00000    2   0.00402  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00402  -0.00282

     total energy       -3090.29943352

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750713
 *******************************************************************************

     rms-error for type  1:  V =  2.3059D-04     B =  8.3569D-05
     rms-error for type  2:  V =  3.5362D-04     B =  5.5969D-05
     rms-error for type  3:  V =  1.4353D-04     B =  2.9965D-04
     rms-error for type  4:  V =  2.0978D-04     B =  2.1465D-04
     rms-error for type  5:  V =  3.2082D-04     B =  6.0769D-05
     rms-error for type  6:  V =  1.1099D-04     B =  1.7577D-04
     rms-error for type  7:  V =  3.1221D-04     B =  4.2403D-04
     rms-error for type  8:  V =  1.8872D-04     B =  4.4629D-04
     iter.  41     average:  V =  3.5362D-04     B =  4.4629D-04

     execution time for last iteration        11.046 sec


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


 *******************************************************************************
  41 ERR 0.354E-03 0.446E-03 EF  0.69818  0.00000 D  32.768 M   0.0024  -0.0001
     ETOT      -3090.29943352    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391580     2     2    core     -
          Al     1  13   2  s  1/2      -6.753894     2     4    core     -
          Al     1  13   2  p  1/2      -3.997017
          Al     1  13   2  p  3/2      -3.964687     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629019     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140219     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696001
          Ti     2  22   2  p  3/2     -31.273004     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376483     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692230
          Ti     2  22   3  p  3/2      -1.644095     6    18    core     -

          V      3  23   1  s  1/2    -392.036928     2     2    core     -
          V      3  23   2  s  1/2     -42.992530     2     4    core     -
          V      3  23   2  p  1/2     -36.116854
          V      3  23   2  p  3/2     -35.596564     6    10    core     -
          V      3  23   3  s  1/2      -3.938700     2    12    core     -
          V      3  23   3  p  1/2      -2.082294
          V      3  23   3  p  3/2      -2.020837     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207326     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052702     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740906
          Cr     4  24   2  p  3/2     -40.107315     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492215     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461798
          Cr     4  24   3  p  3/2      -2.385075     6    18    core     -

          Al     5  13   1  s  1/2    -109.404601     2     2    core     -
          Al     5  13   2  s  1/2      -6.763519     2     4    core     -
          Al     5  13   2  p  1/2      -4.006756
          Al     5  13   2  p  3/2      -3.974409     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642413     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154764     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710420
          Ti     6  22   2  p  3/2     -31.287429     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387479     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702314
          Ti     6  22   3  p  3/2      -1.654087     6    18    core     -

          V      7  23   1  s  1/2    -392.049821     2     2    core     -
          V      7  23   2  s  1/2     -43.005774     2     4    core     -
          V      7  23   2  p  1/2     -36.130053
          V      7  23   2  p  3/2     -35.609764     6    10    core     -
          V      7  23   3  s  1/2      -3.949585     2    12    core     -
          V      7  23   3  p  1/2      -2.092552
          V      7  23   3  p  3/2      -2.031021     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215746     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060660     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748899
          Cr     8  24   2  p  3/2     -40.115304     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499238     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468471
          Cr     8  24   3  p  3/2      -2.391703     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39158209      -345272.187    -0.997
   1   1s1/2  1/2  -1   2    -109.39157775       345272.186     0.997
                                                     -0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75389666       -23340.176    -1.000
   1   2s1/2  1/2  -1   2      -6.75389208        23340.172     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96468989        -3544.608    -1.000
   1   2p3/2 -1/2  -2   3      -3.96468819        -1181.692    -0.333
   1   2p1/2 -1/2   1   5      -3.99701595        -6006.257     0.333
   1   2p3/2  1/2  -2   3      -3.96468649         1181.380     0.333
   1   2p1/2  1/2   1   2      -3.99701765         6006.570    -0.333
   1   2p3/2  3/2  -2   2      -3.96468479         3544.608     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    -355.62901893     -1761354.884    -0.992
   2   1s1/2  1/2  -1   1    -355.62901832      1761354.886     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14024194      -154129.079    -0.999
   2   2s1/2  1/2  -1   2     -38.14019619       154129.326     0.999
                                                      0.247    -0.000

   2   2p3/2 -3/2  -2  10     -31.27302224       -25846.227    -0.998
   2   2p3/2 -1/2  -2   4     -31.27301014        -8616.035    -0.333
   2   2p1/2 -1/2   1   5     -31.69599476       -45067.119     0.332
   2   2p3/2  1/2  -2   3     -31.27299804         8614.797     0.333
   2   2p1/2  1/2   1   3     -31.69600662        45068.315    -0.332
   2   2p3/2  3/2  -2   2     -31.27298594        25846.269     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37654840       -21229.324    -1.000
   2   3s1/2  1/2  -1   3      -3.37641849        21229.261     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.64415806        -2968.260    -1.000
   2   3p3/2 -1/2  -2   4      -1.64411573         -991.621    -0.331
   2   3p1/2 -1/2   1   5      -1.69220900        -5188.114     0.331
   2   3p3/2  1/2  -2   3      -1.64407347          987.230     0.336
   2   3p1/2  1/2   1   3      -1.69225137         5192.522    -0.335
   2   3p3/2  3/2  -2   3      -1.64403128         2968.242     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03692904     -2023733.155    -0.991
   3   1s1/2  1/2  -1   2    -392.03692734      2023733.217     0.991
                                                      0.062    -0.000

   3   2s1/2 -1/2  -1   7     -42.99276649      -180156.317    -0.998
   3   2s1/2  1/2  -1   3     -42.99229438       180158.922     0.998
                                                      2.604    -0.000

   3   2p3/2 -3/2  -2   9     -35.59674934       -30275.785    -0.998
   3   2p3/2 -1/2  -2   3     -35.59662549       -10098.044    -0.332
   3   2p1/2 -1/2   1   5     -36.11679350       -53007.496     0.331
   3   2p3/2  1/2  -2   3     -35.59650170        10085.972     0.333
   3   2p1/2  1/2   1   3     -36.11691470        53019.121    -0.332
   3   2p3/2  3/2  -2   3     -35.59637797        30276.226     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93931198       -25393.930    -1.000
   3   3s1/2  1/2  -1   3      -3.93808719        25393.096     1.000
                                                     -0.834     0.000

   3   3p3/2 -3/2  -2  14      -2.02143546        -3600.679    -1.000
   3   3p3/2 -1/2  -2   4      -2.02103109        -1220.472    -0.316
   3   3p1/2 -1/2   1   5      -2.08209954        -6304.039     0.316
   3   3p3/2  1/2  -2   3      -2.02063202         1181.035     0.350
   3   3p1/2  1/2   1   3      -2.08249985         6343.669    -0.350
   3   3p3/2  3/2  -2   3      -2.02023805         3600.482     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:  0.00000338

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20733143     -2312159.666    -0.990
   4   1s1/2  1/2  -1   2    -430.20732145      2312159.925     0.990
                                                      0.259    -0.000

   4   2s1/2 -1/2  -1   7     -48.05348042      -209104.391    -0.998
   4   2s1/2  1/2  -1   3     -48.05192286       209113.063     0.998
                                                      8.673    -0.000

   4   2p3/2 -3/2  -2   9     -40.10792509       -35185.728    -0.998
   4   2p3/2 -1/2  -2   3     -40.10751765       -11747.820    -0.331
   4   2p1/2 -1/2   1   5     -40.74070759       -61864.715     0.330
   4   2p3/2  1/2  -2   3     -40.10711071        11709.927     0.334
   4   2p1/2  1/2   1   3     -40.74110553        61901.123    -0.333
   4   2p3/2  3/2  -2   3     -40.10670429        35187.192     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.49404065       -29944.171    -1.000
   4   3s1/2  1/2  -1   3      -4.49038992        29940.327     1.000
                                                     -3.844     0.000

   4   3p3/2 -3/2  -2  14      -2.38684756        -4285.504    -1.000
   4   3p3/2 -1/2  -2   4      -2.38562852        -1487.892    -0.291
   4   3p1/2 -1/2   1   5      -2.46124111        -7503.466     0.291
   4   3p3/2  1/2  -2   4      -2.38444774         1376.349     0.373
   4   3p1/2  1/2   1   4      -2.46242742         7615.875    -0.373
   4   3p3/2  3/2  -2   3      -2.38330182         4284.637     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.066
                                      (S)             5.089
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000397

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40459725      -345274.184    -0.997
   5   1s1/2  1/2  -1   2    -109.40460397       345274.186     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76351535       -23347.319    -1.000
   5   2s1/2  1/2  -1   2      -6.76352179        23347.324     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97440553        -3546.318    -1.000
   5   2p3/2 -1/2  -2   3      -3.97440802        -1181.877    -0.333
   5   2p1/2 -1/2   1   5      -4.00675676        -6009.510     0.333
   5   2p3/2  1/2  -2   2      -3.97441052         1182.335     0.333
   5   2p1/2  1/2   1   3      -4.00675426         6009.053    -0.333
   5   2p3/2  3/2  -2   2      -3.97441301         3546.318     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    -355.64241475     -1761353.938    -0.992
   6   1s1/2  1/2  -1   2    -355.64241027      1761353.956     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15474822      -154128.763    -0.999
   6   2s1/2  1/2  -1   2     -38.15477936       154128.569     0.999
                                                     -0.194     0.000

   6   2p3/2 -3/2  -2  10     -31.28741794       -25845.969    -0.998
   6   2p3/2 -1/2  -2   3     -31.28742549        -8614.931    -0.333
   6   2p1/2 -1/2   1   5     -31.71042361       -45067.556     0.332
   6   2p3/2  1/2  -2   2     -31.28743305         8615.704     0.333
   6   2p1/2  1/2   1   2     -31.71041625        45066.817    -0.332
   6   2p3/2  3/2  -2   2     -31.28744061        25845.936     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38743489       -21248.695    -1.000
   6   3s1/2  1/2  -1   3      -3.38752239        21248.760     1.000
                                                      0.065    -0.000

   6   3p3/2 -3/2  -2  14      -1.65404590        -2972.706    -1.000
   6   3p3/2 -1/2  -2   3      -1.65407358         -989.470    -0.335
   6   3p1/2 -1/2   1   5      -1.70232778        -5199.389     0.335
   6   3p3/2  1/2  -2   3      -1.65410130          992.349     0.332
   6   3p1/2  1/2   1   3      -1.70229994         5196.488    -0.332
   6   3p3/2  3/2  -2   3      -1.65412904         2972.728     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.110
                                      (S)            -0.111
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04982152     -2023733.312    -0.991
   7   1s1/2  1/2  -1   2    -392.04982032      2023733.310     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00572544      -180157.975    -0.998
   7   2s1/2  1/2  -1   3     -43.00582352       180157.433     0.998
                                                     -0.542     0.000

   7   2p3/2 -3/2  -2   9     -35.60972620       -30275.978    -0.998
   7   2p3/2 -1/2  -2   3     -35.60975169       -10090.735    -0.333
   7   2p1/2 -1/2   1   5     -36.13006564       -53014.374     0.332
   7   2p3/2  1/2  -2   3     -35.60977717        10093.220     0.333
   7   2p1/2  1/2   1   3     -36.13004070        53011.983    -0.332
   7   2p3/2  3/2  -2   2     -35.60980266        30275.886     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94945991       -25408.227    -1.000
   7   3s1/2  1/2  -1   3      -3.94971089        25408.406     1.000
                                                      0.179    -0.000

   7   3p3/2 -3/2  -2  14      -2.03089905        -3604.150    -1.000
   7   3p3/2 -1/2  -2   3      -2.03098011        -1197.400    -0.337
   7   3p1/2 -1/2   1   5      -2.09259327        -6334.541     0.337
   7   3p3/2  1/2  -2   3      -2.03106139         1205.429     0.330
   7   3p1/2  1/2   1   3      -2.09251170         6326.466    -0.330
   7   3p3/2  3/2  -2   3      -2.03114289         3604.197     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.364
                                      (S)            -0.366
  *********************************************************


          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    -430.21574050     -2312161.436    -0.990
   8   1s1/2  1/2  -1   2    -430.21575250      2312161.056     0.990
                                                     -0.380     0.000

   8   2s1/2 -1/2  -1   7     -48.05948535      -209115.912    -0.998
   8   2s1/2  1/2  -1   3     -48.06183559       209102.834     0.998
                                                    -13.078     0.000

   8   2p3/2 -3/2  -2   9     -40.11438389       -35187.724    -0.998
   8   2p3/2 -1/2  -2   3     -40.11499644       -11700.421    -0.335
   8   2p1/2 -1/2   1   5     -40.74920038       -61910.584     0.334
   8   2p3/2  1/2  -2   3     -40.11561015        11757.569     0.330
   8   2p1/2  1/2   1   3     -40.74860025        61855.678    -0.329
   8   2p3/2  3/2  -2   3     -40.11622503        35185.514     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49647879       -29947.273    -1.000
   8   3s1/2  1/2  -1   3      -4.50199803        29952.887     1.000
                                                      5.614    -0.000

   8   3p3/2 -3/2  -2  14      -2.38902015        -4286.514    -1.000
   8   3p3/2 -1/2  -2   4      -2.39072715        -1353.164    -0.393
   8   3p1/2 -1/2   1   5      -2.46945150        -7643.467     0.393
   8   3p3/2  1/2  -2   4      -2.39251195         1522.138     0.269
   8   3p1/2  1/2   1   4      -2.46765861         7473.224    -0.269
   8   3p3/2  3/2  -2   3      -2.39438623         4287.784     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.809
                                      (S)            -7.844
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000550


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318119414
                  INT       -0.0318119414     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000323021
                  INT       -0.0000323021     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007060
                  INT        0.0000007060     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337415154
                  INT       -0.0337415154     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000141710
                  INT       -0.0000141710     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000260067
                  INT       -0.0000260067     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106559867
                  INT       -0.0106559867     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009869334
                  INT       -0.0009869334     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000281943
                  INT        0.0000281943     RAT   1.0000000000
 IT   4  charge   DNS        0.0087848660
                  INT        0.0087848660     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015822033
                  INT       -0.0015822033     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000061498
                  INT        0.0000061498     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323663408
                  INT       -0.0323663408     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000282615
                  INT       -0.0000282615     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002000
                  INT       -0.0000002000     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455678728
                  INT       -0.0455678728     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001867931
                  INT       -0.0001867931     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000112101
                  INT        0.0000112101     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332364241
                  INT       -0.0332364241     RAT   1.0000000000
 IT   7  spin     DNS        0.0002333042
                  INT        0.0002333042     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000179857
                  INT       -0.0000179857     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135049858
                  INT       -0.0135049858     RAT   1.0000000000
 IT   8  spin     DNS        0.0022071178
                  INT        0.0022071178     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000707731
                  INT       -0.0000707731     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000186412
 <SCF>:     TOTDOSEF    32.7670387861  TOTDOSEFX   32.7670387861

 <CHRDNS>:  TOTNOS       9.0000186412  DQ           0.0000186412
 <CHRDNS>:  TOTDOS      32.7670387861  TOTDOSX     32.7670387861


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001864 els.
 E_F CORRECTION     -0.00000057
 NEW FERMI ENERGY    0.69817587


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.59 s     -0.01
  p    1.7075   1.5373    0.0026  -0.0002   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0063   0.0003  -0.00056 -0.00000    -0.00 cor   -0.01
  f    0.3821   0.0600    0.0015   0.0002  -0.00014  0.00000   -0.00
 sum   3.9183   2.9787    0.0105   0.0002  -0.00053 -0.00001    -0.60 v+c   -0.61
 E_band         1.28517239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.54 s      0.19
  p    2.7905   0.6737   -0.0059   0.0000   0.00010 -0.00001    -0.02 ns    -0.00
  d   16.2737   2.5999   -0.1734  -0.0020   0.00807 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  19.6706   3.9028   -0.1781  -0.0019   0.00805 -0.00013    -0.58 v+c   -0.39
 E_band         2.20319190 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.71 s      1.83
  p    2.6293   0.7385   -0.0035  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6078   3.5896   -0.1306  -0.0175   0.00340  0.00028     0.14 cor    1.82
  f    0.3864   0.0636    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  21.8232   4.9964   -0.1328  -0.0180   0.00340  0.00027    -1.58 v+c    0.24
 E_band         2.85271713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.59 s      5.09
  p    2.5784   0.7775   -0.0020  -0.0008   0.00012 -0.00001     0.01 ns    -0.02
  d   18.5998   4.6015    0.1125  -0.0490  -0.01571  0.00048     0.38 cor    5.07
  f    0.3718   0.0607    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.7503   6.0763    0.1118  -0.0502  -0.01570  0.00047    -3.20 v+c    1.86
 E_band         3.49321593 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0439    0.0013   0.0002  -0.00000 -0.00000     0.62 s      0.01
  p    1.6597   1.5402    0.0035   0.0000  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0034  -0.0005   0.00050  0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00008 -0.00000    0.00
 sum   4.2091   3.0034    0.0005  -0.0005   0.00048  0.00000     0.63 v+c    0.63
 E_band         1.27274001 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0015  -0.0000  -0.00000 -0.00000     0.09 s     -0.11
  p    2.4273   0.7100    0.0042  -0.0004  -0.00010  0.00001     0.01 ns     0.00
  d   13.3562   2.5929    0.1014   0.0004  -0.00421  0.00006     0.01 cor   -0.11
  f    0.4032   0.0680   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  16.4207   3.9262    0.1062  -0.0002  -0.00423  0.00007     0.11 v+c    0.00
 E_band         2.17287253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0015   0.0000  -0.00000 -0.00000     0.36 s     -0.37
  p    2.3118   0.7705    0.0043  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.8287   3.5863    0.1459   0.0057  -0.00465 -0.00011    -0.05 cor   -0.36
  f    0.3869   0.0649   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  20.7613   5.0181    0.1509   0.0052  -0.00468 -0.00011     0.32 v+c   -0.04
 E_band         2.81792937 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.81 s     -7.84
  p    2.2892   0.8041    0.0026   0.0009  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.0774   4.6066    0.0318   0.0763   0.02843 -0.00092    -0.67 cor   -7.81
  f    0.3716   0.0620   -0.0007  -0.0002   0.00008 -0.00000    0.00
 sum  23.9766   6.0987    0.0350   0.0778   0.02843 -0.00092     4.13 v+c   -3.68
 E_band         3.46715743 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7670   9.0000             0.0024           -0.00006
 E_band         4.88932066 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978655365447018     
 <SCF>:   QEL    21.902822665898562     
 <SCF>:   QEL    22.996368361087875     
 <SCF>:   QEL    24.076334153375974     
 <SCF>:   QEL    13.003437921994232     
 <SCF>:   QEL    21.926229140617359     
 <SCF>:   QEL    23.018115671441148     
 <SCF>:   QEL    24.098683322136900     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00402   0.00282
       2   721  22  21.90282  -0.09718  -0.00000    1  -0.00402   0.00282
       3   721  23  22.99637  -0.00363   0.00000    1  -0.00402   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00402   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00402  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00402  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00402  -0.00282
       8   721  24  24.09868   0.09868  -0.00000    2   0.00402  -0.00282

     total energy       -3090.29943354

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750713
 *******************************************************************************

     rms-error for type  1:  V =  2.1962D-04     B =  8.0900D-05
     rms-error for type  2:  V =  3.8970D-04     B =  5.3035D-05
     rms-error for type  3:  V =  1.3351D-04     B =  2.9394D-04
     rms-error for type  4:  V =  2.1041D-04     B =  2.1525D-04
     rms-error for type  5:  V =  2.8971D-04     B =  5.8658D-05
     rms-error for type  6:  V =  1.1810D-04     B =  1.7152D-04
     rms-error for type  7:  V =  1.4267D-04     B =  4.1456D-04
     rms-error for type  8:  V =  1.2950D-04     B =  4.3884D-04
     iter.  42     average:  V =  3.8970D-04     B =  4.3884D-04

     execution time for last iteration        11.046 sec


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


 *******************************************************************************
  42 ERR 0.390E-03 0.439E-03 EF  0.69818 -0.00000 D  32.767 M   0.0024  -0.0001
     ETOT      -3090.29943354    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391590     2     2    core     -
          Al     1  13   2  s  1/2      -6.753896     2     4    core     -
          Al     1  13   2  p  1/2      -3.997019
          Al     1  13   2  p  3/2      -3.964689     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629054     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140238     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696022
          Ti     2  22   2  p  3/2     -31.273025     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376487     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692233
          Ti     2  22   3  p  3/2      -1.644097     6    18    core     -

          V      3  23   1  s  1/2    -392.036955     2     2    core     -
          V      3  23   2  s  1/2     -42.992545     2     4    core     -
          V      3  23   2  p  1/2     -36.116870
          V      3  23   2  p  3/2     -35.596579     6    10    core     -
          V      3  23   3  s  1/2      -3.938701     2    12    core     -
          V      3  23   3  p  1/2      -2.082296
          V      3  23   3  p  3/2      -2.020838     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207373     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052724     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740932
          Cr     4  24   2  p  3/2     -40.107340     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492217     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461799
          Cr     4  24   3  p  3/2      -2.385076     6    18    core     -

          Al     5  13   1  s  1/2    -109.404607     2     2    core     -
          Al     5  13   2  s  1/2      -6.763520     2     4    core     -
          Al     5  13   2  p  1/2      -4.006757
          Al     5  13   2  p  3/2      -3.974410     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642440     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154777     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710435
          Ti     6  22   2  p  3/2     -31.287444     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387481     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702316
          Ti     6  22   3  p  3/2      -1.654089     6    18    core     -

          V      7  23   1  s  1/2    -392.049843     2     2    core     -
          V      7  23   2  s  1/2     -43.005784     2     4    core     -
          V      7  23   2  p  1/2     -36.130064
          V      7  23   2  p  3/2     -35.609776     6    10    core     -
          V      7  23   3  s  1/2      -3.949586     2    12    core     -
          V      7  23   3  p  1/2      -2.092553
          V      7  23   3  p  3/2      -2.031021     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215796     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060685     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748927
          Cr     8  24   2  p  3/2     -40.115332     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499241     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468474
          Cr     8  24   3  p  3/2      -2.391706     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39159201      -345272.198    -0.997
   1   1s1/2  1/2  -1   2    -109.39158756       345272.197     0.997
                                                     -0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75389846       -23340.179    -1.000
   1   2s1/2  1/2  -1   2      -6.75389376        23340.175     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96469192        -3544.609    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469017        -1181.697    -0.333
   1   2p1/2 -1/2   1   5      -3.99701789        -6006.254     0.333
   1   2p3/2  1/2  -2   3      -3.96468842         1181.376     0.333
   1   2p1/2  1/2   1   2      -3.99701964         6006.576    -0.333
   1   2p3/2  3/2  -2   2      -3.96468667         3544.609     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    -355.62905395     -1761354.905    -0.992
   2   1s1/2  1/2  -1   1    -355.62905336      1761354.907     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14026076      -154129.114    -0.999
   2   2s1/2  1/2  -1   2     -38.14021497       154129.361     0.999
                                                      0.247    -0.000

   2   2p3/2 -3/2  -2  10     -31.27304291       -25846.235    -0.998
   2   2p3/2 -1/2  -2   4     -31.27303081        -8616.038    -0.333
   2   2p1/2 -1/2   1   5     -31.69601557       -45067.132     0.332
   2   2p3/2  1/2  -2   3     -31.27301871         8614.799     0.333
   2   2p1/2  1/2   1   3     -31.69602744        45068.328    -0.332
   2   2p3/2  3/2  -2   2     -31.27300661        25846.277     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37655153       -21229.346    -1.000
   2   3s1/2  1/2  -1   3      -3.37642153        21229.283     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.64416066        -2968.264    -1.000
   2   3p3/2 -1/2  -2   4      -1.64411830         -991.623    -0.331
   2   3p1/2 -1/2   1   5      -1.69221163        -5188.121     0.331
   2   3p3/2  1/2  -2   3      -1.64407602          987.230     0.336
   2   3p1/2  1/2   1   3      -1.69225402         5192.531    -0.335
   2   3p3/2  3/2  -2   3      -1.64403381         2968.247     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000068

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03695620     -2023733.173    -0.991
   3   1s1/2  1/2  -1   2    -392.03695450      2023733.234     0.991
                                                      0.061    -0.000

   3   2s1/2 -1/2  -1   7     -42.99277962      -180156.354    -0.998
   3   2s1/2  1/2  -1   3     -42.99230969       180158.946     0.998
                                                      2.592    -0.000

   3   2p3/2 -3/2  -2   9     -35.59676424       -30275.792    -0.998
   3   2p3/2 -1/2  -2   3     -35.59664096       -10098.018    -0.332
   3   2p1/2 -1/2   1   5     -36.11680966       -53007.534     0.331
   3   2p3/2  1/2  -2   3     -35.59651774        10086.002     0.333
   3   2p1/2  1/2   1   3     -36.11693030        53019.106    -0.332
   3   2p3/2  3/2  -2   3     -35.59639458        30276.231     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93931096       -25393.943    -1.000
   3   3s1/2  1/2  -1   3      -3.93809182        25393.113     1.000
                                                     -0.830     0.000

   3   3p3/2 -3/2  -2  14      -2.02143426        -3600.681    -1.000
   3   3p3/2 -1/2  -2   4      -2.02103178        -1220.377    -0.316
   3   3p1/2 -1/2   1   5      -2.08210203        -6304.141     0.316
   3   3p3/2  1/2  -2   3      -2.02063455         1181.122     0.350
   3   3p1/2  1/2   1   3      -2.08250050         6343.588    -0.350
   3   3p3/2  3/2  -2   3      -2.02024237         3600.485     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.813
                                      (S)             1.823
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000336

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20737763     -2312159.697    -0.990
   4   1s1/2  1/2  -1   2    -430.20736767      2312159.955     0.990
                                                      0.258    -0.000

   4   2s1/2 -1/2  -1   7     -48.05350069      -209104.463    -0.998
   4   2s1/2  1/2  -1   3     -48.05194822       209113.107     0.998
                                                      8.644    -0.000

   4   2p3/2 -3/2  -2   9     -40.10794885       -35185.743    -0.998
   4   2p3/2 -1/2  -2   3     -40.10754273       -11747.762    -0.331
   4   2p1/2 -1/2   1   5     -40.74073423       -61864.796     0.330
   4   2p3/2  1/2  -2   3     -40.10713712        11709.992     0.334
   4   2p1/2  1/2   1   3     -40.74113087        61901.085    -0.333
   4   2p3/2  3/2  -2   3     -40.10673202        35187.202     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.49403661       -29944.183    -1.000
   4   3s1/2  1/2  -1   3      -4.49039743        29940.357     1.000
                                                     -3.827     0.000

   4   3p3/2 -3/2  -2  14      -2.38684358        -4285.507    -1.000
   4   3p3/2 -1/2  -2   4      -2.38562847        -1487.695    -0.291
   4   3p1/2 -1/2   1   5      -2.46124437        -7503.673     0.291
   4   3p3/2  1/2  -2   4      -2.38445137         1376.502     0.373
   4   3p1/2  1/2   1   4      -2.46242698         7615.729    -0.373
   4   3p3/2  3/2  -2   3      -2.38330892         4284.643     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.053
                                      (S)             5.076
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000396

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40460393      -345274.194    -0.997
   5   1s1/2  1/2  -1   2    -109.40461052       345274.195     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76351660       -23347.318    -1.000
   5   2s1/2  1/2  -1   2      -6.76352291        23347.324     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97440683        -3546.318    -1.000
   5   2p3/2 -1/2  -2   3      -3.97440927        -1181.883    -0.333
   5   2p1/2 -1/2   1   5      -4.00675795        -6009.506     0.333
   5   2p3/2  1/2  -2   2      -3.97441171         1182.330     0.333
   5   2p1/2  1/2   1   3      -4.00675551         6009.058    -0.333
   5   2p3/2  3/2  -2   2      -3.97441415         3546.318     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64244189     -1761353.957    -0.992
   6   1s1/2  1/2  -1   2    -355.64243745      1761353.975     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15476183      -154128.789    -0.999
   6   2s1/2  1/2  -1   2     -38.15479193       154128.601     0.999
                                                     -0.188     0.000

   6   2p3/2 -3/2  -2  10     -31.28743300       -25845.975    -0.998
   6   2p3/2 -1/2  -2   3     -31.28744029        -8614.947    -0.333
   6   2p1/2 -1/2   1   5     -31.71043826       -45067.554     0.332
   6   2p3/2  1/2  -2   2     -31.28744758         8615.692     0.333
   6   2p1/2  1/2   1   2     -31.71043116        45066.842    -0.332
   6   2p3/2  3/2  -2   2     -31.28745487        25845.942     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38743863       -21248.706    -1.000
   6   3s1/2  1/2  -1   3      -3.38752307        21248.771     1.000
                                                      0.065    -0.000

   6   3p3/2 -3/2  -2  14      -1.65404938        -2972.709    -1.000
   6   3p3/2 -1/2  -2   3      -1.65407606         -989.522    -0.335
   6   3p1/2 -1/2   1   5      -1.70232929        -5199.341     0.335
   6   3p3/2  1/2  -2   3      -1.65410277          992.297     0.332
   6   3p1/2  1/2   1   3      -1.70230245         5196.545    -0.332
   6   3p3/2  3/2  -2   3      -1.65412951         2972.731     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.105
                                      (S)            -0.106
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04984351     -2023733.330    -0.991
   7   1s1/2  1/2  -1   2    -392.04984229      2023733.327     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00573363      -180158.010    -0.998
   7   2s1/2  1/2  -1   3     -43.00583479       180157.451     0.998
                                                     -0.560     0.000

   7   2p3/2 -3/2  -2   9     -35.60973613       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.60976242       -10090.698    -0.333
   7   2p1/2 -1/2   1   5     -36.13007728       -53014.422     0.332
   7   2p3/2  1/2  -2   3     -35.60978871        10093.261     0.333
   7   2p1/2  1/2   1   3     -36.13005155        53011.955    -0.332
   7   2p3/2  3/2  -2   2     -35.60981500        30275.890     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94945649       -25408.231    -1.000
   7   3s1/2  1/2  -1   3      -3.94971540        25408.415     1.000
                                                      0.185    -0.000

   7   3p3/2 -3/2  -2  14      -2.03089569        -3604.150    -1.000
   7   3p3/2 -1/2  -2   3      -2.03097933        -1197.274    -0.337
   7   3p1/2 -1/2   1   5      -2.09259513        -6334.670     0.337
   7   3p3/2  1/2  -2   3      -2.03106319         1205.558     0.330
   7   3p1/2  1/2   1   3      -2.09251096         6326.338    -0.329
   7   3p3/2  3/2  -2   3      -2.03114729         3604.199     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.375
                                      (S)            -0.377
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000044

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21579043     -2312161.469    -0.990
   8   1s1/2  1/2  -1   2    -430.21580239      2312161.090     0.990
                                                     -0.379     0.000

   8   2s1/2 -1/2  -1   7     -48.05951180      -209115.965    -0.998
   8   2s1/2  1/2  -1   3     -48.06185897       209102.904     0.998
                                                    -13.061     0.000

   8   2p3/2 -3/2  -2   9     -40.11441313       -35187.735    -0.998
   8   2p3/2 -1/2  -2   3     -40.11502488       -11700.462    -0.335
   8   2p1/2 -1/2   1   5     -40.74922828       -61910.571     0.334
   8   2p3/2  1/2  -2   3     -40.11563779        11757.536     0.330
   8   2p1/2  1/2   1   3     -40.74862893        61855.737    -0.329
   8   2p3/2  3/2  -2   3     -40.11625186        35185.529     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49648524       -29947.297    -1.000
   8   3s1/2  1/2  -1   3      -4.50199697        29952.908     1.000
                                                      5.611    -0.000

   8   3p3/2 -3/2  -2  14      -2.38902637        -4286.519    -1.000
   8   3p3/2 -1/2  -2   4      -2.39073111        -1353.259    -0.393
   8   3p1/2 -1/2   1   5      -2.46945262        -7643.381     0.393
   8   3p3/2  1/2  -2   4      -2.39251344         1521.998     0.269
   8   3p1/2  1/2   1   4      -2.46766219         7473.373    -0.269
   8   3p3/2  3/2  -2   3      -2.39438501         4287.788     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.795
                                      (S)            -7.830
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000549


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318119313
                  INT       -0.0318119313     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000323383
                  INT       -0.0000323383     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007094
                  INT        0.0000007094     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337417254
                  INT       -0.0337417254     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000141053
                  INT       -0.0000141053     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000260218
                  INT       -0.0000260218     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106561624
                  INT       -0.0106561624     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009847720
                  INT       -0.0009847720     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000280550
                  INT        0.0000280550     RAT   1.0000000000
 IT   4  charge   DNS        0.0087847689
                  INT        0.0087847689     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015795431
                  INT       -0.0015795431     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000061042
                  INT        0.0000061042     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323663312
                  INT       -0.0323663312     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000282602
                  INT       -0.0000282602     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001976
                  INT       -0.0000001976     RAT   0.9999999999
 IT   6  charge   DNS       -0.0455679486
                  INT       -0.0455679486     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001870922
                  INT       -0.0001870922     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000111812
                  INT        0.0000111812     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332366389
                  INT       -0.0332366389     RAT   1.0000000000
 IT   7  spin     DNS        0.0002338875
                  INT        0.0002338875     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000180955
                  INT       -0.0000180955     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135045314
                  INT       -0.0135045314     RAT   1.0000000000
 IT   8  spin     DNS        0.0022024513
                  INT        0.0022024513     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000707063
                  INT       -0.0000707063     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000188838
 <SCF>:     TOTDOSEF    32.7670985869  TOTDOSEFX   32.7670985869

 <CHRDNS>:  TOTNOS       9.0000188838  DQ           0.0000188838
 <CHRDNS>:  TOTDOS      32.7670985869  TOTDOSX     32.7670985869


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001888 els.
 E_F CORRECTION     -0.00000058
 NEW FERMI ENERGY    0.69817530


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.59 s     -0.01
  p    1.7075   1.5373    0.0025  -0.0002   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0063   0.0003  -0.00056 -0.00000    -0.00 cor   -0.01
  f    0.3821   0.0600    0.0015   0.0002  -0.00014  0.00000   -0.00
 sum   3.9183   2.9787    0.0104   0.0002  -0.00053 -0.00001    -0.60 v+c   -0.61
 E_band         1.28517074 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.54 s      0.19
  p    2.7905   0.6737   -0.0059   0.0000   0.00010 -0.00001    -0.02 ns    -0.00
  d   16.2737   2.5999   -0.1732  -0.0020   0.00806 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  19.6706   3.9028   -0.1779  -0.0019   0.00804 -0.00013    -0.58 v+c   -0.39
 E_band         2.20318772 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.70 s      1.82
  p    2.6293   0.7385   -0.0036  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6078   3.5896   -0.1306  -0.0175   0.00341  0.00028     0.14 cor    1.81
  f    0.3864   0.0636    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  21.8232   4.9964   -0.1329  -0.0179   0.00341  0.00027    -1.58 v+c    0.24
 E_band         2.85271350 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.59 s      5.08
  p    2.5784   0.7775   -0.0021  -0.0008   0.00012 -0.00001     0.01 ns    -0.02
  d   18.5998   4.6015    0.1120  -0.0489  -0.01565  0.00047     0.38 cor    5.05
  f    0.3718   0.0607    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.7503   6.0763    0.1113  -0.0501  -0.01565  0.00047    -3.20 v+c    1.85
 E_band         3.49321250 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0439    0.0013   0.0002  -0.00000 -0.00000     0.61 s      0.01
  p    1.6597   1.5402    0.0035   0.0000  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0034  -0.0005   0.00050  0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00008 -0.00000    0.00
 sum   4.2091   3.0034    0.0005  -0.0005   0.00048  0.00000     0.62 v+c    0.63
 E_band         1.27273800 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0015  -0.0000  -0.00000 -0.00000     0.08 s     -0.11
  p    2.4273   0.7100    0.0041  -0.0004  -0.00010  0.00001     0.01 ns     0.00
  d   13.3562   2.5929    0.1010   0.0004  -0.00420  0.00006     0.01 cor   -0.11
  f    0.4032   0.0680   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  16.4207   3.9262    0.1058  -0.0002  -0.00423  0.00007     0.11 v+c    0.00
 E_band         2.17287119 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0015   0.0000  -0.00000 -0.00000     0.36 s     -0.38
  p    2.3118   0.7705    0.0043  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.8287   3.5863    0.1456   0.0058  -0.00463 -0.00011    -0.05 cor   -0.38
  f    0.3869   0.0649   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  20.7613   5.0181    0.1506   0.0053  -0.00466 -0.00011     0.32 v+c   -0.05
 E_band         2.81792076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.80 s     -7.83
  p    2.2892   0.8041    0.0026   0.0009  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.0775   4.6066    0.0317   0.0762   0.02839 -0.00092    -0.67 cor   -7.80
  f    0.3716   0.0620   -0.0007  -0.0002   0.00008 -0.00000    0.00
 sum  23.9766   6.0987    0.0349   0.0777   0.02838 -0.00092     4.12 v+c   -3.68
 E_band         3.46716724 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7671   9.0000             0.0025           -0.00006
 E_band         4.88931694 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978654934941748     
 <SCF>:   QEL    21.902817451463985     
 <SCF>:   QEL    22.996365768667506     
 <SCF>:   QEL    24.076332761596994     
 <SCF>:   QEL    13.003436146114193     
 <SCF>:   QEL    21.926229377669621     
 <SCF>:   QEL    23.018104757179678     
 <SCF>:   QEL    24.098704581201616     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97865  -0.02135  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90282  -0.09718   0.00000    1  -0.00403   0.00282
       3   721  23  22.99637  -0.00363   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01810   0.01810  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943352

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750713
 *******************************************************************************

     rms-error for type  1:  V =  2.0517D-04     B =  7.7610D-05
     rms-error for type  2:  V =  3.3319D-04     B =  4.9436D-05
     rms-error for type  3:  V =  1.2451D-04     B =  2.8680D-04
     rms-error for type  4:  V =  1.9578D-04     B =  2.1619D-04
     rms-error for type  5:  V =  2.5854D-04     B =  5.6066D-05
     rms-error for type  6:  V =  1.0105D-04     B =  1.6617D-04
     rms-error for type  7:  V =  2.6226D-04     B =  4.0267D-04
     rms-error for type  8:  V =  2.2202D-04     B =  4.2981D-04
     iter.  43     average:  V =  3.3319D-04     B =  4.2981D-04

     execution time for last iteration        11.054 sec


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


 *******************************************************************************
  43 ERR 0.333E-03 0.430E-03 EF  0.69818 -0.00000 D  32.767 M   0.0025  -0.0001
     ETOT      -3090.29943352    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391599     2     2    core     -
          Al     1  13   2  s  1/2      -6.753898     2     4    core     -
          Al     1  13   2  p  1/2      -3.997021
          Al     1  13   2  p  3/2      -3.964691     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629085     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696040
          Ti     2  22   2  p  3/2     -31.273043     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376489     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692235
          Ti     2  22   3  p  3/2      -1.644100     6    18    core     -

          V      3  23   1  s  1/2    -392.036980     2     2    core     -
          V      3  23   2  s  1/2     -42.992557     2     4    core     -
          V      3  23   2  p  1/2     -36.116884
          V      3  23   2  p  3/2     -35.596594     6    10    core     -
          V      3  23   3  s  1/2      -3.938703     2    12    core     -
          V      3  23   3  p  1/2      -2.082298
          V      3  23   3  p  3/2      -2.020840     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207415     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052745     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740956
          Cr     4  24   2  p  3/2     -40.107364     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492218     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461801
          Cr     4  24   3  p  3/2      -2.385078     6    18    core     -

          Al     5  13   1  s  1/2    -109.404613     2     2    core     -
          Al     5  13   2  s  1/2      -6.763521     2     4    core     -
          Al     5  13   2  p  1/2      -4.006758
          Al     5  13   2  p  3/2      -3.974412     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642464     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154789     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710448
          Ti     6  22   2  p  3/2     -31.287457     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387483     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702318
          Ti     6  22   3  p  3/2      -1.654091     6    18    core     -

          V      7  23   1  s  1/2    -392.049863     2     2    core     -
          V      7  23   2  s  1/2     -43.005794     2     4    core     -
          V      7  23   2  p  1/2     -36.130075
          V      7  23   2  p  3/2     -35.609786     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092554
          V      7  23   3  p  3/2      -2.031022     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215840     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060707     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748952
          Cr     8  24   2  p  3/2     -40.115357     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499242     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468475
          Cr     8  24   3  p  3/2      -2.391707     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39160102      -345272.208    -0.997
   1   1s1/2  1/2  -1   2    -109.39159647       345272.208     0.997
                                                     -0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390007       -23340.182    -1.000
   1   2s1/2  1/2  -1   2      -6.75389525        23340.178     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96469374        -3544.610    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469194        -1181.702    -0.333
   1   2p1/2 -1/2   1   5      -3.99701962        -6006.252     0.333
   1   2p3/2  1/2  -2   3      -3.96469013         1181.371     0.333
   1   2p1/2  1/2   1   2      -3.99702142         6006.582    -0.333
   1   2p3/2  3/2  -2   2      -3.96468833         3544.610     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    -355.62908569     -1761354.925    -0.992
   2   1s1/2  1/2  -1   1    -355.62908513      1761354.926     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14027779      -154129.146    -0.999
   2   2s1/2  1/2  -1   2     -38.14023198       154129.394     0.999
                                                      0.247    -0.000

   2   2p3/2 -3/2  -2  10     -31.27306164       -25846.242    -0.998
   2   2p3/2 -1/2  -2   4     -31.27304953        -8616.041    -0.333
   2   2p1/2 -1/2   1   5     -31.69603441       -45067.144     0.332
   2   2p3/2  1/2  -2   3     -31.27303742         8614.802     0.333
   2   2p1/2  1/2   1   3     -31.69604628        45068.340    -0.332
   2   2p3/2  3/2  -2   2     -31.27302532        25846.284     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37655436       -21229.366    -1.000
   2   3s1/2  1/2  -1   3      -3.37642429        21229.303     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.64416300        -2968.268    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412063         -991.626    -0.331
   2   3p1/2 -1/2   1   5      -1.69221400        -5188.127     0.331
   2   3p3/2  1/2  -2   3      -1.64407833          987.231     0.336
   2   3p1/2  1/2   1   3      -1.69225642         5192.539    -0.335
   2   3p3/2  3/2  -2   3      -1.64403610         2968.251     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000068

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03698080     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.03697911      2023733.250     0.991
                                                      0.061    -0.000

   3   2s1/2 -1/2  -1   7     -42.99279144      -180156.387    -0.998
   3   2s1/2  1/2  -1   3     -42.99232356       180158.967     0.998
                                                      2.581    -0.000

   3   2p3/2 -3/2  -2   9     -35.59677767       -30275.799    -0.998
   3   2p3/2 -1/2  -2   3     -35.59665493       -10097.994    -0.332
   3   2p1/2 -1/2   1   5     -36.11682427       -53007.569     0.331
   3   2p3/2  1/2  -2   3     -35.59653225        10086.030     0.333
   3   2p1/2  1/2   1   3     -36.11694439        53019.091    -0.332
   3   2p3/2  3/2  -2   3     -35.59640963        30276.236     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93930989       -25393.955    -1.000
   3   3s1/2  1/2  -1   3      -3.93809606        25393.129     1.000
                                                     -0.826     0.000

   3   3p3/2 -3/2  -2  14      -2.02143304        -3600.683    -1.000
   3   3p3/2 -1/2  -2   4      -2.02103234        -1220.287    -0.316
   3   3p1/2 -1/2   1   5      -2.08210428        -6304.237     0.316
   3   3p3/2  1/2  -2   3      -2.02063684         1181.203     0.350
   3   3p1/2  1/2   1   3      -2.08250101         6343.512    -0.350
   3   3p3/2  3/2  -2   3      -2.02024634         3600.488     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.805
                                      (S)             1.815
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000335

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20741951     -2312159.725    -0.990
   4   1s1/2  1/2  -1   2    -430.20740956      2312159.983     0.990
                                                      0.258    -0.000

   4   2s1/2 -1/2  -1   7     -48.05351889      -209104.529    -0.998
   4   2s1/2  1/2  -1   3     -48.05197121       209113.145     0.998
                                                      8.617    -0.000

   4   2p3/2 -3/2  -2   9     -40.10797024       -35185.756    -0.998
   4   2p3/2 -1/2  -2   3     -40.10756537       -11747.708    -0.331
   4   2p1/2 -1/2   1   5     -40.74075832       -61864.872     0.330
   4   2p3/2  1/2  -2   3     -40.10716101        11710.054     0.334
   4   2p1/2  1/2   1   3     -40.74115374        61901.049    -0.333
   4   2p3/2  3/2  -2   3     -40.10675716        35187.211     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.49403262       -29944.195    -1.000
   4   3s1/2  1/2  -1   3      -4.49040432        29940.384     1.000
                                                     -3.811     0.000

   4   3p3/2 -3/2  -2  14      -2.38683966        -4285.509    -1.000
   4   3p3/2 -1/2  -2   4      -2.38562825        -1487.510    -0.291
   4   3p1/2 -1/2   1   5      -2.46124727        -7503.868     0.291
   4   3p3/2  1/2  -2   4      -2.38445462         1376.646     0.373
   4   3p1/2  1/2   1   4      -2.46242638         7615.592    -0.373
   4   3p3/2  3/2  -2   3      -2.38331544         4284.649     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.041
                                      (S)             5.064
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000395

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40461014      -345274.203    -0.997
   5   1s1/2  1/2  -1   2    -109.40461662       345274.204     0.997
                                                      0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.76351784       -23347.318    -1.000
   5   2s1/2  1/2  -1   2      -6.76352402        23347.323     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97440811        -3546.319    -1.000
   5   2p3/2 -1/2  -2   3      -3.97441050        -1181.887    -0.333
   5   2p1/2 -1/2   1   5      -4.00675913        -6009.502     0.333
   5   2p3/2  1/2  -2   2      -3.97441288         1182.325     0.333
   5   2p1/2  1/2   1   3      -4.00675674         6009.064    -0.333
   5   2p3/2  3/2  -2   2      -3.97441527         3546.319     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64246647     -1761353.975    -0.992
   6   1s1/2  1/2  -1   2    -355.64246207      1761353.993     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15477410      -154128.813    -0.999
   6   2s1/2  1/2  -1   2     -38.15480324       154128.630     0.999
                                                     -0.183     0.000

   6   2p3/2 -3/2  -2  10     -31.28744659       -25845.981    -0.998
   6   2p3/2 -1/2  -2   3     -31.28745363        -8614.962    -0.333
   6   2p1/2 -1/2   1   5     -31.71045146       -45067.552     0.332
   6   2p3/2  1/2  -2   2     -31.28746067         8615.681     0.333
   6   2p1/2  1/2   1   2     -31.71044460        45066.864    -0.332
   6   2p3/2  3/2  -2   2     -31.28746772        25845.949     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38744200       -21248.717    -1.000
   6   3s1/2  1/2  -1   3      -3.38752358        21248.780     1.000
                                                      0.064    -0.000

   6   3p3/2 -3/2  -2  14      -1.65405252        -2972.711    -1.000
   6   3p3/2 -1/2  -2   3      -1.65407826         -989.572    -0.335
   6   3p1/2 -1/2   1   5      -1.70233058        -5199.296     0.335
   6   3p3/2  1/2  -2   3      -1.65410403          992.249     0.332
   6   3p1/2  1/2   1   3      -1.70230468         5196.597    -0.332
   6   3p3/2  3/2  -2   3      -1.65412983         2972.732     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.101
                                      (S)            -0.101
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04986410     -2023733.346    -0.991
   7   1s1/2  1/2  -1   2    -392.04986287      2023733.343     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00574159      -180158.043    -0.998
   7   2s1/2  1/2  -1   3     -43.00584562       180157.467     0.998
                                                     -0.576     0.000

   7   2p3/2 -3/2  -2   9     -35.60974569       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.60977273       -10090.663    -0.333
   7   2p1/2 -1/2   1   5     -36.13008843       -53014.466     0.332
   7   2p3/2  1/2  -2   3     -35.60979977        10093.300     0.333
   7   2p1/2  1/2   1   3     -36.13006197        53011.929    -0.332
   7   2p3/2  3/2  -2   2     -35.60982681        30275.894     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94945371       -25408.234    -1.000
   7   3s1/2  1/2  -1   3      -3.94972007        25408.424     1.000
                                                      0.190    -0.000

   7   3p3/2 -3/2  -2  14      -2.03089297        -3604.151    -1.000
   7   3p3/2 -1/2  -2   3      -2.03097902        -1197.156    -0.337
   7   3p1/2 -1/2   1   5      -2.09259729        -6334.791     0.337
   7   3p3/2  1/2  -2   3      -2.03106530         1205.680     0.329
   7   3p1/2  1/2   1   3      -2.09251069         6326.218    -0.329
   7   3p3/2  3/2  -2   3      -2.03115183         3604.201     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.386
                                      (S)            -0.388
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21583438     -2312161.499    -0.990
   8   1s1/2  1/2  -1   2    -430.21584632      2312161.120     0.990
                                                     -0.379     0.000

   8   2s1/2 -1/2  -1   7     -48.05953450      -209116.012    -0.998
   8   2s1/2  1/2  -1   3     -48.06187874       209102.967     0.998
                                                    -13.046     0.000

   8   2p3/2 -3/2  -2   9     -40.11443833       -35187.746    -0.998
   8   2p3/2 -1/2  -2   3     -40.11504932       -11700.502    -0.335
   8   2p1/2 -1/2   1   5     -40.74925219       -61910.557     0.334
   8   2p3/2  1/2  -2   3     -40.11566146        11757.504     0.330
   8   2p1/2  1/2   1   3     -40.74865360        61855.792    -0.329
   8   2p3/2  3/2  -2   3     -40.11627476        35185.542     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49649014       -29947.317    -1.000
   8   3s1/2  1/2  -1   3      -4.50199472        29952.925     1.000
                                                      5.608    -0.000

   8   3p3/2 -3/2  -2  14      -2.38903109        -4286.523    -1.000
   8   3p3/2 -1/2  -2   4      -2.39073369        -1353.350    -0.393
   8   3p1/2 -1/2   1   5      -2.46945248        -7643.298     0.393
   8   3p3/2  1/2  -2   4      -2.39251368         1521.865     0.269
   8   3p1/2  1/2   1   4      -2.46766440         7473.515    -0.269
   8   3p3/2  3/2  -2   3      -2.39438265         4287.791     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.782
                                      (S)            -7.816
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000548


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318118983
                  INT       -0.0318118983     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000323723
                  INT       -0.0000323723     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007126
                  INT        0.0000007126     RAT   0.9999999999
 IT   2  charge   DNS       -0.0337418904
                  INT       -0.0337418904     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000140273
                  INT       -0.0000140273     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000260364
                  INT       -0.0000260364     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106561645
                  INT       -0.0106561645     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009827166
                  INT       -0.0009827166     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000279230
                  INT        0.0000279230     RAT   1.0000000000
 IT   4  charge   DNS        0.0087849144
                  INT        0.0087849144     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015770147
                  INT       -0.0015770147     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000060610
                  INT        0.0000060610     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323663046
                  INT       -0.0323663046     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000282577
                  INT       -0.0000282577     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001954
                  INT       -0.0000001954     RAT   0.9999999999
 IT   6  charge   DNS       -0.0455679709
                  INT       -0.0455679709     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001873703
                  INT       -0.0001873703     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000111542
                  INT        0.0000111542     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332365699
                  INT       -0.0332365699     RAT   1.0000000000
 IT   7  spin     DNS        0.0002344273
                  INT        0.0002344273     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000181979
                  INT       -0.0000181979     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135046718
                  INT       -0.0135046718     RAT   1.0000000000
 IT   8  spin     DNS        0.0021980265
                  INT        0.0021980265     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000706457
                  INT       -0.0000706457     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000135948
 <SCF>:     TOTDOSEF    32.7671958294  TOTDOSEFX   32.7671958294

 <CHRDNS>:  TOTNOS       9.0000135948  DQ           0.0000135948
 <CHRDNS>:  TOTDOS      32.7671958294  TOTDOSX     32.7671958294


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001359 els.
 E_F CORRECTION     -0.00000041
 NEW FERMI ENERGY    0.69817488


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.59 s     -0.00
  p    1.7075   1.5373    0.0025  -0.0002   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0062   0.0003  -0.00056 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0015   0.0002  -0.00014  0.00000   -0.00
 sum   3.9183   2.9787    0.0104   0.0001  -0.00053 -0.00001    -0.60 v+c   -0.61
 E_band         1.28516968 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.54 s      0.19
  p    2.7905   0.6737   -0.0059   0.0000   0.00010 -0.00001    -0.02 ns    -0.00
  d   16.2738   2.5999   -0.1731  -0.0020   0.00804 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  19.6707   3.9028   -0.1778  -0.0019   0.00802 -0.00013    -0.58 v+c   -0.39
 E_band         2.20318626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.70 s      1.82
  p    2.6293   0.7385   -0.0036  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6079   3.5896   -0.1306  -0.0174   0.00342  0.00028     0.14 cor    1.81
  f    0.3864   0.0636    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  21.8233   4.9964   -0.1329  -0.0178   0.00342  0.00027    -1.57 v+c    0.23
 E_band         2.85271273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.58 s      5.06
  p    2.5784   0.7775   -0.0021  -0.0008   0.00012 -0.00001     0.01 ns    -0.02
  d   18.5999   4.6015    0.1116  -0.0488  -0.01561  0.00047     0.38 cor    5.04
  f    0.3718   0.0607    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.7504   6.0763    0.1108  -0.0500  -0.01561  0.00047    -3.20 v+c    1.84
 E_band         3.49321117 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0439    0.0013   0.0002  -0.00000 -0.00000     0.61 s      0.01
  p    1.6597   1.5402    0.0034   0.0000  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0034  -0.0005   0.00050  0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00008 -0.00000    0.00
 sum   4.2091   3.0034    0.0005  -0.0005   0.00048  0.00000     0.62 v+c    0.63
 E_band         1.27273672 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0015  -0.0000  -0.00000 -0.00000     0.08 s     -0.10
  p    2.4273   0.7100    0.0041  -0.0004  -0.00010  0.00001     0.01 ns     0.00
  d   13.3562   2.5929    0.1007   0.0004  -0.00419  0.00006     0.01 cor   -0.10
  f    0.4032   0.0680   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  16.4208   3.9262    0.1055  -0.0002  -0.00422  0.00007     0.10 v+c    0.00
 E_band         2.17287129 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0014   0.0000  -0.00000 -0.00000     0.37 s     -0.39
  p    2.3118   0.7705    0.0042  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.8288   3.5863    0.1454   0.0058  -0.00460 -0.00011    -0.05 cor   -0.39
  f    0.3869   0.0649   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  20.7614   5.0181    0.1502   0.0053  -0.00464 -0.00011     0.33 v+c   -0.06
 E_band         2.81792037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.79 s     -7.82
  p    2.2893   0.8041    0.0025   0.0009  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.0776   4.6066    0.0316   0.0760   0.02835 -0.00091    -0.67 cor   -7.78
  f    0.3716   0.0620   -0.0007  -0.0002   0.00008 -0.00000    0.00
 sum  23.9767   6.0987    0.0348   0.0775   0.02834 -0.00092     4.11 v+c   -3.67
 E_band         3.46716213 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7672   9.0000             0.0025           -0.00007
 E_band         4.88931433 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978655079214718     
 <SCF>:   QEL    21.902815998030938     
 <SCF>:   QEL    22.996366869689187     
 <SCF>:   QEL    24.076333535945128     
 <SCF>:   QEL    13.003435502678739     
 <SCF>:   QEL    21.926231403615322     
 <SCF>:   QEL    23.018107360379712     
 <SCF>:   QEL    24.098698034042062     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90282  -0.09718   0.00000    1  -0.00403   0.00282
       3   721  23  22.99637  -0.00363  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01811   0.01811  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943350

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750713
 *******************************************************************************

     rms-error for type  1:  V =  1.9253D-04     B =  7.4556D-05
     rms-error for type  2:  V =  2.9936D-04     B =  4.6146D-05
     rms-error for type  3:  V =  1.2194D-04     B =  2.8016D-04
     rms-error for type  4:  V =  1.8301D-04     B =  2.1730D-04
     rms-error for type  5:  V =  2.4141D-04     B =  5.3672D-05
     rms-error for type  6:  V =  1.1758D-04     B =  1.6116D-04
     rms-error for type  7:  V =  2.2068D-04     B =  3.9155D-04
     rms-error for type  8:  V =  1.5841D-04     B =  4.2146D-04
     iter.  44     average:  V =  2.9936D-04     B =  4.2146D-04

     execution time for last iteration        11.055 sec


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


 *******************************************************************************
  44 ERR 0.299E-03 0.421E-03 EF  0.69817 -0.00000 D  32.767 M   0.0025  -0.0001
     ETOT      -3090.29943350    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391652     2     2    core     -
          Al     1  13   2  s  1/2      -6.753907     2     4    core     -
          Al     1  13   2  p  1/2      -3.997031
          Al     1  13   2  p  3/2      -3.964701     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629272     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140354     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696151
          Ti     2  22   2  p  3/2     -31.273153     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376505     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692248
          Ti     2  22   3  p  3/2      -1.644112     6    18    core     -

          V      3  23   1  s  1/2    -392.037124     2     2    core     -
          V      3  23   2  s  1/2     -42.992632     2     4    core     -
          V      3  23   2  p  1/2     -36.116967
          V      3  23   2  p  3/2     -35.596676     6    10    core     -
          V      3  23   3  s  1/2      -3.938711     2    12    core     -
          V      3  23   3  p  1/2      -2.082305
          V      3  23   3  p  3/2      -2.020846     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207662     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052865     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741093
          Cr     4  24   2  p  3/2     -40.107500     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492225     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461807
          Cr     4  24   3  p  3/2      -2.385084     6    18    core     -

          Al     5  13   1  s  1/2    -109.404651     2     2    core     -
          Al     5  13   2  s  1/2      -6.763528     2     4    core     -
          Al     5  13   2  p  1/2      -4.006765
          Al     5  13   2  p  3/2      -3.974419     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642608     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154856     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710525
          Ti     6  22   2  p  3/2     -31.287533     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387493     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702327
          Ti     6  22   3  p  3/2      -1.654100     6    18    core     -

          V      7  23   1  s  1/2    -392.049985     2     2    core     -
          V      7  23   2  s  1/2     -43.005849     2     4    core     -
          V      7  23   2  p  1/2     -36.130138
          V      7  23   2  p  3/2     -35.609849     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092558
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216101     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060832     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749096
          Cr     8  24   2  p  3/2     -40.115499     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499250     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468483
          Cr     8  24   3  p  3/2      -2.391714     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39165474      -345272.270    -0.997
   1   1s1/2  1/2  -1   2    -109.39164956       345272.270     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390948       -23340.198    -1.000
   1   2s1/2  1/2  -1   2      -6.75390395        23340.194     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96470438        -3544.616    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470228        -1181.731    -0.333
   1   2p1/2 -1/2   1   5      -3.99702973        -6006.234     0.333
   1   2p3/2  1/2  -2   3      -3.96470018         1181.346     0.333
   1   2p1/2  1/2   1   2      -3.99703183         6006.620    -0.333
   1   2p3/2  3/2  -2   2      -3.96469808         3544.616     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    -355.62927224     -1761355.038    -0.992
   2   1s1/2  1/2  -1   1    -355.62927181      1761355.039     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14037724      -154129.335    -0.999
   2   2s1/2  1/2  -1   2     -38.14033126       154129.584     0.999
                                                      0.249    -0.000

   2   2p3/2 -3/2  -2  10     -31.27317109       -25846.283    -0.998
   2   2p3/2 -1/2  -2   4     -31.27315896        -8616.056    -0.333
   2   2p1/2 -1/2   1   5     -31.69614457       -45067.214     0.332
   2   2p3/2  1/2  -2   3     -31.27314684         8614.814     0.333
   2   2p1/2  1/2   1   3     -31.69615646        45068.413    -0.332
   2   2p3/2  3/2  -2   2     -31.27313471        25846.326     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37657022       -21229.480    -1.000
   2   3s1/2  1/2  -1   3      -3.37643972        21229.417     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.64417610        -2968.292    -1.000
   2   3p3/2 -1/2  -2   4      -1.64413361         -991.640    -0.331
   2   3p1/2 -1/2   1   5      -1.69222726        -5188.161     0.331
   2   3p3/2  1/2  -2   3      -1.64409119          987.233     0.336
   2   3p1/2  1/2   1   3      -1.69226980         5192.585    -0.335
   2   3p3/2  3/2  -2   3      -1.64404885         2968.274     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03712479     -2023733.287    -0.991
   3   1s1/2  1/2  -1   2    -392.03712309      2023733.346     0.991
                                                      0.059    -0.000

   3   2s1/2 -1/2  -1   7     -42.99285921      -180156.585    -0.998
   3   2s1/2  1/2  -1   3     -42.99240421       180159.094     0.998
                                                      2.509    -0.000

   3   2p3/2 -3/2  -2   9     -35.59685508       -30275.840    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673572       -10097.841    -0.332
   3   2p1/2 -1/2   1   5     -36.11690905       -53007.788     0.331
   3   2p3/2  1/2  -2   3     -35.59661641        10086.206     0.333
   3   2p1/2  1/2   1   3     -36.11702587        53018.993    -0.332
   3   2p3/2  3/2  -2   3     -35.59649716        30276.265     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93930113       -25394.020    -1.000
   3   3s1/2  1/2  -1   3      -3.93812067        25393.218     1.000
                                                     -0.802     0.000

   3   3p3/2 -3/2  -2  14      -2.02142347        -3600.696    -1.000
   3   3p3/2 -1/2  -2   4      -2.02103392        -1219.725    -0.316
   3   3p1/2 -1/2   1   5      -2.08211646        -6304.833     0.316
   3   3p3/2  1/2  -2   3      -2.02064928         1181.716     0.350
   3   3p1/2  1/2   1   3      -2.08250229         6343.028    -0.350
   3   3p3/2  3/2  -2   3      -2.02026939         3600.506     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.756
                                      (S)             1.766
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000325

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20766646     -2312159.895    -0.990
   4   1s1/2  1/2  -1   2    -430.20765661      2312160.147     0.990
                                                      0.252    -0.000

   4   2s1/2 -1/2  -1   7     -48.05362409      -209104.926    -0.998
   4   2s1/2  1/2  -1   3     -48.05210665       209113.371     0.998
                                                      8.445    -0.000

   4   2p3/2 -3/2  -2   9     -40.10809458       -35185.837    -0.998
   4   2p3/2 -1/2  -2   3     -40.10769762       -11747.361    -0.331
   4   2p1/2 -1/2   1   5     -40.74089966       -61865.343     0.330
   4   2p3/2  1/2  -2   3     -40.10730115        11710.441     0.334
   4   2p1/2  1/2   1   3     -40.74128738        61900.815    -0.333
   4   2p3/2  3/2  -2   3     -40.10690516        35187.263     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49400518       -29944.255    -1.000
   4   3s1/2  1/2  -1   3      -4.49044566        29940.544     1.000
                                                     -3.711     0.000

   4   3p3/2 -3/2  -2  14      -2.38681280        -4285.519    -1.000
   4   3p3/2 -1/2  -2   4      -2.38562476        -1486.339    -0.292
   4   3p1/2 -1/2   1   5      -2.46126351        -7505.096     0.292
   4   3p3/2  1/2  -2   4      -2.38447306         1377.555     0.372
   4   3p1/2  1/2   1   4      -2.46242055         7614.716    -0.372
   4   3p3/2  3/2  -2   3      -2.38335457         4284.681     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.965
                                      (S)             4.987
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000389

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40464782      -345274.255    -0.997
   5   1s1/2  1/2  -1   2    -109.40465359       345274.258     0.997
                                                      0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.76352547       -23347.317    -1.000
   5   2s1/2  1/2  -1   2      -6.76353087        23347.322     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441601        -3546.320    -1.000
   5   2p3/2 -1/2  -2   3      -3.97441807        -1181.917    -0.333
   5   2p1/2 -1/2   1   5      -4.00676641        -6009.475     0.333
   5   2p3/2  1/2  -2   2      -3.97442014         1182.296     0.333
   5   2p1/2  1/2   1   3      -4.00676435         6009.096    -0.333
   5   2p3/2  3/2  -2   2      -3.97442220         3546.321     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    -355.64261029     -1761354.080    -0.992
   6   1s1/2  1/2  -1   2    -355.64260613      1761354.097     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15484489      -154128.952    -0.999
   6   2s1/2  1/2  -1   2     -38.15486802       154128.804     0.999
                                                     -0.148     0.000

   6   2p3/2 -3/2  -2  10     -31.28752521       -25846.012    -0.998
   6   2p3/2 -1/2  -2   3     -31.28753071        -8615.052    -0.333
   6   2p1/2 -1/2   1   5     -31.71052763       -45067.535     0.332
   6   2p3/2  1/2  -2   2     -31.28753620         8615.614     0.333
   6   2p1/2  1/2   1   2     -31.71052229        45067.000    -0.332
   6   2p3/2  3/2  -2   2     -31.28754169        25845.986     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38746077       -21248.775    -1.000
   6   3s1/2  1/2  -1   3      -3.38752457        21248.833     1.000
                                                      0.058    -0.000

   6   3p3/2 -3/2  -2  14      -1.65406999        -2972.723    -1.000
   6   3p3/2 -1/2  -2   3      -1.65408991         -989.877    -0.334
   6   3p1/2 -1/2   1   5      -1.70233657        -5199.014     0.334
   6   3p3/2  1/2  -2   3      -1.65410985          991.949     0.332
   6   3p1/2  1/2   1   3      -1.70231652         5196.922    -0.332
   6   3p3/2  3/2  -2   3      -1.65412981         2972.743     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.072
                                      (S)            -0.073
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000014

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04998574     -2023733.444    -0.991
   7   1s1/2  1/2  -1   2    -392.04998445      2023733.439     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00578755      -180158.240    -0.998
   7   2s1/2  1/2  -1   3     -43.00590953       180157.564     0.998
                                                     -0.676     0.000

   7   2p3/2 -3/2  -2   9     -35.60980125       -30276.033    -0.998
   7   2p3/2 -1/2  -2   3     -35.60983298       -10090.445    -0.333
   7   2p1/2 -1/2   1   5     -36.13015394       -53014.742     0.332
   7   2p3/2  1/2  -2   3     -35.60986471        10093.539     0.333
   7   2p1/2  1/2   1   3     -36.13012288        53011.764    -0.332
   7   2p3/2  3/2  -2   2     -35.60989644        30275.918     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94943525       -25408.249    -1.000
   7   3s1/2  1/2  -1   3      -3.94974805        25408.474     1.000
                                                      0.225    -0.000

   7   3p3/2 -3/2  -2  14      -2.03087491        -3604.153    -1.000
   7   3p3/2 -1/2  -2   3      -2.03097598        -1196.422    -0.338
   7   3p1/2 -1/2   1   5      -2.09260970        -6335.543     0.337
   7   3p3/2  1/2  -2   3      -2.03107739         1206.438     0.329
   7   3p1/2  1/2   1   3      -2.09250794         6325.469    -0.329
   7   3p3/2  3/2  -2   3      -2.03117913         3604.211     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.454
                                      (S)            -0.456
  *********************************************************


          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    -430.21609560     -2312161.677    -0.990
   8   1s1/2  1/2  -1   2    -430.21610735      2312161.301     0.990
                                                     -0.376     0.000

   8   2s1/2 -1/2  -1   7     -48.05966981      -209116.291    -0.998
   8   2s1/2  1/2  -1   3     -48.06199521       209103.347     0.998
                                                    -12.944     0.000

   8   2p3/2 -3/2  -2   9     -40.11458847       -35187.808    -0.998
   8   2p3/2 -1/2  -2   3     -40.11519454       -11700.753    -0.335
   8   2p1/2 -1/2   1   5     -40.74939391       -61910.462     0.334
   8   2p3/2  1/2  -2   3     -40.11580175        11757.296     0.330
   8   2p1/2  1/2   1   3     -40.74880014        61856.138    -0.329
   8   2p3/2  3/2  -2   3     -40.11641010        35185.622     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49652083       -29947.439    -1.000
   8   3s1/2  1/2  -1   3      -4.50197944        29953.026     1.000
                                                      5.587    -0.000

   8   3p3/2 -3/2  -2  14      -2.38906076        -4286.547    -1.000
   8   3p3/2 -1/2  -2   4      -2.39074956        -1353.931    -0.393
   8   3p1/2 -1/2   1   5      -2.46945087        -7642.760     0.392
   8   3p3/2  1/2  -2   4      -2.39251448         1521.009     0.270
   8   3p1/2  1/2   1   4      -2.46767788         7474.419    -0.269
   8   3p3/2  3/2  -2   3      -2.39436685         4287.811     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.699
                                      (S)            -7.733
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000542


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318120511
                  INT       -0.0318120511     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000325776
                  INT       -0.0000325776     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007323
                  INT        0.0000007323     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337407702
                  INT       -0.0337407702     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000136199
                  INT       -0.0000136199     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000261168
                  INT       -0.0000261168     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106556551
                  INT       -0.0106556551     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009697169
                  INT       -0.0009697169     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000270956
                  INT        0.0000270956     RAT   1.0000000000
 IT   4  charge   DNS        0.0087846537
                  INT        0.0087846537     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015608419
                  INT       -0.0015608419     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000057908
                  INT        0.0000057908     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323663434
                  INT       -0.0323663434     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000282412
                  INT       -0.0000282412     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001811
                  INT       -0.0000001811     RAT   1.0000000004
 IT   6  charge   DNS       -0.0455678637
                  INT       -0.0455678637     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001890550
                  INT       -0.0001890550     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000109802
                  INT        0.0000109802     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332361050
                  INT       -0.0332361050     RAT   1.0000000000
 IT   7  spin     DNS        0.0002377735
                  INT        0.0002377735     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000188367
                  INT       -0.0000188367     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135055141
                  INT       -0.0135055141     RAT   1.0000000000
 IT   8  spin     DNS        0.0021698709
                  INT        0.0021698709     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000702453
                  INT       -0.0000702453     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000602068
 <SCF>:     TOTDOSEF    32.7669840763  TOTDOSEFX   32.7669840763

 <CHRDNS>:  TOTNOS       9.0000602068  DQ           0.0000602068
 <CHRDNS>:  TOTDOS      32.7669840763  TOTDOSX     32.7669840763


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006021 els.
 E_F CORRECTION     -0.00000184
 NEW FERMI ENERGY    0.69817305


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.60 s     -0.00
  p    1.7075   1.5373    0.0024  -0.0002   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0061   0.0003  -0.00056 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0015   0.0002  -0.00014  0.00000   -0.00
 sum   3.9182   2.9787    0.0102   0.0001  -0.00053 -0.00001    -0.61 v+c   -0.61
 E_band         1.28516561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.54 s      0.19
  p    2.7904   0.6737   -0.0061   0.0000   0.00010 -0.00001    -0.02 ns    -0.00
  d   16.2738   2.5999   -0.1720  -0.0020   0.00795 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  19.6707   3.9028   -0.1769  -0.0019   0.00793 -0.00013    -0.58 v+c   -0.40
 E_band         2.20318180 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.67 s      1.77
  p    2.6292   0.7385   -0.0038  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6076   3.5896   -0.1305  -0.0171   0.00347  0.00027     0.13 cor    1.76
  f    0.3864   0.0636    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.8230   4.9964   -0.1331  -0.0175   0.00347  0.00026    -1.55 v+c    0.21
 E_band         2.85270422 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.55 s      4.99
  p    2.5784   0.7775   -0.0023  -0.0008   0.00012 -0.00001     0.01 ns    -0.02
  d   18.5997   4.6015    0.1089  -0.0480  -0.01530  0.00046     0.37 cor    4.96
  f    0.3718   0.0607    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.7501   6.0763    0.1079  -0.0492  -0.01530  0.00046    -3.17 v+c    1.79
 E_band         3.49319603 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0013   0.0002  -0.00000 -0.00000     0.59 s      0.01
  p    1.6597   1.5402    0.0033   0.0000  -0.00010  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0034  -0.0005   0.00048  0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00008 -0.00000    0.00
 sum   4.2091   3.0034    0.0003  -0.0005   0.00046  0.00000     0.60 v+c    0.61
 E_band         1.27273163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0014  -0.0000  -0.00000 -0.00000     0.05 s     -0.07
  p    2.4272   0.7100    0.0038  -0.0004  -0.00010  0.00001     0.01 ns     0.00
  d   13.3562   2.5929    0.0986   0.0002  -0.00414  0.00006     0.01 cor   -0.07
  f    0.4032   0.0680   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  16.4207   3.9262    0.1031  -0.0004  -0.00417  0.00007     0.08 v+c    0.00
 E_band         2.17286976 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0014   0.0001  -0.00000 -0.00000     0.40 s     -0.46
  p    2.3117   0.7705    0.0040  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.8286   3.5863    0.1435   0.0062  -0.00446 -0.00012    -0.05 cor   -0.45
  f    0.3869   0.0649   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  20.7611   5.0181    0.1481   0.0058  -0.00449 -0.00012     0.36 v+c   -0.10
 E_band         2.81792273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.72 s     -7.73
  p    2.2892   0.8041    0.0023   0.0008  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.0779   4.6066    0.0311   0.0753   0.02808 -0.00091    -0.66 cor   -7.70
  f    0.3716   0.0620   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum  23.9770   6.0987    0.0340   0.0768   0.02807 -0.00091     4.04 v+c   -3.66
 E_band         3.46714946 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7670   9.0000             0.0027           -0.00007
 E_band         4.88930262 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978658882049533     
 <SCF>:   QEL    21.902811717362162     
 <SCF>:   QEL    22.996362771345751     
 <SCF>:   QEL    24.076320363471332     
 <SCF>:   QEL    13.003435551762738     
 <SCF>:   QEL    21.926236169160003     
 <SCF>:   QEL    23.018126317070550     
 <SCF>:   QEL    24.098685340434546     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90281  -0.09719   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07632   0.07632  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92624  -0.07376  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01813   0.01813  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943343

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750712
 *******************************************************************************

     rms-error for type  1:  V =  1.3358D-04     B =  5.5885D-05
     rms-error for type  2:  V =  2.0229D-04     B =  2.6124D-05
     rms-error for type  3:  V =  8.4388D-05     B =  2.3904D-04
     rms-error for type  4:  V =  1.9394D-04     B =  2.2897D-04
     rms-error for type  5:  V =  1.4097D-04     B =  3.9303D-05
     rms-error for type  6:  V =  1.0848D-04     B =  1.2983D-04
     rms-error for type  7:  V =  8.0604D-05     B =  3.2210D-04
     rms-error for type  8:  V =  1.1979D-04     B =  3.7153D-04
     iter.  45     average:  V =  2.0229D-04     B =  3.7153D-04

     execution time for last iteration        11.049 sec


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


 *******************************************************************************
  45 ERR 0.202E-03 0.372E-03 EF  0.69817 -0.00000 D  32.767 M   0.0027  -0.0001
     ETOT      -3090.29943343    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391678     2     2    core     -
          Al     1  13   2  s  1/2      -6.753910     2     4    core     -
          Al     1  13   2  p  1/2      -3.997035
          Al     1  13   2  p  3/2      -3.964705     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629358     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140399     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696200
          Ti     2  22   2  p  3/2     -31.273202     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376511     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692253
          Ti     2  22   3  p  3/2      -1.644117     6    18    core     -

          V      3  23   1  s  1/2    -392.037191     2     2    core     -
          V      3  23   2  s  1/2     -42.992666     2     4    core     -
          V      3  23   2  p  1/2     -36.117006
          V      3  23   2  p  3/2     -35.596714     6    10    core     -
          V      3  23   3  s  1/2      -3.938714     2    12    core     -
          V      3  23   3  p  1/2      -2.082307
          V      3  23   3  p  3/2      -2.020849     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207781     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052923     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741159
          Cr     4  24   2  p  3/2     -40.107565     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492228     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461810
          Cr     4  24   3  p  3/2      -2.385086     6    18    core     -

          Al     5  13   1  s  1/2    -109.404670     2     2    core     -
          Al     5  13   2  s  1/2      -6.763532     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974423     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642676     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154887     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710560
          Ti     6  22   2  p  3/2     -31.287568     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387496     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702330
          Ti     6  22   3  p  3/2      -1.654103     6    18    core     -

          V      7  23   1  s  1/2    -392.050042     2     2    core     -
          V      7  23   2  s  1/2     -43.005873     2     4    core     -
          V      7  23   2  p  1/2     -36.130167
          V      7  23   2  p  3/2     -35.609877     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031028     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216225     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060891     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749163
          Cr     8  24   2  p  3/2     -40.115566     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499252     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468484
          Cr     8  24   3  p  3/2      -2.391715     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39168037      -345272.300    -0.997
   1   1s1/2  1/2  -1   2    -109.39167486       345272.301     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75391338       -23340.205    -1.000
   1   2s1/2  1/2  -1   2      -6.75390746        23340.201     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96470886        -3544.618    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470660        -1181.747    -0.333
   1   2p1/2 -1/2   1   5      -3.99703392        -6006.224     0.333
   1   2p3/2  1/2  -2   3      -3.96470434         1181.332     0.333
   1   2p1/2  1/2   1   2      -3.99703618         6006.639    -0.333
   1   2p3/2  3/2  -2   2      -3.96470208         3544.618     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    -355.62935858     -1761355.093    -0.992
   2   1s1/2  1/2  -1   1    -355.62935822      1761355.093     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14042205      -154129.425    -0.999
   2   2s1/2  1/2  -1   2     -38.14037599       154129.675     0.999
                                                      0.250    -0.000

   2   2p3/2 -3/2  -2  10     -31.27322066       -25846.303    -0.998
   2   2p3/2 -1/2  -2   4     -31.27320852        -8616.063    -0.333
   2   2p1/2 -1/2   1   5     -31.69619448       -45067.248     0.332
   2   2p3/2  1/2  -2   3     -31.27319638         8614.820     0.333
   2   2p1/2  1/2   1   3     -31.69620638        45068.447    -0.332
   2   2p3/2  3/2  -2   2     -31.27318425        25846.345     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37657592       -21229.532    -1.000
   2   3s1/2  1/2  -1   3      -3.37644520        21229.468     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.64418061        -2968.302    -1.000
   2   3p3/2 -1/2  -2   4      -1.64413806         -991.646    -0.331
   2   3p1/2 -1/2   1   5      -1.69223183        -5188.176     0.331
   2   3p3/2  1/2  -2   3      -1.64409558          987.233     0.336
   2   3p1/2  1/2   1   3      -1.69227442         5192.606    -0.335
   2   3p3/2  3/2  -2   3      -1.64405318         2968.284     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03719234     -2023733.335    -0.991
   3   1s1/2  1/2  -1   2    -392.03719064      2023733.392     0.991
                                                      0.058    -0.000

   3   2s1/2 -1/2  -1   7     -42.99288961      -180156.683    -0.998
   3   2s1/2  1/2  -1   3     -42.99244185       180159.152     0.998
                                                      2.469    -0.000

   3   2p3/2 -3/2  -2   9     -35.59689022       -30275.860    -0.998
   3   2p3/2 -1/2  -2   3     -35.59677276       -10097.754    -0.332
   3   2p1/2 -1/2   1   5     -36.11694829       -53007.906     0.331
   3   2p3/2  1/2  -2   3     -35.59665535        10086.304     0.333
   3   2p1/2  1/2   1   3     -36.11706325        53018.933    -0.332
   3   2p3/2  3/2  -2   3     -35.59653799        30276.278     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93929436       -25394.048    -1.000
   3   3s1/2  1/2  -1   3      -3.93813265        25393.259     1.000
                                                     -0.788     0.000

   3   3p3/2 -3/2  -2  14      -2.02141642        -3600.701    -1.000
   3   3p3/2 -1/2  -2   4      -2.02103313        -1219.409    -0.317
   3   3p1/2 -1/2   1   5      -2.08212161        -6305.165     0.316
   3   3p3/2  1/2  -2   3      -2.02065460         1182.004     0.350
   3   3p1/2  1/2   1   3      -2.08250131         6342.753    -0.349
   3   3p3/2  3/2  -2   3      -2.02028066         3600.515     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.729
                                      (S)             1.738
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000320

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20778540     -2312159.977    -0.990
   4   1s1/2  1/2  -1   2    -430.20777562      2312160.226     0.990
                                                      0.249    -0.000

   4   2s1/2 -1/2  -1   7     -48.05367311      -209105.126    -0.998
   4   2s1/2  1/2  -1   3     -48.05217287       209113.474     0.998
                                                      8.348    -0.000

   4   2p3/2 -3/2  -2   9     -40.10815317       -35185.878    -0.998
   4   2p3/2 -1/2  -2   3     -40.10776071       -11747.162    -0.331
   4   2p1/2 -1/2   1   5     -40.74096781       -61865.601     0.330
   4   2p3/2  1/2  -2   3     -40.10736872        11710.660     0.334
   4   2p1/2  1/2   1   3     -40.74135114        61900.672    -0.333
   4   2p3/2  3/2  -2   3     -40.10697721        35187.287     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49398848       -29944.278    -1.000
   4   3s1/2  1/2  -1   3      -4.49046816        29940.623     1.000
                                                     -3.655     0.000

   4   3p3/2 -3/2  -2  14      -2.38679655        -4285.522    -1.000
   4   3p3/2 -1/2  -2   4      -2.38562184        -1485.671    -0.293
   4   3p1/2 -1/2   1   5      -2.46127182        -7505.790     0.292
   4   3p3/2  1/2  -2   4      -2.38448266         1378.074     0.372
   4   3p1/2  1/2   1   4      -2.46241626         7614.212    -0.372
   4   3p3/2  3/2  -2   3      -2.38337598         4284.697     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.920
                                      (S)             4.942
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000386

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40466693      -345274.282    -0.997
   5   1s1/2  1/2  -1   2    -109.40467231       345274.285     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352949       -23347.316    -1.000
   5   2s1/2  1/2  -1   2      -6.76353448        23347.322     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442016        -3546.321    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442206        -1181.933    -0.333
   5   2p1/2 -1/2   1   5      -4.00677023        -6009.461     0.333
   5   2p3/2  1/2  -2   3      -3.97442395         1182.281     0.333
   5   2p1/2  1/2   1   3      -4.00676834         6009.113    -0.333
   5   2p3/2  3/2  -2   2      -3.97442584         3546.322     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    -355.64267766     -1761354.130    -0.992
   6   1s1/2  1/2  -1   2    -355.64267363      1761354.147     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15487717      -154129.018    -0.999
   6   2s1/2  1/2  -1   2     -38.15489701       154128.888     0.999
                                                     -0.130     0.000

   6   2p3/2 -3/2  -2  10     -31.28756122       -25846.027    -0.998
   6   2p3/2 -1/2  -2   3     -31.28756587        -8615.101    -0.333
   6   2p1/2 -1/2   1   5     -31.71056226       -45067.523     0.332
   6   2p3/2  1/2  -2   7     -31.28757051         8615.576     0.333
   6   2p1/2  1/2   1   2     -31.71055775        45067.071    -0.332
   6   2p3/2  3/2  -2   2     -31.28757516        25846.005     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38746897       -21248.800    -1.000
   6   3s1/2  1/2  -1   3      -3.38752305        21248.856     1.000
                                                      0.055    -0.000

   6   3p3/2 -3/2  -2  14      -1.65407766        -2972.729    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409440         -990.044    -0.334
   6   3p1/2 -1/2   1   5      -1.70233795        -5198.858     0.334
   6   3p3/2  1/2  -2   3      -1.65411116          991.785     0.332
   6   3p1/2  1/2   1   3      -1.70232108         5197.098    -0.332
   6   3p3/2  3/2  -2   3      -1.65412792         2972.748     1.000
                                                     -0.000     0.000

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


          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   8    -392.05004290     -2023733.492    -0.991
   7   1s1/2  1/2  -1   2    -392.05004157      2023733.485     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00580729      -180158.339    -0.998
   7   2s1/2  1/2  -1   3     -43.00593918       180157.607     0.998
                                                     -0.732     0.000

   7   2p3/2 -3/2  -2   9     -35.60982578       -30276.053    -0.998
   7   2p3/2 -1/2  -2   3     -35.60986010       -10090.324    -0.333
   7   2p1/2 -1/2   1   5     -36.13018392       -53014.891     0.332
   7   2p3/2  1/2  -2   3     -35.60989442        10093.671     0.333
   7   2p1/2  1/2   1   3     -36.13015033        53011.670    -0.332
   7   2p3/2  3/2  -2   2     -35.60992875        30275.929     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94942314       -25408.253    -1.000
   7   3s1/2  1/2  -1   3      -3.94976161        25408.498     1.000
                                                      0.245    -0.000

   7   3p3/2 -3/2  -2  14      -2.03086311        -3604.154    -1.000
   7   3p3/2 -1/2  -2   3      -2.03097248        -1196.016    -0.338
   7   3p1/2 -1/2   1   5      -2.09261473        -6335.956     0.338
   7   3p3/2  1/2  -2   3      -2.03108224         1206.858     0.328
   7   3p1/2  1/2   1   3      -2.09250458         6325.053    -0.328
   7   3p3/2  3/2  -2   3      -2.03119239         3604.216     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.491
                                      (S)            -0.494
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000065

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21621935     -2312161.764    -0.990
   8   1s1/2  1/2  -1   2    -430.21623100      2312161.389     0.990
                                                     -0.375     0.000

   8   2s1/2 -1/2  -1   7     -48.05973364      -209116.420    -0.998
   8   2s1/2  1/2  -1   3     -48.06204779       209103.538     0.998
                                                    -12.883     0.000

   8   2p3/2 -3/2  -2   9     -40.11465926       -35187.837    -0.998
   8   2p3/2 -1/2  -2   3     -40.11526239       -11700.901    -0.335
   8   2p1/2 -1/2   1   5     -40.74945951       -61910.391     0.334
   8   2p3/2  1/2  -2   3     -40.11586665        11757.169     0.330
   8   2p1/2  1/2   1   3     -40.74886863        61856.331    -0.329
   8   2p3/2  3/2  -2   3     -40.11647204        35185.661     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49653626       -29947.495    -1.000
   8   3s1/2  1/2  -1   3      -4.50196751        29953.068     1.000
                                                      5.573    -0.000

   8   3p3/2 -3/2  -2  14      -2.38907577        -4286.558    -1.000
   8   3p3/2 -1/2  -2   4      -2.39075637        -1354.276    -0.392
   8   3p1/2 -1/2   1   5      -2.46944725        -7642.434     0.392
   8   3p3/2  1/2  -2   4      -2.39251236         1520.501     0.270
   8   3p1/2  1/2   1   4      -2.46768323         7474.949    -0.270
   8   3p3/2  3/2  -2   3      -2.39435487         4287.818     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.650
                                      (S)            -7.684
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000538


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318118502
                  INT       -0.0318118502     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000326869
                  INT       -0.0000326869     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007432
                  INT        0.0000007432     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337424206
                  INT       -0.0337424206     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000132919
                  INT       -0.0000132919     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000261580
                  INT       -0.0000261580     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106562183
                  INT       -0.0106562183     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009621784
                  INT       -0.0009621784     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000266275
                  INT        0.0000266275     RAT   1.0000000000
 IT   4  charge   DNS        0.0087856729
                  INT        0.0087856729     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015514161
                  INT       -0.0015514161     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000056427
                  INT        0.0000056427     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662383
                  INT       -0.0323662383     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000282198
                  INT       -0.0000282198     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001733
                  INT       -0.0000001733     RAT   1.0000000001
 IT   6  charge   DNS       -0.0455681579
                  INT       -0.0455681579     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001899392
                  INT       -0.0001899392     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000108819
                  INT        0.0000108819     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332360670
                  INT       -0.0332360670     RAT   1.0000000000
 IT   7  spin     DNS        0.0002395034
                  INT        0.0002395034     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000191805
                  INT       -0.0000191805     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135058496
                  INT       -0.0135058496     RAT   1.0000000000
 IT   8  spin     DNS        0.0021535660
                  INT        0.0021535660     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000700021
                  INT       -0.0000700021     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000035851
 <SCF>:     TOTDOSEF    32.7675816262  TOTDOSEFX   32.7675816262

 <CHRDNS>:  TOTNOS       9.0000035851  DQ           0.0000035851
 <CHRDNS>:  TOTDOS      32.7675816262  TOTDOSX     32.7675816262


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000359 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.69817294


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.61 s     -0.00
  p    1.7075   1.5373    0.0023  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0061   0.0003  -0.00056 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0015   0.0002  -0.00014  0.00000   -0.00
 sum   3.9183   2.9787    0.0100   0.0001  -0.00053 -0.00001    -0.61 v+c   -0.62
 E_band         1.28516627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.55 s      0.19
  p    2.7905   0.6737   -0.0062   0.0000   0.00010 -0.00001    -0.01 ns    -0.00
  d   16.2742   2.5999   -0.1713  -0.0020   0.00790 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  19.6711   3.9028   -0.1763  -0.0019   0.00788 -0.00013    -0.58 v+c   -0.40
 E_band         2.20317822 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.66 s      1.74
  p    2.6293   0.7385   -0.0039  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6081   3.5896   -0.1305  -0.0169   0.00350  0.00026     0.13 cor    1.73
  f    0.3864   0.0636    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.8235   4.9964   -0.1331  -0.0173   0.00351  0.00026    -1.53 v+c    0.19
 E_band         2.85270479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.53 s      4.94
  p    2.5784   0.7775   -0.0024  -0.0008   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6002   4.6015    0.1073  -0.0476  -0.01513  0.00046     0.37 cor    4.92
  f    0.3718   0.0607    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.7506   6.0763    0.1062  -0.0488  -0.01512  0.00045    -3.16 v+c    1.76
 E_band         3.49320488 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0012   0.0002  -0.00000 -0.00000     0.58 s      0.01
  p    1.6598   1.5402    0.0033   0.0000  -0.00010  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0034  -0.0005   0.00047  0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00008 -0.00000    0.00
 sum   4.2091   3.0034    0.0002  -0.0005   0.00045  0.00000     0.59 v+c    0.60
 E_band         1.27273244 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0014  -0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    2.4273   0.7100    0.0037  -0.0004  -0.00010  0.00001     0.01 ns     0.00
  d   13.3564   2.5929    0.0974   0.0002  -0.00411  0.00006     0.01 cor   -0.06
  f    0.4032   0.0680   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  16.4210   3.9262    0.1017  -0.0005  -0.00414  0.00007     0.06 v+c    0.00
 E_band         2.17287092 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0014   0.0001  -0.00000 -0.00000     0.42 s     -0.49
  p    2.3118   0.7705    0.0038  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.8287   3.5863    0.1425   0.0064  -0.00438 -0.00013    -0.06 cor   -0.49
  f    0.3869   0.0649   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  20.7613   5.0181    0.1469   0.0060  -0.00441 -0.00012     0.37 v+c   -0.12
 E_band         2.81792134 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.68 s     -7.68
  p    2.2893   0.8041    0.0022   0.0008  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.0783   4.6066    0.0308   0.0748   0.02792 -0.00090    -0.66 cor   -7.65
  f    0.3716   0.0620   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum  23.9775   6.0987    0.0336   0.0763   0.02791 -0.00091     4.01 v+c   -3.64
 E_band         3.46713643 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7676   9.0000             0.0027           -0.00007
 E_band         4.88930173 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978663002898408     
 <SCF>:   QEL    21.902803097609599     
 <SCF>:   QEL    22.996363360606885     
 <SCF>:   QEL    24.076336247524843     
 <SCF>:   QEL    13.003440704610689     
 <SCF>:   QEL    21.926238048922677     
 <SCF>:   QEL    23.018126283401084     
 <SCF>:   QEL    24.098661398395503     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92624  -0.07376  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01813   0.01813  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09866   0.09866   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943337

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750712
 *******************************************************************************

     rms-error for type  1:  V =  9.9023D-05     B =  4.6081D-05
     rms-error for type  2:  V =  6.3939D-05     B =  1.5909D-05
     rms-error for type  3:  V =  7.0127D-05     B =  2.1676D-04
     rms-error for type  4:  V =  8.3875D-05     B =  2.3773D-04
     rms-error for type  5:  V =  1.1789D-04     B =  3.2134D-05
     rms-error for type  6:  V =  1.5500D-04     B =  1.1243D-04
     rms-error for type  7:  V =  1.1365D-04     B =  2.8373D-04
     rms-error for type  8:  V =  3.3000D-04     B =  3.4636D-04
     iter.  46     average:  V =  3.3000D-04     B =  3.4636D-04

     execution time for last iteration        11.049 sec


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


 *******************************************************************************
  46 ERR 0.330E-03 0.346E-03 EF  0.69817 -0.00000 D  32.768 M   0.0027  -0.0001
     ETOT      -3090.29943337    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391672     2     2    core     -
          Al     1  13   2  s  1/2      -6.753909     2     4    core     -
          Al     1  13   2  p  1/2      -3.997034
          Al     1  13   2  p  3/2      -3.964704     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629338     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140388     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696188
          Ti     2  22   2  p  3/2     -31.273190     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376508     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692251
          Ti     2  22   3  p  3/2      -1.644115     6    18    core     -

          V      3  23   1  s  1/2    -392.037176     2     2    core     -
          V      3  23   2  s  1/2     -42.992657     2     4    core     -
          V      3  23   2  p  1/2     -36.116996
          V      3  23   2  p  3/2     -35.596705     6    10    core     -
          V      3  23   3  s  1/2      -3.938712     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020847     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207755     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052910     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741144
          Cr     4  24   2  p  3/2     -40.107550     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492226     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461808
          Cr     4  24   3  p  3/2      -2.385085     6    18    core     -

          Al     5  13   1  s  1/2    -109.404666     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642660     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154879     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710551
          Ti     6  22   2  p  3/2     -31.287559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387494     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702328
          Ti     6  22   3  p  3/2      -1.654101     6    18    core     -

          V      7  23   1  s  1/2    -392.050030     2     2    core     -
          V      7  23   2  s  1/2     -43.005867     2     4    core     -
          V      7  23   2  p  1/2     -36.130160
          V      7  23   2  p  3/2     -35.609870     6    10    core     -
          V      7  23   3  s  1/2      -3.949591     2    12    core     -
          V      7  23   3  p  1/2      -2.092558
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216199     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060878     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749148
          Cr     8  24   2  p  3/2     -40.115551     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499251     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468483
          Cr     8  24   3  p  3/2      -2.391714     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39167486      -345272.295    -0.997
   1   1s1/2  1/2  -1   2    -109.39166939       345272.296     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75391209       -23340.203    -1.000
   1   2s1/2  1/2  -1   2      -6.75390623        23340.199     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96470744        -3544.618    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470520        -1181.745    -0.333
   1   2p1/2 -1/2   1   5      -3.99703253        -6006.225     0.333
   1   2p3/2  1/2  -2   3      -3.96470296         1181.334     0.333
   1   2p1/2  1/2   1   2      -3.99703477         6006.636    -0.333
   1   2p3/2  3/2  -2   2      -3.96470072         3544.618     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    -355.62933831     -1761355.081    -0.992
   2   1s1/2  1/2  -1   1    -355.62933793      1761355.082     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14041077      -154129.405    -0.999
   2   2s1/2  1/2  -1   2     -38.14036473       154129.655     0.999
                                                      0.250    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320835       -25846.298    -0.998
   2   2p3/2 -1/2  -2   4     -31.27319621        -8616.061    -0.333
   2   2p1/2 -1/2   1   5     -31.69618209       -45067.240     0.332
   2   2p3/2  1/2  -2   3     -31.27318407         8614.819     0.333
   2   2p1/2  1/2   1   3     -31.69619399        45068.439    -0.332
   2   2p3/2  3/2  -2   2     -31.27317194        25846.341     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37657364       -21229.518    -1.000
   2   3s1/2  1/2  -1   3      -3.37644296        21229.454     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.64417866        -2968.299    -1.000
   2   3p3/2 -1/2  -2   4      -1.64413612         -991.645    -0.331
   2   3p1/2 -1/2   1   5      -1.69222986        -5188.171     0.331
   2   3p3/2  1/2  -2   3      -1.64409366          987.233     0.336
   2   3p1/2  1/2   1   3      -1.69227244         5192.601    -0.335
   2   3p3/2  3/2  -2   3      -1.64405127         2968.281     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03717694     -2023733.325    -0.991
   3   1s1/2  1/2  -1   2    -392.03717524      2023733.383     0.991
                                                      0.058    -0.000

   3   2s1/2 -1/2  -1   7     -42.99288161      -180156.665    -0.998
   3   2s1/2  1/2  -1   3     -42.99243319       180159.137     0.998
                                                      2.472    -0.000

   3   2p3/2 -3/2  -2   9     -35.59688131       -30275.856    -0.998
   3   2p3/2 -1/2  -2   3     -35.59676367       -10097.761    -0.332
   3   2p1/2 -1/2   1   5     -36.11693897       -53007.892     0.331
   3   2p3/2  1/2  -2   3     -35.59664609        10086.294     0.333
   3   2p1/2  1/2   1   3     -36.11705409        53018.935    -0.332
   3   2p3/2  3/2  -2   3     -35.59652857        30276.275     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93929380       -25394.039    -1.000
   3   3s1/2  1/2  -1   3      -3.93813041        25393.249     1.000
                                                     -0.790     0.000

   3   3p3/2 -3/2  -2  14      -2.02141601        -3600.699    -1.000
   3   3p3/2 -1/2  -2   4      -2.02103216        -1219.437    -0.317
   3   3p1/2 -1/2   1   5      -2.08212008        -6305.133     0.316
   3   3p3/2  1/2  -2   3      -2.02065308         1181.977     0.350
   3   3p1/2  1/2   1   3      -2.08250033         6342.776    -0.349
   3   3p3/2  3/2  -2   3      -2.02027861         3600.513     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.731
                                      (S)             1.740
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000320

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20775944     -2312159.960    -0.990
   4   1s1/2  1/2  -1   2    -430.20774965      2312160.209     0.990
                                                      0.249    -0.000

   4   2s1/2 -1/2  -1   7     -48.05366042      -209105.091    -0.998
   4   2s1/2  1/2  -1   3     -48.05215879       209113.447     0.998
                                                      8.356    -0.000

   4   2p3/2 -3/2  -2   9     -40.10813876       -35185.871    -0.998
   4   2p3/2 -1/2  -2   3     -40.10774594       -11747.176    -0.331
   4   2p1/2 -1/2   1   5     -40.74095255       -61865.573     0.330
   4   2p3/2  1/2  -2   3     -40.10735359        11710.641     0.334
   4   2p1/2  1/2   1   3     -40.74133623        61900.676    -0.333
   4   2p3/2  3/2  -2   3     -40.10696171        35187.281     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49398819       -29944.267    -1.000
   4   3s1/2  1/2  -1   3      -4.49046478        29940.607     1.000
                                                     -3.660     0.000

   4   3p3/2 -3/2  -2  14      -2.38679634        -4285.520    -1.000
   4   3p3/2 -1/2  -2   4      -2.38562058        -1485.723    -0.293
   4   3p1/2 -1/2   1   5      -2.46126965        -7505.733     0.292
   4   3p3/2  1/2  -2   4      -2.38448042         1378.033     0.372
   4   3p1/2  1/2   1   4      -2.46241508         7614.248    -0.372
   4   3p3/2  3/2  -2   3      -2.38337282         4284.694     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.923
                                      (S)             4.945
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000386

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40466338      -345274.277    -0.997
   5   1s1/2  1/2  -1   2    -109.40466881       345274.280     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352861       -23347.316    -1.000
   5   2s1/2  1/2  -1   2      -6.76353366        23347.321     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441926        -3546.321    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442117        -1181.931    -0.333
   5   2p1/2 -1/2   1   5      -4.00676937        -6009.463     0.333
   5   2p3/2  1/2  -2   3      -3.97442309         1182.283     0.333
   5   2p1/2  1/2   1   3      -4.00676745         6009.111    -0.333
   5   2p3/2  3/2  -2   2      -3.97442500         3546.321     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    -355.64266209     -1761354.120    -0.992
   6   1s1/2  1/2  -1   2    -355.64265804      1761354.137     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15486899      -154129.003    -0.999
   6   2s1/2  1/2  -1   2     -38.15488920       154128.872     0.999
                                                     -0.132     0.000

   6   2p3/2 -3/2  -2  10     -31.28755223       -25846.024    -0.998
   6   2p3/2 -1/2  -2   3     -31.28755697        -8615.095    -0.333
   6   2p1/2 -1/2   1   5     -31.71055339       -45067.521     0.332
   6   2p3/2  1/2  -2   7     -31.28756171         8615.580     0.333
   6   2p1/2  1/2   1   2     -31.71054879        45067.060    -0.332
   6   2p3/2  3/2  -2   2     -31.28756645        25846.001     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38746657       -21248.793    -1.000
   6   3s1/2  1/2  -1   3      -3.38752173        21248.849     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65407544        -2972.727    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409253         -990.025    -0.334
   6   3p1/2 -1/2   1   5      -1.70233640        -5198.873     0.334
   6   3p3/2  1/2  -2   3      -1.65410964          991.802     0.332
   6   3p1/2  1/2   1   3      -1.70231919         5197.077    -0.332
   6   3p3/2  3/2  -2   3      -1.65412675         2972.746     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05003037     -2023733.483    -0.991
   7   1s1/2  1/2  -1   2    -392.05002904      2023733.476     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00580176      -180158.322    -0.998
   7   2s1/2  1/2  -1   3     -43.00593264       180157.596     0.998
                                                     -0.726     0.000

   7   2p3/2 -3/2  -2   9     -35.60981940       -30276.050    -0.998
   7   2p3/2 -1/2  -2   3     -35.60985345       -10090.336    -0.333
   7   2p1/2 -1/2   1   5     -36.13017695       -53014.873     0.332
   7   2p3/2  1/2  -2   3     -35.60988751        10093.657     0.333
   7   2p1/2  1/2   1   3     -36.13014362        53011.677    -0.332
   7   2p3/2  3/2  -2   2     -35.60992157        30275.926     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94942344       -25408.250    -1.000
   7   3s1/2  1/2  -1   3      -3.94975926        25408.492     1.000
                                                      0.243    -0.000

   7   3p3/2 -3/2  -2  14      -2.03086342        -3604.153    -1.000
   7   3p3/2 -1/2  -2   3      -2.03097193        -1196.058    -0.338
   7   3p1/2 -1/2   1   5      -2.09261329        -6335.913     0.338
   7   3p3/2  1/2  -2   3      -2.03108083         1206.815     0.328
   7   3p1/2  1/2   1   3      -2.09250401         6325.095    -0.328
   7   3p3/2  3/2  -2   3      -2.03119012         3604.215     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.487
                                      (S)            -0.490
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000064

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21619304     -2312161.746    -0.990
   8   1s1/2  1/2  -1   2    -430.21620471      2312161.371     0.990
                                                     -0.375     0.000

   8   2s1/2 -1/2  -1   7     -48.05972045      -209116.389    -0.998
   8   2s1/2  1/2  -1   3     -48.06203509       209103.504     0.998
                                                    -12.885     0.000

   8   2p3/2 -3/2  -2   9     -40.11464446       -35187.830    -0.998
   8   2p3/2 -1/2  -2   3     -40.11524773       -11700.892    -0.335
   8   2p1/2 -1/2   1   5     -40.74944484       -61910.384     0.334
   8   2p3/2  1/2  -2   3     -40.11585212        11757.173     0.330
   8   2p1/2  1/2   1   3     -40.74885382        61856.313    -0.329
   8   2p3/2  3/2  -2   3     -40.11645764        35185.654     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49653453       -29947.482    -1.000
   8   3s1/2  1/2  -1   3      -4.50196708        29953.055     1.000
                                                      5.573    -0.000

   8   3p3/2 -3/2  -2  14      -2.38907415        -4286.556    -1.000
   8   3p3/2 -1/2  -2   4      -2.39075515        -1354.258    -0.392
   8   3p1/2 -1/2   1   5      -2.46944650        -7642.446     0.392
   8   3p3/2  1/2  -2   4      -2.39251158         1520.525     0.270
   8   3p1/2  1/2   1   4      -2.46768205         7474.920    -0.270
   8   3p3/2  3/2  -2   3      -2.39435457         4287.816     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.654
                                      (S)            -7.687
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000538


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318117829
                  INT       -0.0318117829     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000326712
                  INT       -0.0000326712     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007419
                  INT        0.0000007419     RAT   1.0000000001
 IT   2  charge   DNS       -0.0337429404
                  INT       -0.0337429404     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000132925
                  INT       -0.0000132925     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000261487
                  INT       -0.0000261487     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106565945
                  INT       -0.0106565945     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009626972
                  INT       -0.0009626972     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000266684
                  INT        0.0000266684     RAT   1.0000000000
 IT   4  charge   DNS        0.0087855608
                  INT        0.0087855608     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015520015
                  INT       -0.0015520015     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000056604
                  INT        0.0000056604     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662160
                  INT       -0.0323662160     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000282146
                  INT       -0.0000282146     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001743
                  INT       -0.0000001743     RAT   1.0000000003
 IT   6  charge   DNS       -0.0455682576
                  INT       -0.0455682576     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001898115
                  INT       -0.0001898115     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000108895
                  INT        0.0000108895     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332359867
                  INT       -0.0332359867     RAT   1.0000000000
 IT   7  spin     DNS        0.0002392494
                  INT        0.0002392494     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000191396
                  INT       -0.0000191396     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135052875
                  INT       -0.0135052875     RAT   1.0000000000
 IT   8  spin     DNS        0.0021546593
                  INT        0.0021546593     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000700068
                  INT       -0.0000700068     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999815240
 <SCF>:     TOTDOSEF    32.7677604258  TOTDOSEFX   32.7677604258

 <CHRDNS>:  TOTNOS       8.9999815240  DQ          -0.0000184760
 <CHRDNS>:  TOTDOS      32.7677604258  TOTDOSX     32.7677604258


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001848 els.
 E_F CORRECTION      0.00000056
 NEW FERMI ENERGY    0.69817350


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.60 s     -0.00
  p    1.7075   1.5373    0.0024  -0.0002   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0061   0.0003  -0.00056 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0015   0.0002  -0.00014  0.00000   -0.00
 sum   3.9183   2.9787    0.0100   0.0001  -0.00053 -0.00001    -0.61 v+c   -0.61
 E_band         1.28516798 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.55 s      0.19
  p    2.7905   0.6737   -0.0062   0.0000   0.00010 -0.00001    -0.01 ns    -0.00
  d   16.2742   2.5999   -0.1713  -0.0020   0.00790 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  19.6711   3.9028   -0.1763  -0.0019   0.00788 -0.00013    -0.58 v+c   -0.40
 E_band         2.20318036 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.66 s      1.74
  p    2.6293   0.7385   -0.0039  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6082   3.5896   -0.1304  -0.0169   0.00350  0.00026     0.13 cor    1.73
  f    0.3864   0.0636    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.8236   4.9964   -0.1331  -0.0173   0.00350  0.00026    -1.54 v+c    0.20
 E_band         2.85270710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.53 s      4.95
  p    2.5785   0.7775   -0.0024  -0.0008   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6004   4.6015    0.1074  -0.0476  -0.01514  0.00046     0.37 cor    4.92
  f    0.3718   0.0607    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.7509   6.0763    0.1063  -0.0488  -0.01514  0.00046    -3.16 v+c    1.77
 E_band         3.49320128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0012   0.0002  -0.00000 -0.00000     0.58 s      0.01
  p    1.6598   1.5402    0.0033   0.0000  -0.00010  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0034  -0.0005   0.00047  0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00008 -0.00000    0.00
 sum   4.2091   3.0034    0.0002  -0.0005   0.00045  0.00000     0.59 v+c    0.60
 E_band         1.27273439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0014  -0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    2.4273   0.7100    0.0037  -0.0004  -0.00010  0.00001     0.01 ns     0.00
  d   13.3564   2.5929    0.0975   0.0002  -0.00412  0.00006     0.01 cor   -0.06
  f    0.4032   0.0680   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  16.4210   3.9262    0.1019  -0.0005  -0.00414  0.00007     0.06 v+c    0.00
 E_band         2.17287107 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0014   0.0001  -0.00000 -0.00000     0.42 s     -0.49
  p    2.3118   0.7705    0.0038  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.8288   3.5863    0.1426   0.0064  -0.00439 -0.00013    -0.06 cor   -0.49
  f    0.3869   0.0649   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  20.7614   5.0181    0.1470   0.0060  -0.00442 -0.00012     0.37 v+c   -0.12
 E_band         2.81792357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.68 s     -7.69
  p    2.2893   0.8041    0.0022   0.0008  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.0783   4.6066    0.0308   0.0749   0.02793 -0.00090    -0.66 cor   -7.65
  f    0.3716   0.0620   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum  23.9775   6.0987    0.0337   0.0763   0.02792 -0.00091     4.01 v+c   -3.64
 E_band         3.46714562 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7678   9.0000             0.0027           -0.00007
 E_band         4.88930541 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978663882924456     
 <SCF>:   QEL    21.902804704199120     
 <SCF>:   QEL    22.996364119746538     
 <SCF>:   QEL    24.076325251949093     
 <SCF>:   QEL    13.003442284796870     
 <SCF>:   QEL    21.926235401630013     
 <SCF>:   QEL    23.018125843357737     
 <SCF>:   QEL    24.098673534464599     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92624  -0.07376  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01813   0.01813  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09867   0.09867   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943337

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750712
 *******************************************************************************

     rms-error for type  1:  V =  1.2554D-04     B =  4.7333D-05
     rms-error for type  2:  V =  7.7796D-05     B =  1.7542D-05
     rms-error for type  3:  V =  6.7287D-05     B =  2.1930D-04
     rms-error for type  4:  V =  1.3674D-04     B =  2.3575D-04
     rms-error for type  5:  V =  1.2142D-04     B =  3.3110D-05
     rms-error for type  6:  V =  1.0339D-04     B =  1.1416D-04
     rms-error for type  7:  V =  8.4911D-05     B =  2.8766D-04
     rms-error for type  8:  V =  2.0661D-04     B =  3.5005D-04
     iter.  47     average:  V =  2.0661D-04     B =  3.5005D-04

     execution time for last iteration        11.051 sec


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


 *******************************************************************************
  47 ERR 0.207E-03 0.350E-03 EF  0.69817  0.00000 D  32.768 M   0.0027  -0.0001
     ETOT      -3090.29943337    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391678     2     2    core     -
          Al     1  13   2  s  1/2      -6.753909     2     4    core     -
          Al     1  13   2  p  1/2      -3.997034
          Al     1  13   2  p  3/2      -3.964704     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629356     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140396     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696198
          Ti     2  22   2  p  3/2     -31.273200     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376508     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692251
          Ti     2  22   3  p  3/2      -1.644115     6    18    core     -

          V      3  23   1  s  1/2    -392.037191     2     2    core     -
          V      3  23   2  s  1/2     -42.992664     2     4    core     -
          V      3  23   2  p  1/2     -36.117004
          V      3  23   2  p  3/2     -35.596712     6    10    core     -
          V      3  23   3  s  1/2      -3.938712     2    12    core     -
          V      3  23   3  p  1/2      -2.082305
          V      3  23   3  p  3/2      -2.020847     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207783     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052923     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741159
          Cr     4  24   2  p  3/2     -40.107565     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492226     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461808
          Cr     4  24   3  p  3/2      -2.385084     6    18    core     -

          Al     5  13   1  s  1/2    -109.404671     2     2    core     -
          Al     5  13   2  s  1/2      -6.763532     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974423     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642675     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154885     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710558
          Ti     6  22   2  p  3/2     -31.287566     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387494     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702327
          Ti     6  22   3  p  3/2      -1.654101     6    18    core     -

          V      7  23   1  s  1/2    -392.050043     2     2    core     -
          V      7  23   2  s  1/2     -43.005872     2     4    core     -
          V      7  23   2  p  1/2     -36.130166
          V      7  23   2  p  3/2     -35.609876     6    10    core     -
          V      7  23   3  s  1/2      -3.949591     2    12    core     -
          V      7  23   3  p  1/2      -2.092557
          V      7  23   3  p  3/2      -2.031026     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216228     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060891     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749164
          Cr     8  24   2  p  3/2     -40.115566     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499250     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468483
          Cr     8  24   3  p  3/2      -2.391714     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39168065      -345272.303    -0.997
   1   1s1/2  1/2  -1   2    -109.39167507       345272.304     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75391221       -23340.204    -1.000
   1   2s1/2  1/2  -1   2      -6.75390622        23340.200     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96470768        -3544.618    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470539        -1181.750    -0.333
   1   2p1/2 -1/2   1   5      -3.99703268        -6006.221     0.333
   1   2p3/2  1/2  -2   3      -3.96470310         1181.329     0.333
   1   2p1/2  1/2   1   2      -3.99703497         6006.642    -0.333
   1   2p3/2  3/2  -2   2      -3.96470081         3544.618     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    -355.62935636     -1761355.094    -0.992
   2   1s1/2  1/2  -1   1    -355.62935601      1761355.095     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14041924      -154129.426    -0.999
   2   2s1/2  1/2  -1   2     -38.14037317       154129.676     0.999
                                                      0.250    -0.000

   2   2p3/2 -3/2  -2  10     -31.27321790       -25846.303    -0.998
   2   2p3/2 -1/2  -2   4     -31.27320576        -8616.063    -0.333
   2   2p1/2 -1/2   1   5     -31.69619173       -45067.248     0.332
   2   2p3/2  1/2  -2   3     -31.27319362         8614.820     0.333
   2   2p1/2  1/2   1   3     -31.69620362        45068.447    -0.332
   2   2p3/2  3/2  -2   2     -31.27318149        25846.346     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37657370       -21229.527    -1.000
   2   3s1/2  1/2  -1   3      -3.37644296        21229.463     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.64417855        -2968.301    -1.000
   2   3p3/2 -1/2  -2   4      -1.64413600         -991.646    -0.331
   2   3p1/2 -1/2   1   5      -1.69222975        -5188.174     0.331
   2   3p3/2  1/2  -2   3      -1.64409352          987.232     0.336
   2   3p1/2  1/2   1   3      -1.69227234         5192.605    -0.335
   2   3p3/2  3/2  -2   3      -1.64405111         2968.283     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03719148     -2023733.336    -0.991
   3   1s1/2  1/2  -1   2    -392.03718979      2023733.394     0.991
                                                      0.057    -0.000

   3   2s1/2 -1/2  -1   7     -42.99288666      -180156.692    -0.998
   3   2s1/2  1/2  -1   3     -42.99244124       180159.148     0.998
                                                      2.456    -0.000

   3   2p3/2 -3/2  -2   9     -35.59688762       -30275.862    -0.998
   3   2p3/2 -1/2  -2   3     -35.59677077       -10097.724    -0.332
   3   2p1/2 -1/2   1   5     -36.11694691       -53007.936     0.331
   3   2p3/2  1/2  -2   3     -35.59665397        10086.334     0.333
   3   2p1/2  1/2   1   3     -36.11706127        53018.905    -0.332
   3   2p3/2  3/2  -2   3     -35.59653723        30276.277     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93928934       -25394.042    -1.000
   3   3s1/2  1/2  -1   3      -3.93813372        25393.258     1.000
                                                     -0.784     0.000

   3   3p3/2 -3/2  -2  14      -2.02141160        -3600.700    -1.000
   3   3p3/2 -1/2  -2   4      -2.02103034        -1219.306    -0.317
   3   3p1/2 -1/2   1   5      -2.08212069        -6305.267     0.317
   3   3p3/2  1/2  -2   3      -2.02065379         1182.096     0.349
   3   3p1/2  1/2   1   3      -2.08249841         6342.659    -0.349
   3   3p3/2  3/2  -2   3      -2.02028178         3600.514     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.720
                                      (S)             1.729
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000318

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20778747     -2312159.980    -0.990
   4   1s1/2  1/2  -1   2    -430.20777772      2312160.228     0.990
                                                      0.248    -0.000

   4   2s1/2 -1/2  -1   7     -48.05366966      -209105.150    -0.998
   4   2s1/2  1/2  -1   3     -48.05217540       209113.465     0.998
                                                      8.315    -0.000

   4   2p3/2 -3/2  -2   9     -40.10815071       -35185.882    -0.998
   4   2p3/2 -1/2  -2   3     -40.10775982       -11747.089    -0.331
   4   2p1/2 -1/2   1   5     -40.74096848       -61865.674     0.330
   4   2p3/2  1/2  -2   3     -40.10736939        11710.733     0.334
   4   2p1/2  1/2   1   3     -40.74135028        61900.605    -0.333
   4   2p3/2  3/2  -2   3     -40.10697943        35187.286     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49397939       -29944.265    -1.000
   4   3s1/2  1/2  -1   3      -4.49047286        29940.628     1.000
                                                     -3.638     0.000

   4   3p3/2 -3/2  -2  14      -2.38678785        -4285.519    -1.000
   4   3p3/2 -1/2  -2   4      -2.38561785        -1485.434    -0.293
   4   3p1/2 -1/2   1   5      -2.46127173        -7506.028     0.293
   4   3p3/2  1/2  -2   4      -2.38448310         1378.257     0.372
   4   3p1/2  1/2   1   4      -2.46241171         7614.025    -0.372
   4   3p3/2  3/2  -2   3      -2.38338060         4284.698     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.903
                                      (S)             4.925
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000385

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40466832      -345274.285    -0.997
   5   1s1/2  1/2  -1   2    -109.40467361       345274.288     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352927       -23347.315    -1.000
   5   2s1/2  1/2  -1   2      -6.76353416        23347.321     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441994        -3546.321    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442179        -1181.937    -0.333
   5   2p1/2 -1/2   1   5      -4.00676993        -6009.458     0.333
   5   2p3/2  1/2  -2   3      -3.97442365         1182.277     0.333
   5   2p1/2  1/2   1   3      -4.00676807         6009.117    -0.333
   5   2p3/2  3/2  -2   2      -3.97442550         3546.322     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    -355.64267668     -1761354.133    -0.992
   6   1s1/2  1/2  -1   2    -355.64267268      1761354.150     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15487520      -154129.018    -0.999
   6   2s1/2  1/2  -1   2     -38.15489415       154128.894     0.999
                                                     -0.124     0.000

   6   2p3/2 -3/2  -2  10     -31.28755930       -25846.028    -0.998
   6   2p3/2 -1/2  -2   3     -31.28756371        -8615.113    -0.333
   6   2p1/2 -1/2   1   5     -31.71055989       -45067.512     0.332
   6   2p3/2  1/2  -2   7     -31.28756813         8615.564     0.333
   6   2p1/2  1/2   1   2     -31.71055560        45067.083    -0.332
   6   2p3/2  3/2  -2   2     -31.28757254        25846.006     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38746791       -21248.797    -1.000
   6   3s1/2  1/2  -1   3      -3.38751934        21248.851     1.000
                                                      0.054    -0.000

   6   3p3/2 -3/2  -2  14      -1.65407673        -2972.728    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409260         -990.088    -0.334
   6   3p1/2 -1/2   1   5      -1.70233526        -5198.811     0.334
   6   3p3/2  1/2  -2   3      -1.65410849          991.739     0.332
   6   3p1/2  1/2   1   3      -1.70231927         5197.141    -0.332
   6   3p3/2  3/2  -2   3      -1.65412438         2972.747     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000021

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05004364     -2023733.495    -0.991
   7   1s1/2  1/2  -1   2    -392.05004229      2023733.488     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00580486      -180158.351    -0.998
   7   2s1/2  1/2  -1   3     -43.00593963       180157.603     0.998
                                                     -0.748     0.000

   7   2p3/2 -3/2  -2   9     -35.60982386       -30276.055    -0.998
   7   2p3/2 -1/2  -2   3     -35.60985893       -10090.288    -0.333
   7   2p1/2 -1/2   1   5     -36.13018351       -53014.927     0.332
   7   2p3/2  1/2  -2   3     -35.60989400        10093.708     0.333
   7   2p1/2  1/2   1   3     -36.13014918        53011.636    -0.332
   7   2p3/2  3/2  -2   2     -35.60992908        30275.928     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94941755       -25408.248    -1.000
   7   3s1/2  1/2  -1   3      -3.94976346        25408.498     1.000
                                                      0.250    -0.000

   7   3p3/2 -3/2  -2  14      -2.03085770        -3604.152    -1.000
   7   3p3/2 -1/2  -2   3      -2.03096948        -1195.898    -0.338
   7   3p1/2 -1/2   1   5      -2.09261419        -6336.074     0.338
   7   3p3/2  1/2  -2   3      -2.03108167         1206.980     0.328
   7   3p1/2  1/2   1   3      -2.09250161         6324.930    -0.328
   7   3p3/2  3/2  -2   3      -2.03119426         3604.216     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.502
                                      (S)            -0.505
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000067

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21622247     -2312161.767    -0.990
   8   1s1/2  1/2  -1   2    -430.21623410      2312161.393     0.990
                                                     -0.374     0.000

   8   2s1/2 -1/2  -1   7     -48.05973634      -209116.415    -0.998
   8   2s1/2  1/2  -1   3     -48.06204554       209103.559     0.998
                                                    -12.855     0.000

   8   2p3/2 -3/2  -2   9     -40.11466180       -35187.836    -0.998
   8   2p3/2 -1/2  -2   3     -40.11526365       -11700.961    -0.335
   8   2p1/2 -1/2   1   5     -40.74945951       -61910.336     0.334
   8   2p3/2  1/2  -2   3     -40.11586662        11757.109     0.330
   8   2p1/2  1/2   1   3     -40.74886989        61856.392    -0.329
   8   2p3/2  3/2  -2   3     -40.11647071        35185.665     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49654060       -29947.495    -1.000
   8   3s1/2  1/2  -1   3      -4.50196004        29953.059     1.000
                                                      5.564    -0.000

   8   3p3/2 -3/2  -2  14      -2.38908016        -4286.558    -1.000
   8   3p3/2 -1/2  -2   4      -2.39075724        -1354.422    -0.392
   8   3p1/2 -1/2   1   5      -2.46944356        -7642.285     0.392
   8   3p3/2  1/2  -2   4      -2.39250940         1520.281     0.270
   8   3p1/2  1/2   1   4      -2.46768338         7475.168    -0.270
   8   3p3/2  3/2  -2   3      -2.39434769         4287.816     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.632
                                      (S)            -7.666
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000537


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318118116
                  INT       -0.0318118116     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000327051
                  INT       -0.0000327051     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007460
                  INT        0.0000007460     RAT   1.0000000001
 IT   2  charge   DNS       -0.0337429674
                  INT       -0.0337429674     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000131705
                  INT       -0.0000131705     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000261537
                  INT       -0.0000261537     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106566732
                  INT       -0.0106566732     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009593635
                  INT       -0.0009593635     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000264743
                  INT        0.0000264743     RAT   1.0000000000
 IT   4  charge   DNS        0.0087856852
                  INT        0.0087856852     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015476452
                  INT       -0.0015476452     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000056021
                  INT        0.0000056021     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662403
                  INT       -0.0323662403     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000281975
                  INT       -0.0000281975     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001712
                  INT       -0.0000001712     RAT   1.0000000002
 IT   6  charge   DNS       -0.0455682772
                  INT       -0.0455682772     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001900835
                  INT       -0.0001900835     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000108447
                  INT        0.0000108447     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332360078
                  INT       -0.0332360078     RAT   1.0000000000
 IT   7  spin     DNS        0.0002398372
                  INT        0.0002398372     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000192692
                  INT       -0.0000192692     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135054230
                  INT       -0.0135054230     RAT   1.0000000000
 IT   8  spin     DNS        0.0021473161
                  INT        0.0021473161     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000698793
                  INT       -0.0000698793     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999811115
 <SCF>:     TOTDOSEF    32.7677281371  TOTDOSEFX   32.7677281371

 <CHRDNS>:  TOTNOS       8.9999811115  DQ          -0.0000188885
 <CHRDNS>:  TOTDOS      32.7677281371  TOTDOSX     32.7677281371


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001889 els.
 E_F CORRECTION      0.00000058
 NEW FERMI ENERGY    0.69817408


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.61 s     -0.00
  p    1.7075   1.5373    0.0023  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0061   0.0003  -0.00056 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0015   0.0002  -0.00014  0.00000   -0.00
 sum   3.9183   2.9787    0.0100   0.0001  -0.00053 -0.00001    -0.61 v+c   -0.62
 E_band         1.28516999 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.55 s      0.19
  p    2.7905   0.6737   -0.0062   0.0000   0.00010 -0.00001    -0.01 ns    -0.00
  d   16.2742   2.5999   -0.1710  -0.0020   0.00788 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  19.6711   3.9028   -0.1760  -0.0019   0.00786 -0.00013    -0.59 v+c   -0.40
 E_band         2.20318127 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.65 s      1.73
  p    2.6293   0.7385   -0.0040  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6082   3.5896   -0.1304  -0.0168   0.00351  0.00026     0.13 cor    1.72
  f    0.3864   0.0636    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.8236   4.9964   -0.1331  -0.0172   0.00351  0.00026    -1.53 v+c    0.19
 E_band         2.85270777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.52 s      4.92
  p    2.5784   0.7775   -0.0024  -0.0008   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6003   4.6015    0.1067  -0.0474  -0.01506  0.00046     0.37 cor    4.90
  f    0.3718   0.0607    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.7508   6.0763    0.1056  -0.0486  -0.01506  0.00045    -3.15 v+c    1.75
 E_band         3.49320599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0012   0.0002  -0.00000 -0.00000     0.58 s      0.01
  p    1.6598   1.5402    0.0032   0.0000  -0.00010  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0034  -0.0005   0.00047  0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00008 -0.00000    0.00
 sum   4.2091   3.0034    0.0002  -0.0005   0.00045  0.00000     0.59 v+c    0.59
 E_band         1.27273673 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0014  -0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.4273   0.7100    0.0037  -0.0004  -0.00010  0.00001     0.01 ns     0.00
  d   13.3564   2.5929    0.0970   0.0001  -0.00410  0.00006     0.01 cor   -0.05
  f    0.4032   0.0680   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  16.4210   3.9262    0.1013  -0.0005  -0.00413  0.00007     0.06 v+c    0.00
 E_band         2.17287174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0014   0.0001  -0.00000 -0.00000     0.42 s     -0.50
  p    2.3118   0.7705    0.0038  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.8288   3.5863    0.1421   0.0065  -0.00435 -0.00013    -0.06 cor   -0.50
  f    0.3869   0.0649   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  20.7614   5.0181    0.1464   0.0061  -0.00439 -0.00013     0.38 v+c   -0.12
 E_band         2.81792472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.66 s     -7.67
  p    2.2893   0.8041    0.0022   0.0008  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.0783   4.6066    0.0307   0.0747   0.02785 -0.00090    -0.66 cor   -7.63
  f    0.3716   0.0620   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum  23.9775   6.0987    0.0335   0.0761   0.02785 -0.00091     3.99 v+c   -3.64
 E_band         3.46714822 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7677   9.0000             0.0028           -0.00007
 E_band         4.88930915 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978666046237654     
 <SCF>:   QEL    21.902802699470026     
 <SCF>:   QEL    22.996361272751795     
 <SCF>:   QEL    24.076328759565030     
 <SCF>:   QEL    13.003445666630057     
 <SCF>:   QEL    21.926233325381492     
 <SCF>:   QEL    23.018124251939039     
 <SCF>:   QEL    24.098673247190000     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97867  -0.02133  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09867   0.09867   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943338

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750713
 *******************************************************************************

     rms-error for type  1:  V =  1.2750D-04     B =  4.3885D-05
     rms-error for type  2:  V =  5.4903D-05     B =  1.4395D-05
     rms-error for type  3:  V =  6.3669D-05     B =  2.1093D-04
     rms-error for type  4:  V =  9.7445D-05     B =  2.3813D-04
     rms-error for type  5:  V =  1.3929D-04     B =  3.0782D-05
     rms-error for type  6:  V =  7.8861D-05     B =  1.0722D-04
     rms-error for type  7:  V =  7.0631D-05     B =  2.7254D-04
     rms-error for type  8:  V =  1.9603D-04     B =  3.4197D-04
     iter.  48     average:  V =  1.9603D-04     B =  3.4197D-04

     execution time for last iteration        11.054 sec


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


 *******************************************************************************
  48 ERR 0.196E-03 0.342E-03 EF  0.69817  0.00000 D  32.768 M   0.0028  -0.0001
     ETOT      -3090.29943338    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391695     2     2    core     -
          Al     1  13   2  s  1/2      -6.753909     2     4    core     -
          Al     1  13   2  p  1/2      -3.997034
          Al     1  13   2  p  3/2      -3.964705     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629413     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140423     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696228
          Ti     2  22   2  p  3/2     -31.273230     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376509     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692251
          Ti     2  22   3  p  3/2      -1.644115     6    18    core     -

          V      3  23   1  s  1/2    -392.037237     2     2    core     -
          V      3  23   2  s  1/2     -42.992686     2     4    core     -
          V      3  23   2  p  1/2     -36.117029
          V      3  23   2  p  3/2     -35.596737     6    10    core     -
          V      3  23   3  s  1/2      -3.938711     2    12    core     -
          V      3  23   3  p  1/2      -2.082304
          V      3  23   3  p  3/2      -2.020846     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207869     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052963     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741205
          Cr     4  24   2  p  3/2     -40.107611     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492225     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461807
          Cr     4  24   3  p  3/2      -2.385083     6    18    core     -

          Al     5  13   1  s  1/2    -109.404685     2     2    core     -
          Al     5  13   2  s  1/2      -6.763533     2     4    core     -
          Al     5  13   2  p  1/2      -4.006770
          Al     5  13   2  p  3/2      -3.974424     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642721     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154903     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710579
          Ti     6  22   2  p  3/2     -31.287587     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387493     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654100     6    18    core     -

          V      7  23   1  s  1/2    -392.050085     2     2    core     -
          V      7  23   2  s  1/2     -43.005889     2     4    core     -
          V      7  23   2  p  1/2     -36.130186
          V      7  23   2  p  3/2     -35.609896     6    10    core     -
          V      7  23   3  s  1/2      -3.949589     2    12    core     -
          V      7  23   3  p  1/2      -2.092556
          V      7  23   3  p  3/2      -2.031024     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216320     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060933     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749212
          Cr     8  24   2  p  3/2     -40.115614     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499249     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468482
          Cr     8  24   3  p  3/2      -2.391713     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169837      -345272.330    -0.997
   1   1s1/2  1/2  -1   2    -109.39169245       345272.331     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75391248       -23340.207    -1.000
   1   2s1/2  1/2  -1   2      -6.75390609        23340.204     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96470835        -3544.620    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470589        -1181.766    -0.333
   1   2p1/2 -1/2   1   5      -3.99703303        -6006.209     0.333
   1   2p3/2  1/2  -2   3      -3.96470343         1181.315     0.333
   1   2p1/2  1/2   1   2      -3.99703549         6006.660    -0.333
   1   2p3/2  3/2  -2   2      -3.96470097         3544.620     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    -355.62941317     -1761355.134    -0.992
   2   1s1/2  1/2  -1   1    -355.62941289      1761355.134     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14044638      -154129.490    -0.999
   2   2s1/2  1/2  -1   2     -38.14040026       154129.740     0.999
                                                      0.251    -0.000

   2   2p3/2 -3/2  -2  10     -31.27324842       -25846.317    -0.998
   2   2p3/2 -1/2  -2   4     -31.27323627        -8616.068    -0.333
   2   2p1/2 -1/2   1   5     -31.69622249       -45067.272     0.332
   2   2p3/2  1/2  -2   3     -31.27322413         8614.825     0.333
   2   2p1/2  1/2   1   3     -31.69623439        45068.472    -0.332
   2   2p3/2  3/2  -2   2     -31.27321199        25846.360     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37657455       -21229.556    -1.000
   2   3s1/2  1/2  -1   3      -3.37644364        21229.491     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.64417882        -2968.307    -1.000
   2   3p3/2 -1/2  -2   4      -1.64413622         -991.650    -0.331
   2   3p1/2 -1/2   1   5      -1.69223002        -5188.181     0.331
   2   3p3/2  1/2  -2   3      -1.64409369          987.232     0.336
   2   3p1/2  1/2   1   3      -1.69227266         5192.617    -0.335
   2   3p3/2  3/2  -2   3      -1.64405124         2968.288     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03723790     -2023733.372    -0.991
   3   1s1/2  1/2  -1   2    -392.03723620      2023733.428     0.991
                                                      0.056    -0.000

   3   2s1/2 -1/2  -1   7     -42.99290372      -180156.776    -0.998
   3   2s1/2  1/2  -1   3     -42.99246758       180159.180     0.998
                                                      2.404    -0.000

   3   2p3/2 -3/2  -2   9     -35.59690859       -30275.878    -0.998
   3   2p3/2 -1/2  -2   3     -35.59679417       -10097.609    -0.332
   3   2p1/2 -1/2   1   5     -36.11697295       -53008.072     0.331
   3   2p3/2  1/2  -2   3     -35.59667981        10086.456     0.333
   3   2p1/2  1/2   1   3     -36.11708493        53018.813    -0.332
   3   2p3/2  3/2  -2   3     -35.59656549        30276.285     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93927662       -25394.053    -1.000
   3   3s1/2  1/2  -1   3      -3.93814505        25393.286     1.000
                                                     -0.767     0.000

   3   3p3/2 -3/2  -2  14      -2.02139898        -3600.701    -1.000
   3   3p3/2 -1/2  -2   4      -2.02102575        -1218.899    -0.317
   3   3p1/2 -1/2   1   5      -2.08212363        -6305.683     0.317
   3   3p3/2  1/2  -2   3      -2.02065703         1182.464     0.349
   3   3p1/2  1/2   1   3      -2.08249349         6342.296    -0.349
   3   3p3/2  3/2  -2   3      -2.02029267         3600.520     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.684
                                      (S)             1.693
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000311

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20787412     -2312160.042    -0.990
   4   1s1/2  1/2  -1   2    -430.20786447      2312160.286     0.990
                                                      0.244    -0.000

   4   2s1/2 -1/2  -1   7     -48.05369832      -209105.331    -0.998
   4   2s1/2  1/2  -1   3     -48.05222694       209113.517     0.998
                                                      8.186    -0.000

   4   2p3/2 -3/2  -2   9     -40.10818775       -35185.918    -0.998
   4   2p3/2 -1/2  -2   3     -40.10780284       -11746.818    -0.331
   4   2p1/2 -1/2   1   5     -40.74101787       -61865.985     0.330
   4   2p3/2  1/2  -2   3     -40.10741838        11711.017     0.334
   4   2p1/2  1/2   1   3     -40.74139384        61900.383    -0.333
   4   2p3/2  3/2  -2   3     -40.10703438        35187.300     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49395211       -29944.261    -1.000
   4   3s1/2  1/2  -1   3      -4.49049809        29940.693     1.000
                                                     -3.568     0.000

   4   3p3/2 -3/2  -2  14      -2.38676153        -4285.517    -1.000
   4   3p3/2 -1/2  -2   4      -2.38560940        -1484.537    -0.293
   4   3p1/2 -1/2   1   5      -2.46127827        -7506.945     0.293
   4   3p3/2  1/2  -2   4      -2.38449147         1378.953     0.371
   4   3p1/2  1/2   1   4      -2.46240134         7613.333    -0.371
   4   3p3/2  3/2  -2   3      -2.38340486         4284.712     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.840
                                      (S)             4.862
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000380

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468288      -345274.309    -0.997
   5   1s1/2  1/2  -1   2    -109.40468775       345274.312     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353072       -23347.314    -1.000
   5   2s1/2  1/2  -1   2      -6.76353515        23347.319     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442148        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442314        -1181.955    -0.333
   5   2p1/2 -1/2   1   5      -4.00677110        -6009.441     0.333
   5   2p3/2  1/2  -2   3      -3.97442481         1182.260     0.333
   5   2p1/2  1/2   1   3      -4.00676943         6009.135    -0.333
   5   2p3/2  3/2  -2   2      -3.97442647         3546.322     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64272287     -1761354.172    -0.992
   6   1s1/2  1/2  -1   2    -355.64271901      1761354.189     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489553      -154129.064    -0.999
   6   2s1/2  1/2  -1   2     -38.15491060       154128.962     0.999
                                                     -0.102     0.000

   6   2p3/2 -3/2  -2  10     -31.28758227       -25846.038    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758569        -8615.169    -0.333
   6   2p1/2 -1/2   1   5     -31.71058111       -45067.485     0.332
   6   2p3/2  1/2  -2   2     -31.28758910         8615.518     0.333
   6   2p1/2  1/2   1   2     -31.71057780        45067.154    -0.332
   6   2p3/2  3/2  -2   2     -31.28759252        25846.020     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38747285       -21248.809    -1.000
   6   3s1/2  1/2  -1   3      -3.38751283        21248.860     1.000
                                                      0.051    -0.000

   6   3p3/2 -3/2  -2  14      -1.65408148        -2972.731    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409360         -990.284    -0.334
   6   3p1/2 -1/2   1   5      -1.70233252        -5198.620     0.334
   6   3p3/2  1/2  -2   3      -1.65410572          991.544     0.333
   6   3p1/2  1/2   1   3      -1.70232030         5197.341    -0.332
   6   3p3/2  3/2  -2   3      -1.65411785         2972.748     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.035
                                      (S)            -0.035
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000028

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008552     -2023733.533    -0.991
   7   1s1/2  1/2  -1   2    -392.05008413      2023733.524     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.00581541      -180158.441    -0.998
   7   2s1/2  1/2  -1   3     -43.00596220       180157.626     0.998
                                                     -0.815     0.000

   7   2p3/2 -3/2  -2   9     -35.60983861       -30276.073    -0.998
   7   2p3/2 -1/2  -2   3     -35.60987682       -10090.139    -0.333
   7   2p1/2 -1/2   1   5     -36.13020474       -53015.096     0.332
   7   2p3/2  1/2  -2   3     -35.60991503        10093.865     0.333
   7   2p1/2  1/2   1   3     -36.13016734        53011.510    -0.332
   7   2p3/2  3/2  -2   2     -35.60995325        30275.935     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94940012       -25408.243    -1.000
   7   3s1/2  1/2  -1   3      -3.94977715        25408.516     1.000
                                                      0.274    -0.000

   7   3p3/2 -3/2  -2  14      -2.03084077        -3604.151    -1.000
   7   3p3/2 -1/2  -2   3      -2.03096261        -1195.407    -0.339
   7   3p1/2 -1/2   1   5      -2.09261764        -6336.570     0.338
   7   3p3/2  1/2  -2   3      -2.03108492         1207.489     0.328
   7   3p1/2  1/2   1   3      -2.09249489         6324.420    -0.328
   7   3p3/2  3/2  -2   3      -2.03120773         3604.220     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.547
                                      (S)            -0.550
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000075

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21631423     -2312161.831    -0.990
   8   1s1/2  1/2  -1   2    -430.21632573      2312161.460     0.990
                                                     -0.371     0.000

   8   2s1/2 -1/2  -1   7     -48.05978653      -209116.492    -0.998
   8   2s1/2  1/2  -1   3     -48.06207865       209103.730     0.998
                                                    -12.762     0.000

   8   2p3/2 -3/2  -2   9     -40.11471643       -35187.855    -0.998
   8   2p3/2 -1/2  -2   3     -40.11531383       -11701.176    -0.335
   8   2p1/2 -1/2   1   5     -40.74950577       -61910.184     0.334
   8   2p3/2  1/2  -2   3     -40.11591233        11756.908     0.330
   8   2p1/2  1/2   1   3     -40.74892051        61856.640    -0.329
   8   2p3/2  3/2  -2   3     -40.11651194        35185.700     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49656030       -29947.537    -1.000
   8   3s1/2  1/2  -1   3      -4.50193865        29953.073     1.000
                                                      5.536    -0.000

   8   3p3/2 -3/2  -2  14      -2.38909956        -4286.567    -1.000
   8   3p3/2 -1/2  -2   4      -2.39076438        -1354.935    -0.392
   8   3p1/2 -1/2   1   5      -2.46943495        -7641.780     0.392
   8   3p3/2  1/2  -2   4      -2.39250317         1519.519     0.271
   8   3p1/2  1/2   1   4      -2.46768818         7475.944    -0.270
   8   3p3/2  3/2  -2   3      -2.39432673         4287.818     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.564
                                      (S)            -7.597
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000532


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318117682
                  INT       -0.0318117682     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000328078
                  INT       -0.0000328078     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007584
                  INT        0.0000007584     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337436889
                  INT       -0.0337436889     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000127662
                  INT       -0.0000127662     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000261676
                  INT       -0.0000261676     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106570377
                  INT       -0.0106570377     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009489623
                  INT       -0.0009489623     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000258721
                  INT        0.0000258721     RAT   1.0000000000
 IT   4  charge   DNS        0.0087861006
                  INT        0.0087861006     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015340535
                  INT       -0.0015340535     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000054239
                  INT        0.0000054239     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662351
                  INT       -0.0323662351     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000281407
                  INT       -0.0000281407     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001618
                  INT       -0.0000001618     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455683801
                  INT       -0.0455683801     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001909108
                  INT       -0.0001909108     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000107062
                  INT        0.0000107062     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332358994
                  INT       -0.0332358994     RAT   1.0000000000
 IT   7  spin     DNS        0.0002416153
                  INT        0.0002416153     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000196658
                  INT       -0.0000196658     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135054959
                  INT       -0.0135054959     RAT   1.0000000000
 IT   8  spin     DNS        0.0021244210
                  INT        0.0021244210     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000694784
                  INT       -0.0000694784     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999540804
 <SCF>:     TOTDOSEF    32.7679143797  TOTDOSEFX   32.7679143797

 <CHRDNS>:  TOTNOS       8.9999540804  DQ          -0.0000459196
 <CHRDNS>:  TOTDOS      32.7679143797  TOTDOSX     32.7679143797


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00004592 els.
 E_F CORRECTION      0.00000140
 NEW FERMI ENERGY    0.69817548


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.61 s     -0.00
  p    1.7075   1.5373    0.0022  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0060   0.0003  -0.00056 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0014   0.0002  -0.00014  0.00000   -0.00
 sum   3.9183   2.9787    0.0098   0.0001  -0.00052 -0.00001    -0.62 v+c   -0.62
 E_band         1.28517484 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.55 s      0.19
  p    2.7905   0.6737   -0.0064   0.0000   0.00010 -0.00001    -0.01 ns    -0.00
  d   16.2743   2.5999   -0.1699  -0.0020   0.00780 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  19.6712   3.9028   -0.1751  -0.0019   0.00778 -0.00013    -0.59 v+c   -0.40
 E_band         2.20318302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.63 s      1.69
  p    2.6293   0.7385   -0.0041  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6083   3.5896   -0.1301  -0.0165   0.00354  0.00026     0.13 cor    1.68
  f    0.3864   0.0636    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.8238   4.9964   -0.1330  -0.0169   0.00354  0.00025    -1.51 v+c    0.17
 E_band         2.85271381 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.49 s      4.86
  p    2.5785   0.7775   -0.0026  -0.0008   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6006   4.6015    0.1046  -0.0468  -0.01483  0.00045     0.36 cor    4.84
  f    0.3718   0.0607    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.7511   6.0763    0.1033  -0.0480  -0.01483  0.00045    -3.13 v+c    1.71
 E_band         3.49321213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0012   0.0002  -0.00000 -0.00000     0.56 s      0.01
  p    1.6598   1.5402    0.0032   0.0000  -0.00010  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0034  -0.0005   0.00046  0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00008 -0.00000    0.00
 sum   4.2091   3.0035    0.0000  -0.0005   0.00044  0.00000     0.57 v+c    0.58
 E_band         1.27274222 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0014  -0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    2.4273   0.7100    0.0035  -0.0004  -0.00010  0.00001     0.01 ns     0.00
  d   13.3564   2.5929    0.0954   0.0001  -0.00406  0.00006     0.01 cor   -0.03
  f    0.4032   0.0680   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  16.4210   3.9262    0.0995  -0.0006  -0.00408  0.00007     0.04 v+c    0.00
 E_band         2.17287440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0014   0.0001  -0.00000 -0.00000     0.45 s     -0.55
  p    2.3118   0.7705    0.0036  -0.0003  -0.00010  0.00001     0.01 ns     0.00
  d   17.8288   3.5863    0.1406   0.0067  -0.00425 -0.00014    -0.06 cor   -0.55
  f    0.3869   0.0649   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  20.7614   5.0181    0.1447   0.0063  -0.00428 -0.00013     0.40 v+c   -0.15
 E_band         2.81792908 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.61 s     -7.60
  p    2.2893   0.8041    0.0020   0.0008  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.0786   4.6066    0.0303   0.0740   0.02762 -0.00090    -0.65 cor   -7.56
  f    0.3716   0.0620   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum  23.9778   6.0987    0.0329   0.0755   0.02762 -0.00090     3.95 v+c   -3.62
 E_band         3.46715511 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7679   9.0000             0.0029           -0.00008
 E_band         4.88931867 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978670724254441     
 <SCF>:   QEL    21.902796671495707     
 <SCF>:   QEL    22.996362202943494     
 <SCF>:   QEL    24.076327471427685     
 <SCF>:   QEL    13.003452555092924     
 <SCF>:   QEL    21.926229776030574     
 <SCF>:   QEL    23.018123088851567     
 <SCF>:   QEL    24.098672999095221     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97867  -0.02133   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09867   0.09867  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943336

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750713
 *******************************************************************************

     rms-error for type  1:  V =  1.4008D-04     B =  3.3485D-05
     rms-error for type  2:  V =  1.0592D-04     B =  4.9100D-06
     rms-error for type  3:  V =  3.8516D-05     B =  1.8515D-04
     rms-error for type  4:  V =  7.7728D-05     B =  2.4652D-04
     rms-error for type  5:  V =  1.7697D-04     B =  2.4323D-05
     rms-error for type  6:  V =  2.7736D-05     B =  8.5817D-05
     rms-error for type  7:  V =  5.8126D-05     B =  2.2585D-04
     rms-error for type  8:  V =  1.7625D-04     B =  3.1778D-04
     iter.  49     average:  V =  1.7697D-04     B =  3.1778D-04

     execution time for last iteration        11.052 sec


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


 *******************************************************************************
  49 ERR 0.177E-03 0.318E-03 EF  0.69818  0.00000 D  32.768 M   0.0029  -0.0001
     ETOT      -3090.29943336    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391697     2     2    core     -
          Al     1  13   2  s  1/2      -6.753908     2     4    core     -
          Al     1  13   2  p  1/2      -3.997033
          Al     1  13   2  p  3/2      -3.964703     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629419     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140425     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696231
          Ti     2  22   2  p  3/2     -31.273232     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376508     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692250
          Ti     2  22   3  p  3/2      -1.644114     6    18    core     -

          V      3  23   1  s  1/2    -392.037243     2     2    core     -
          V      3  23   2  s  1/2     -42.992687     2     4    core     -
          V      3  23   2  p  1/2     -36.117031
          V      3  23   2  p  3/2     -35.596739     6    10    core     -
          V      3  23   3  s  1/2      -3.938709     2    12    core     -
          V      3  23   3  p  1/2      -2.082303
          V      3  23   3  p  3/2      -2.020845     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207883     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052969     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741213
          Cr     4  24   2  p  3/2     -40.107618     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492224     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461806
          Cr     4  24   3  p  3/2      -2.385082     6    18    core     -

          Al     5  13   1  s  1/2    -109.404687     2     2    core     -
          Al     5  13   2  s  1/2      -6.763532     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974423     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642727     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154904     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710581
          Ti     6  22   2  p  3/2     -31.287589     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654098     6    18    core     -

          V      7  23   1  s  1/2    -392.050092     2     2    core     -
          V      7  23   2  s  1/2     -43.005891     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092555
          V      7  23   3  p  3/2      -2.031023     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216334     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060939     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749219
          Cr     8  24   2  p  3/2     -40.115621     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499248     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468481
          Cr     8  24   3  p  3/2      -2.391712     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170029      -345272.336    -0.997
   1   1s1/2  1/2  -1   2    -109.39169426       345272.337     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75391100       -23340.207    -1.000
   1   2s1/2  1/2  -1   2      -6.75390449        23340.204     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96470691        -3544.620    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470440        -1181.770    -0.333
   1   2p1/2 -1/2   1   5      -3.99703149        -6006.205     0.333
   1   2p3/2  1/2  -2   3      -3.96470189         1181.310     0.333
   1   2p1/2  1/2   1   2      -3.99703400         6006.665    -0.333
   1   2p3/2  3/2  -2   2      -3.96469938         3544.620     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    -355.62941877     -1761355.140    -0.992
   2   1s1/2  1/2  -1   1    -355.62941851      1761355.139     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14044801      -154129.498    -0.999
   2   2s1/2  1/2  -1   2     -38.14040187       154129.749     0.999
                                                      0.251    -0.000

   2   2p3/2 -3/2  -2  10     -31.27325048       -25846.319    -0.998
   2   2p3/2 -1/2  -2   4     -31.27323834        -8616.068    -0.333
   2   2p1/2 -1/2   1   5     -31.69622459       -45067.275     0.332
   2   2p3/2  1/2  -2   3     -31.27322620         8614.825     0.333
   2   2p1/2  1/2   1   3     -31.69623649        45068.475    -0.332
   2   2p3/2  3/2  -2   2     -31.27321406        25846.361     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37657332       -21229.556    -1.000
   2   3s1/2  1/2  -1   3      -3.37644239        21229.491     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.64417764        -2968.307    -1.000
   2   3p3/2 -1/2  -2   4      -1.64413503         -991.650    -0.331
   2   3p1/2 -1/2   1   5      -1.69222883        -5188.181     0.331
   2   3p3/2  1/2  -2   3      -1.64409250          987.232     0.336
   2   3p1/2  1/2   1   3      -1.69227147         5192.617    -0.335
   2   3p3/2  3/2  -2   3      -1.64405005         2968.288     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03724338     -2023733.378    -0.991
   3   1s1/2  1/2  -1   2    -392.03724168      2023733.433     0.991
                                                      0.055    -0.000

   3   2s1/2 -1/2  -1   7     -42.99290365      -180156.795    -0.998
   3   2s1/2  1/2  -1   3     -42.99247122       180159.179     0.998
                                                      2.383    -0.000

   3   2p3/2 -3/2  -2   9     -35.59690935       -30275.882    -0.998
   3   2p3/2 -1/2  -2   3     -35.59679591       -10097.563    -0.332
   3   2p1/2 -1/2   1   5     -36.11697568       -53008.121     0.331
   3   2p3/2  1/2  -2   3     -35.59668251        10086.504     0.333
   3   2p1/2  1/2   1   3     -36.11708671        53018.771    -0.332
   3   2p3/2  3/2  -2   3     -35.59656916        30276.285     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93927046       -25394.050    -1.000
   3   3s1/2  1/2  -1   3      -3.93814851        25393.290     1.000
                                                     -0.760     0.000

   3   3p3/2 -3/2  -2  14      -2.02139299        -3600.701    -1.000
   3   3p3/2 -1/2  -2   4      -2.02102297        -1218.736    -0.317
   3   3p1/2 -1/2   1   5      -2.08212383        -6305.847     0.317
   3   3p3/2  1/2  -2   3      -2.02065738         1182.611     0.349
   3   3p1/2  1/2   1   3      -2.08249055         6342.149    -0.349
   3   3p3/2  3/2  -2   3      -2.02029608         3600.521     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.670
                                      (S)             1.679
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000308

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20788797     -2312160.053    -0.990
   4   1s1/2  1/2  -1   2    -430.20787837      2312160.295     0.990
                                                      0.242    -0.000

   4   2s1/2 -1/2  -1   7     -48.05369978      -209105.378    -0.998
   4   2s1/2  1/2  -1   3     -48.05223791       209113.511     0.998
                                                      8.132    -0.000

   4   2p3/2 -3/2  -2   9     -40.10819124       -35185.927    -0.998
   4   2p3/2 -1/2  -2   3     -40.10780881       -11746.703    -0.331
   4   2p1/2 -1/2   1   5     -40.74102638       -61866.104     0.330
   4   2p3/2  1/2  -2   3     -40.10742684        11711.134     0.334
   4   2p1/2  1/2   1   3     -40.74139992        61900.280    -0.333
   4   2p3/2  3/2  -2   3     -40.10704532        35187.300     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394033       -29944.250    -1.000
   4   3s1/2  1/2  -1   3      -4.49050826        29940.709     1.000
                                                     -3.540     0.000

   4   3p3/2 -3/2  -2  14      -2.38675020        -4285.515    -1.000
   4   3p3/2 -1/2  -2   4      -2.38560556        -1484.160    -0.294
   4   3p1/2 -1/2   1   5      -2.46128067        -7507.325     0.293
   4   3p3/2  1/2  -2   4      -2.38449467         1379.245     0.371
   4   3p1/2  1/2   1   4      -2.46239666         7613.039    -0.371
   4   3p3/2  3/2  -2   3      -2.38341472         4284.715     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.812
                                      (S)             4.834
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000378

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468498      -345274.315    -0.997
   5   1s1/2  1/2  -1   2    -109.40468971       345274.318     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352982       -23347.313    -1.000
   5   2s1/2  1/2  -1   2      -6.76353409        23347.318     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442059        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442219        -1181.960    -0.333
   5   2p1/2 -1/2   1   5      -4.00677008        -6009.436     0.333
   5   2p3/2  1/2  -2   3      -3.97442379         1182.254     0.333
   5   2p1/2  1/2   1   3      -4.00676848         6009.141    -0.333
   5   2p3/2  3/2  -2   2      -3.97442539         3546.322     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64272879     -1761354.179    -0.992
   6   1s1/2  1/2  -1   2    -355.64272498      1761354.195     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489760      -154129.070    -0.999
   6   2s1/2  1/2  -1   2     -38.15491127       154128.975     0.999
                                                     -0.094     0.000

   6   2p3/2 -3/2  -2  10     -31.28758468       -25846.040    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758774        -8615.188    -0.333
   6   2p1/2 -1/2   1   5     -31.71058283       -45067.471     0.332
   6   2p3/2  1/2  -2   2     -31.28759079         8615.500     0.333
   6   2p1/2  1/2   1   2     -31.71057988        45067.176    -0.332
   6   2p3/2  3/2  -2   2     -31.28759384        25846.023     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38747368       -21248.809    -1.000
   6   3s1/2  1/2  -1   3      -3.38750949        21248.858     1.000
                                                      0.050    -0.000

   6   3p3/2 -3/2  -2  14      -1.65408236        -2972.731    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409311         -990.354    -0.334
   6   3p1/2 -1/2   1   5      -1.70233065        -5198.548     0.334
   6   3p3/2  1/2  -2   3      -1.65410386          991.473     0.333
   6   3p1/2  1/2   1   3      -1.70231980         5197.412    -0.332
   6   3p3/2  3/2  -2   3      -1.65411462         2972.748     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.028
                                      (S)            -0.028
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000031

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05009225     -2023733.540    -0.991
   7   1s1/2  1/2  -1   2    -392.05009084      2023733.531     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.00581539      -180158.464    -0.998
   7   2s1/2  1/2  -1   3     -43.00596668       180157.624     0.998
                                                     -0.840     0.000

   7   2p3/2 -3/2  -2   9     -35.60983959       -30276.078    -0.998
   7   2p3/2 -1/2  -2   3     -35.60987897       -10090.082    -0.333
   7   2p1/2 -1/2   1   5     -36.13020810       -53015.155     0.332
   7   2p3/2  1/2  -2   3     -35.60991836        10093.923     0.333
   7   2p1/2  1/2   1   3     -36.13016955        53011.458    -0.332
   7   2p3/2  3/2  -2   2     -35.60995776        30275.935     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94939315       -25408.238    -1.000
   7   3s1/2  1/2  -1   3      -3.94978185        25408.520     1.000
                                                      0.282    -0.000

   7   3p3/2 -3/2  -2  14      -2.03083401        -3604.150    -1.000
   7   3p3/2 -1/2  -2   4      -2.03095961        -1195.222    -0.339
   7   3p1/2 -1/2   1   5      -2.09261850        -6336.755     0.338
   7   3p3/2  1/2  -2   3      -2.03108572         1207.679     0.328
   7   3p1/2  1/2   1   3      -2.09249195         6324.228    -0.328
   7   3p3/2  3/2  -2   3      -2.03121236         3604.221     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.564
                                      (S)            -0.567
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000078

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632876     -2312161.841    -0.990
   8   1s1/2  1/2  -1   2    -430.21634022      2312161.471     0.990
                                                     -0.370     0.000

   8   2s1/2 -1/2  -1   7     -48.05979664      -209116.491    -0.998
   8   2s1/2  1/2  -1   3     -48.06208081       209103.773     0.998
                                                    -12.718     0.000

   8   2p3/2 -3/2  -2   9     -40.11472675       -35187.856    -0.998
   8   2p3/2 -1/2  -2   3     -40.11532209       -11701.273    -0.335
   8   2p1/2 -1/2   1   5     -40.74951205       -61910.100     0.334
   8   2p3/2  1/2  -2   3     -40.11591851        11756.812     0.330
   8   2p1/2  1/2   1   3     -40.74892883        61856.742    -0.329
   8   2p3/2  3/2  -2   3     -40.11651604        35185.708     0.998
                                                      0.032     0.000

   8   3s1/2 -1/2  -1  11      -4.49656878       -29947.546    -1.000
   8   3s1/2  1/2  -1   3      -4.50192818        29953.067     1.000
                                                      5.521    -0.000

   8   3p3/2 -3/2  -2  14      -2.38910795        -4286.568    -1.000
   8   3p3/2 -1/2  -2   4      -2.39076713        -1355.170    -0.392
   8   3p1/2 -1/2   1   5      -2.46943043        -7641.543     0.391
   8   3p3/2  1/2  -2   4      -2.39249977         1519.169     0.271
   8   3p1/2  1/2   1   4      -2.46768983         7476.297    -0.271
   8   3p3/2  3/2  -2   3      -2.39431658         4287.817     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.534
                                      (S)            -7.568
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000529


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318118763
                  INT       -0.0318118763     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000328317
                  INT       -0.0000328317     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007627
                  INT        0.0000007627     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337430262
                  INT       -0.0337430262     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000126217
                  INT       -0.0000126217     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000261561
                  INT       -0.0000261561     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106568703
                  INT       -0.0106568703     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009444999
                  INT       -0.0009444999     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000256308
                  INT        0.0000256308     RAT   1.0000000000
 IT   4  charge   DNS        0.0087861193
                  INT        0.0087861193     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015279637
                  INT       -0.0015279637     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000053549
                  INT        0.0000053549     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662939
                  INT       -0.0323662939     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000281057
                  INT       -0.0000281057     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001583
                  INT       -0.0000001583     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455682514
                  INT       -0.0455682514     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001911033
                  INT       -0.0001911033     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000106450
                  INT        0.0000106450     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332359559
                  INT       -0.0332359559     RAT   1.0000000000
 IT   7  spin     DNS        0.0002421448
                  INT        0.0002421448     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000198062
                  INT       -0.0000198062     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135058265
                  INT       -0.0135058265     RAT   1.0000000000
 IT   8  spin     DNS        0.0021144317
                  INT        0.0021144317     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000692820
                  INT       -0.0000692820     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999766500
 <SCF>:     TOTDOSEF    32.7676279326  TOTDOSEFX   32.7676279326

 <CHRDNS>:  TOTNOS       8.9999766500  DQ          -0.0000233500
 <CHRDNS>:  TOTDOS      32.7676279326  TOTDOSX     32.7676279326


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002335 els.
 E_F CORRECTION      0.00000071
 NEW FERMI ENERGY    0.69817619


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.61 s     -0.00
  p    1.7075   1.5373    0.0022  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0060   0.0003  -0.00056 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0014   0.0002  -0.00014  0.00000   -0.00
 sum   3.9183   2.9787    0.0097   0.0001  -0.00052 -0.00001    -0.62 v+c   -0.62
 E_band         1.28517671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.55 s      0.19
  p    2.7905   0.6737   -0.0064   0.0000   0.00010 -0.00001    -0.01 ns    -0.00
  d   16.2741   2.5999   -0.1694  -0.0020   0.00777 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  19.6711   3.9028   -0.1747  -0.0019   0.00775 -0.00013    -0.59 v+c   -0.40
 E_band         2.20318474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.62 s      1.68
  p    2.6293   0.7385   -0.0041  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6081   3.5896   -0.1299  -0.0164   0.00355  0.00025     0.13 cor    1.67
  f    0.3864   0.0636    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.8236   4.9964   -0.1329  -0.0168   0.00355  0.00025    -1.50 v+c    0.17
 E_band         2.85271358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.48 s      4.83
  p    2.5784   0.7775   -0.0026  -0.0008   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6003   4.6015    0.1037  -0.0465  -0.01473  0.00044     0.36 cor    4.81
  f    0.3718   0.0607    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.7508   6.0763    0.1023  -0.0477  -0.01473  0.00044    -3.11 v+c    1.70
 E_band         3.49321948 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0012   0.0002  -0.00000 -0.00000     0.56 s      0.01
  p    1.6597   1.5402    0.0031   0.0000  -0.00010  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0035  -0.0005   0.00045 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum   4.2091   3.0035   -0.0000  -0.0005   0.00043  0.00000     0.57 v+c    0.58
 E_band         1.27274431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0014  -0.0000  -0.00000 -0.00000     0.00 s     -0.03
  p    2.4273   0.7100    0.0034  -0.0004  -0.00010  0.00001     0.01 ns     0.00
  d   13.3563   2.5929    0.0948   0.0000  -0.00404  0.00006     0.01 cor   -0.03
  f    0.4032   0.0680   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  16.4209   3.9262    0.0988  -0.0006  -0.00407  0.00007     0.03 v+c    0.00
 E_band         2.17287558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0014   0.0001  -0.00000 -0.00000     0.45 s     -0.57
  p    2.3118   0.7705    0.0035  -0.0003  -0.00010  0.00001     0.01 ns     0.00
  d   17.8286   3.5863    0.1400   0.0068  -0.00420 -0.00014    -0.06 cor   -0.56
  f    0.3869   0.0649   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  20.7612   5.0181    0.1440   0.0064  -0.00424 -0.00013     0.40 v+c   -0.16
 E_band         2.81793077 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.59 s     -7.57
  p    2.2892   0.8041    0.0020   0.0008  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.0785   4.6066    0.0302   0.0737   0.02752 -0.00089    -0.65 cor   -7.53
  f    0.3716   0.0620   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum  23.9776   6.0987    0.0327   0.0752   0.02751 -0.00090     3.93 v+c   -3.61
 E_band         3.46715998 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7676   9.0000             0.0029           -0.00008
 E_band         4.88932380 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978670425296004     
 <SCF>:   QEL    21.902795766904681     
 <SCF>:   QEL    22.996357065360005     
 <SCF>:   QEL    24.076334679784587     
 <SCF>:   QEL    13.003452792105232     
 <SCF>:   QEL    21.926227911466725     
 <SCF>:   QEL    23.018121209485457     
 <SCF>:   QEL    24.098675730572221     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97867  -0.02133  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633   0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09868   0.09868  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943338

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750713
 *******************************************************************************

     rms-error for type  1:  V =  1.1693D-04     B =  3.0124D-05
     rms-error for type  2:  V =  1.1970D-04     B =  2.7072D-06
     rms-error for type  3:  V =  8.9794D-05     B =  1.7594D-04
     rms-error for type  4:  V =  2.5593D-05     B =  2.4803D-04
     rms-error for type  5:  V =  1.6662D-04     B =  2.2685D-05
     rms-error for type  6:  V =  1.8198D-05     B =  7.7685D-05
     rms-error for type  7:  V =  3.7303D-05     B =  2.0823D-04
     rms-error for type  8:  V =  1.3116D-04     B =  3.1089D-04
     iter.  50     average:  V =  1.6662D-04     B =  3.1089D-04

     execution time for last iteration        11.047 sec


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


 *******************************************************************************
  50 ERR 0.167E-03 0.311E-03 EF  0.69818  0.00000 D  32.768 M   0.0029  -0.0001
     ETOT      -3090.29943338    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391698     2     2    core     -
          Al     1  13   2  s  1/2      -6.753907     2     4    core     -
          Al     1  13   2  p  1/2      -3.997032
          Al     1  13   2  p  3/2      -3.964702     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629420     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140425     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696231
          Ti     2  22   2  p  3/2     -31.273233     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376508     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692250
          Ti     2  22   3  p  3/2      -1.644114     6    18    core     -

          V      3  23   1  s  1/2    -392.037245     2     2    core     -
          V      3  23   2  s  1/2     -42.992689     2     4    core     -
          V      3  23   2  p  1/2     -36.117033
          V      3  23   2  p  3/2     -35.596741     6    10    core     -
          V      3  23   3  s  1/2      -3.938710     2    12    core     -
          V      3  23   3  p  1/2      -2.082303
          V      3  23   3  p  3/2      -2.020845     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207888     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052971     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741215
          Cr     4  24   2  p  3/2     -40.107621     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492224     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461806
          Cr     4  24   3  p  3/2      -2.385082     6    18    core     -

          Al     5  13   1  s  1/2    -109.404688     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642729     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154905     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710582
          Ti     6  22   2  p  3/2     -31.287590     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387491     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654098     6    18    core     -

          V      7  23   1  s  1/2    -392.050095     2     2    core     -
          V      7  23   2  s  1/2     -43.005893     2     4    core     -
          V      7  23   2  p  1/2     -36.130191
          V      7  23   2  p  3/2     -35.609900     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092555
          V      7  23   3  p  3/2      -2.031023     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216340     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060942     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749223
          Cr     8  24   2  p  3/2     -40.115625     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499248     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468481
          Cr     8  24   3  p  3/2      -2.391712     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170060      -345272.338    -0.997
   1   1s1/2  1/2  -1   2    -109.39169451       345272.340     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390991       -23340.207    -1.000
   1   2s1/2  1/2  -1   2      -6.75390333        23340.203     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96470583        -3544.620    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470329        -1181.773    -0.333
   1   2p1/2 -1/2   1   5      -3.99703035        -6006.202     0.333
   1   2p3/2  1/2  -2   3      -3.96470075         1181.307     0.333
   1   2p1/2  1/2   1   2      -3.99703289         6006.668    -0.333
   1   2p3/2  3/2  -2   2      -3.96469821         3544.620     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    -355.62942033     -1761355.141    -0.992
   2   1s1/2  1/2  -1   1    -355.62942007      1761355.141     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14044849      -154129.501    -0.999
   2   2s1/2  1/2  -1   2     -38.14040236       154129.752     0.999
                                                      0.251    -0.000

   2   2p3/2 -3/2  -2  10     -31.27325108       -25846.319    -0.998
   2   2p3/2 -1/2  -2   4     -31.27323894        -8616.068    -0.333
   2   2p1/2 -1/2   1   5     -31.69622520       -45067.277     0.332
   2   2p3/2  1/2  -2   3     -31.27322681         8614.826     0.333
   2   2p1/2  1/2   1   3     -31.69623710        45068.476    -0.332
   2   2p3/2  3/2  -2   2     -31.27321467        25846.362     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37657302       -21229.556    -1.000
   2   3s1/2  1/2  -1   3      -3.37644210        21229.491     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.64417736        -2968.307    -1.000
   2   3p3/2 -1/2  -2   4      -1.64413476         -991.650    -0.331
   2   3p1/2 -1/2   1   5      -1.69222856        -5188.181     0.331
   2   3p3/2  1/2  -2   3      -1.64409224          987.232     0.336
   2   3p1/2  1/2   1   3      -1.69227120         5192.617    -0.335
   2   3p3/2  3/2  -2   3      -1.64404979         2968.288     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03724586     -2023733.380    -0.991
   3   1s1/2  1/2  -1   2    -392.03724416      2023733.435     0.991
                                                      0.055    -0.000

   3   2s1/2 -1/2  -1   7     -42.99290376      -180156.805    -0.998
   3   2s1/2  1/2  -1   3     -42.99247378       180159.175     0.998
                                                      2.370    -0.000

   3   2p3/2 -3/2  -2   9     -35.59690986       -30275.884    -0.998
   3   2p3/2 -1/2  -2   3     -35.59679706       -10097.531    -0.332
   3   2p1/2 -1/2   1   5     -36.11697748       -53008.152     0.331
   3   2p3/2  1/2  -2   3     -35.59668430        10086.535     0.333
   3   2p1/2  1/2   1   3     -36.11708787        53018.742    -0.332
   3   2p3/2  3/2  -2   3     -35.59657160        30276.285     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93926730       -25394.048    -1.000
   3   3s1/2  1/2  -1   3      -3.93815174        25393.293     1.000
                                                     -0.755     0.000

   3   3p3/2 -3/2  -2  14      -2.02138991        -3600.700    -1.000
   3   3p3/2 -1/2  -2   4      -2.02102201        -1218.628    -0.317
   3   3p1/2 -1/2   1   5      -2.08212486        -6305.956     0.317
   3   3p3/2  1/2  -2   3      -2.02065851         1182.708     0.349
   3   3p1/2  1/2   1   3      -2.08248949         6342.051    -0.349
   3   3p3/2  3/2  -2   3      -2.02029924         3600.521     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.661
                                      (S)             1.670
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000307

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20789282     -2312160.056    -0.990
   4   1s1/2  1/2  -1   2    -430.20788325      2312160.297     0.990
                                                      0.241    -0.000

   4   2s1/2 -1/2  -1   7     -48.05369887      -209105.404    -0.998
   4   2s1/2  1/2  -1   3     -48.05224350       209113.500     0.998
                                                      8.096    -0.000

   4   2p3/2 -3/2  -2   9     -40.10819138       -35185.931    -0.998
   4   2p3/2 -1/2  -2   3     -40.10781066       -11746.624    -0.331
   4   2p1/2 -1/2   1   5     -40.74102993       -61866.183     0.330
   4   2p3/2  1/2  -2   3     -40.10743039        11711.213     0.334
   4   2p1/2  1/2   1   3     -40.74140180        61900.207    -0.333
   4   2p3/2  3/2  -2   3     -40.10705056        35187.298     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49393239       -29944.242    -1.000
   4   3s1/2  1/2  -1   3      -4.49051536        29940.719     1.000
                                                     -3.522     0.000

   4   3p3/2 -3/2  -2  14      -2.38674254        -4285.513    -1.000
   4   3p3/2 -1/2  -2   4      -2.38560303        -1483.902    -0.294
   4   3p1/2 -1/2   1   5      -2.46128243        -7507.586     0.294
   4   3p3/2  1/2  -2   4      -2.38449698         1379.445     0.371
   4   3p1/2  1/2   1   4      -2.46239356         7612.837    -0.371
   4   3p3/2  3/2  -2   3      -2.38342160         4284.718     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.793
                                      (S)             4.815
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000377

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468530      -345274.317    -0.997
   5   1s1/2  1/2  -1   2    -109.40468994       345274.321     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352876       -23347.312    -1.000
   5   2s1/2  1/2  -1   2      -6.76353295        23347.318     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441954        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442110        -1181.964    -0.333
   5   2p1/2 -1/2   1   5      -4.00676896        -6009.432     0.333
   5   2p3/2  1/2  -2   3      -3.97442267         1182.251     0.333
   5   2p1/2  1/2   1   3      -4.00676739         6009.145    -0.333
   5   2p3/2  3/2  -2   2      -3.97442423         3546.322     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64273126     -1761354.181    -0.992
   6   1s1/2  1/2  -1   2    -355.64272749      1761354.198     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489896      -154129.071    -0.999
   6   2s1/2  1/2  -1   2     -38.15491176       154128.981     0.999
                                                     -0.089     0.000

   6   2p3/2 -3/2  -2  10     -31.28758611       -25846.040    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758894        -8615.200    -0.333
   6   2p1/2 -1/2   1   5     -31.71058383       -45067.461     0.332
   6   2p3/2  1/2  -2   2     -31.28759177         8615.488     0.333
   6   2p1/2  1/2   1   2     -31.71058109        45067.188    -0.332
   6   2p3/2  3/2  -2   2     -31.28759460        25846.024     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38747485       -21248.809    -1.000
   6   3s1/2  1/2  -1   3      -3.38750808        21248.858     1.000
                                                      0.049    -0.000

   6   3p3/2 -3/2  -2  14      -1.65408352        -2972.731    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409343         -990.398    -0.334
   6   3p1/2 -1/2   1   5      -1.70233013        -5198.504     0.334
   6   3p3/2  1/2  -2   3      -1.65410334          991.429     0.333
   6   3p1/2  1/2   1   3      -1.70232012         5197.456    -0.333
   6   3p3/2  3/2  -2   3      -1.65411326         2972.748     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:  0.00000033

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05009538     -2023733.543    -0.991
   7   1s1/2  1/2  -1   2    -392.05009395      2023733.533     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.00581549      -180158.476    -0.998
   7   2s1/2  1/2  -1   3     -43.00596959       180157.620     0.998
                                                     -0.856     0.000

   7   2p3/2 -3/2  -2   9     -35.60984018       -30276.080    -0.998
   7   2p3/2 -1/2  -2   3     -35.60988030       -10090.047    -0.333
   7   2p1/2 -1/2   1   5     -36.13021017       -53015.191     0.332
   7   2p3/2  1/2  -2   3     -35.60992042        10093.960     0.333
   7   2p1/2  1/2   1   3     -36.13017090        53011.425    -0.332
   7   2p3/2  3/2  -2   2     -35.60996055        30275.934     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94938943       -25408.236    -1.000
   7   3s1/2  1/2  -1   3      -3.94978542        25408.524     1.000
                                                      0.288    -0.000

   7   3p3/2 -3/2  -2  14      -2.03083038        -3604.149    -1.000
   7   3p3/2 -1/2  -2   4      -2.03095833        -1195.107    -0.339
   7   3p1/2 -1/2   1   5      -2.09261964        -6336.871     0.339
   7   3p3/2  1/2  -2   3      -2.03108682         1207.799     0.328
   7   3p1/2  1/2   1   3      -2.09249071         6324.109    -0.327
   7   3p3/2  3/2  -2   3      -2.03121585         3604.221     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.575
                                      (S)            -0.578
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000080

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21633449     -2312161.844    -0.990
   8   1s1/2  1/2  -1   2    -430.21634591      2312161.474     0.990
                                                     -0.369     0.000

   8   2s1/2 -1/2  -1   7     -48.05980240      -209116.484    -0.998
   8   2s1/2  1/2  -1   3     -48.06208076       209103.798     0.998
                                                    -12.686     0.000

   8   2p3/2 -3/2  -2   9     -40.11473228       -35187.855    -0.998
   8   2p3/2 -1/2  -2   3     -40.11532609       -11701.344    -0.335
   8   2p1/2 -1/2   1   5     -40.74951457       -61910.035     0.334
   8   2p3/2  1/2  -2   3     -40.11592100        11756.741     0.330
   8   2p1/2  1/2   1   3     -40.74893284        61856.813    -0.329
   8   2p3/2  3/2  -2   3     -40.11651700        35185.712     0.998
                                                      0.032     0.000

   8   3s1/2 -1/2  -1  11      -4.49657559       -29947.553    -1.000
   8   3s1/2  1/2  -1   3      -4.50192115        29953.062     1.000
                                                      5.509    -0.000

   8   3p3/2 -3/2  -2  14      -2.38911463        -4286.570    -1.000
   8   3p3/2 -1/2  -2   4      -2.39076969        -1355.342    -0.391
   8   3p1/2 -1/2   1   5      -2.46942769        -7641.370     0.391
   8   3p3/2  1/2  -2   4      -2.39249786         1518.913     0.271
   8   3p1/2  1/2   1   4      -2.46769159         7476.554    -0.271
   8   3p3/2  3/2  -2   3      -2.39430973         4287.816     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.513
                                      (S)            -7.546
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000528


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318119398
                  INT       -0.0318119398     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000328383
                  INT       -0.0000328383     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007652
                  INT        0.0000007652     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337423825
                  INT       -0.0337423825     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000125238
                  INT       -0.0000125238     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000261403
                  INT       -0.0000261403     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106565024
                  INT       -0.0106565024     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009413805
                  INT       -0.0009413805     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000254705
                  INT        0.0000254705     RAT   1.0000000000
 IT   4  charge   DNS        0.0087859800
                  INT        0.0087859800     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015236027
                  INT       -0.0015236027     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000053117
                  INT        0.0000053117     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323663166
                  INT       -0.0323663166     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000280751
                  INT       -0.0000280751     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001561
                  INT       -0.0000001561     RAT   0.9999999998
 IT   6  charge   DNS       -0.0455680573
                  INT       -0.0455680573     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001911628
                  INT       -0.0001911628     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000106022
                  INT        0.0000106022     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332358851
                  INT       -0.0332358851     RAT   1.0000000000
 IT   7  spin     DNS        0.0002423961
                  INT        0.0002423961     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000198888
                  INT       -0.0000198888     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135060210
                  INT       -0.0135060210     RAT   1.0000000000
 IT   8  spin     DNS        0.0021073897
                  INT        0.0021073897     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000691337
                  INT       -0.0000691337     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999969682
 <SCF>:     TOTDOSEF    32.7674153044  TOTDOSEFX   32.7674153044

 <CHRDNS>:  TOTNOS       8.9999969682  DQ          -0.0000030318
 <CHRDNS>:  TOTDOS      32.7674153044  TOTDOSX     32.7674153044


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000303 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.69817628


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.61 s     -0.00
  p    1.7075   1.5373    0.0022  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0060   0.0003  -0.00056 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0014   0.0002  -0.00014  0.00000   -0.00
 sum   3.9182   2.9787    0.0097   0.0001  -0.00052 -0.00001    -0.62 v+c   -0.62
 E_band         1.28517658 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.55 s      0.19
  p    2.7905   0.6737   -0.0064   0.0000   0.00010 -0.00001    -0.01 ns    -0.00
  d   16.2741   2.5999   -0.1691  -0.0020   0.00774 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  19.6710   3.9028   -0.1744  -0.0019   0.00772 -0.00013    -0.59 v+c   -0.40
 E_band         2.20318558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.62 s      1.67
  p    2.6292   0.7385   -0.0042  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6080   3.5896   -0.1298  -0.0163   0.00356  0.00025     0.13 cor    1.66
  f    0.3864   0.0636    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.8234   4.9964   -0.1327  -0.0167   0.00356  0.00025    -1.50 v+c    0.16
 E_band         2.85271655 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.47 s      4.81
  p    2.5784   0.7775   -0.0027  -0.0008   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6002   4.6015    0.1031  -0.0464  -0.01466  0.00044     0.36 cor    4.79
  f    0.3718   0.0607    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.7506   6.0763    0.1017  -0.0475  -0.01466  0.00044    -3.10 v+c    1.69
 E_band         3.49321709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0012   0.0002  -0.00000 -0.00000     0.55 s      0.01
  p    1.6597   1.5402    0.0031   0.0000  -0.00009  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0035  -0.0005   0.00045 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum   4.2091   3.0034   -0.0000  -0.0005   0.00043  0.00000     0.56 v+c    0.57
 E_band         1.27274404 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0014  -0.0000  -0.00000  0.00000    -0.00 s     -0.02
  p    2.4273   0.7100    0.0034  -0.0004  -0.00010  0.00001     0.01 ns     0.00
  d   13.3563   2.5929    0.0943   0.0000  -0.00403  0.00006     0.01 cor   -0.02
  f    0.4032   0.0680   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  16.4208   3.9262    0.0983  -0.0006  -0.00405  0.00007     0.03 v+c    0.00
 E_band         2.17287687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0014   0.0001  -0.00000 -0.00000     0.46 s     -0.58
  p    2.3117   0.7705    0.0034  -0.0003  -0.00010  0.00001     0.01 ns     0.00
  d   17.8285   3.5863    0.1395   0.0069  -0.00418 -0.00014    -0.06 cor   -0.58
  f    0.3869   0.0649   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  20.7611   5.0181    0.1435   0.0065  -0.00421 -0.00014     0.41 v+c   -0.17
 E_band         2.81793215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0013   0.0008  -0.00000 -0.00000     4.57 s     -7.55
  p    2.2892   0.8041    0.0019   0.0008  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.0784   4.6066    0.0300   0.0735   0.02744 -0.00089    -0.65 cor   -7.51
  f    0.3716   0.0620   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum  23.9776   6.0987    0.0325   0.0749   0.02744 -0.00090     3.91 v+c   -3.60
 E_band         3.46716162 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7674   9.0000             0.0029           -0.00008
 E_band         4.88932512 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978668328737150     
 <SCF>:   QEL    21.902796720009768     
 <SCF>:   QEL    22.996361800708431     
 <SCF>:   QEL    24.076329283863544     
 <SCF>:   QEL    13.003449886812376     
 <SCF>:   QEL    21.926229463250070     
 <SCF>:   QEL    23.018122750546656     
 <SCF>:   QEL    24.098677378262909     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97867  -0.02133   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09868   0.09868   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943338

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750713
 *******************************************************************************

     rms-error for type  1:  V =  9.2720D-05     B =  2.8213D-05
     rms-error for type  2:  V =  9.5932D-05     B =  2.0566D-06
     rms-error for type  3:  V =  2.4588D-05     B =  1.7029D-04
     rms-error for type  4:  V =  3.7279D-05     B =  2.4821D-04
     rms-error for type  5:  V =  1.0952D-04     B =  2.1896D-05
     rms-error for type  6:  V =  1.5896D-05     B =  7.2571D-05
     rms-error for type  7:  V =  4.6848D-05     B =  1.9707D-04
     rms-error for type  8:  V =  1.1749D-04     B =  3.0730D-04
     iter.  51     average:  V =  1.1749D-04     B =  3.0730D-04

     execution time for last iteration        11.046 sec


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


 *******************************************************************************
  51 ERR 0.117E-03 0.307E-03 EF  0.69818  0.00000 D  32.767 M   0.0029  -0.0001
     ETOT      -3090.29943338    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391702     2     2    core     -
          Al     1  13   2  s  1/2      -6.753903     2     4    core     -
          Al     1  13   2  p  1/2      -3.997028
          Al     1  13   2  p  3/2      -3.964698     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629432     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140429     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696236
          Ti     2  22   2  p  3/2     -31.273238     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376505     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692247
          Ti     2  22   3  p  3/2      -1.644111     6    18    core     -

          V      3  23   1  s  1/2    -392.037259     2     2    core     -
          V      3  23   2  s  1/2     -42.992694     2     4    core     -
          V      3  23   2  p  1/2     -36.117039
          V      3  23   2  p  3/2     -35.596747     6    10    core     -
          V      3  23   3  s  1/2      -3.938707     2    12    core     -
          V      3  23   3  p  1/2      -2.082301
          V      3  23   3  p  3/2      -2.020843     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207919     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052986     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741232
          Cr     4  24   2  p  3/2     -40.107638     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492222     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461804
          Cr     4  24   3  p  3/2      -2.385080     6    18    core     -

          Al     5  13   1  s  1/2    -109.404692     2     2    core     -
          Al     5  13   2  s  1/2      -6.763528     2     4    core     -
          Al     5  13   2  p  1/2      -4.006765
          Al     5  13   2  p  3/2      -3.974419     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642744     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154909     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710588
          Ti     6  22   2  p  3/2     -31.287595     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387489     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702323
          Ti     6  22   3  p  3/2      -1.654096     6    18    core     -

          V      7  23   1  s  1/2    -392.050111     2     2    core     -
          V      7  23   2  s  1/2     -43.005899     2     4    core     -
          V      7  23   2  p  1/2     -36.130198
          V      7  23   2  p  3/2     -35.609908     6    10    core     -
          V      7  23   3  s  1/2      -3.949586     2    12    core     -
          V      7  23   3  p  1/2      -2.092553
          V      7  23   3  p  3/2      -2.031021     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216374     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060957     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749241
          Cr     8  24   2  p  3/2     -40.115642     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499247     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468480
          Cr     8  24   3  p  3/2      -2.391711     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170474      -345272.352    -0.997
   1   1s1/2  1/2  -1   2    -109.39169837       345272.355     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390598       -23340.205    -1.000
   1   2s1/2  1/2  -1   2      -6.75389907        23340.202     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96470199        -3544.620    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469931        -1181.786    -0.333
   1   2p1/2 -1/2   1   5      -3.99702624        -6006.190     0.333
   1   2p3/2  1/2  -2   3      -3.96469663         1181.295     0.333
   1   2p1/2  1/2   1   2      -3.99702891         6006.681    -0.333
   1   2p3/2  3/2  -2   2      -3.96469395         3544.621     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    -355.62943251     -1761355.154    -0.992
   2   1s1/2  1/2  -1   1    -355.62943231      1761355.153     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14045226      -154129.520    -0.999
   2   2s1/2  1/2  -1   2     -38.14040614       154129.771     0.999
                                                      0.251    -0.000

   2   2p3/2 -3/2  -2  10     -31.27325579       -25846.323    -0.998
   2   2p3/2 -1/2  -2   4     -31.27324366        -8616.069    -0.333
   2   2p1/2 -1/2   1   5     -31.69623000       -45067.284     0.332
   2   2p3/2  1/2  -2   3     -31.27323153         8614.828     0.333
   2   2p1/2  1/2   1   3     -31.69624189        45068.482    -0.332
   2   2p3/2  3/2  -2   2     -31.27321940        25846.366     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37657056       -21229.556    -1.000
   2   3s1/2  1/2  -1   3      -3.37643966        21229.491     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.64417501        -2968.307    -1.000
   2   3p3/2 -1/2  -2   4      -1.64413242         -991.650    -0.331
   2   3p1/2 -1/2   1   5      -1.69222623        -5188.181     0.331
   2   3p3/2  1/2  -2   3      -1.64408991          987.232     0.336
   2   3p1/2  1/2   1   3      -1.69226886         5192.616    -0.335
   2   3p3/2  3/2  -2   3      -1.64404747         2968.288     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.184
                                      (S)             0.186
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000065

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03725936     -2023733.393    -0.991
   3   1s1/2  1/2  -1   2    -392.03725765      2023733.446     0.991
                                                      0.054    -0.000

   3   2s1/2 -1/2  -1   7     -42.99290387      -180156.855    -0.998
   3   2s1/2  1/2  -1   3     -42.99248458       180159.166     0.998
                                                      2.310    -0.000

   3   2p3/2 -3/2  -2   9     -35.59691206       -30275.893    -0.998
   3   2p3/2 -1/2  -2   3     -35.59680206       -10097.396    -0.332
   3   2p1/2 -1/2   1   5     -36.11698533       -53008.291     0.331
   3   2p3/2  1/2  -2   3     -35.59669211        10086.673     0.333
   3   2p1/2  1/2   1   3     -36.11709298        53018.618    -0.332
   3   2p3/2  3/2  -2   3     -35.59658220        30276.284     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93925137       -25394.040    -1.000
   3   3s1/2  1/2  -1   3      -3.93816353        25393.304     1.000
                                                     -0.735     0.000

   3   3p3/2 -3/2  -2  14      -2.02137438        -3600.698    -1.000
   3   3p3/2 -1/2  -2   4      -2.02101573        -1218.159    -0.318
   3   3p1/2 -1/2   1   5      -2.08212720        -6306.428     0.318
   3   3p3/2  1/2  -2   3      -2.02066125         1183.132     0.348
   3   3p1/2  1/2   1   3      -2.08248278         6341.626    -0.348
   3   3p3/2  3/2  -2   3      -2.02031080         3600.524     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.620
                                      (S)             1.628
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000299

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20792420     -2312160.079    -0.990
   4   1s1/2  1/2  -1   2    -430.20791477      2312160.314     0.990
                                                      0.236    -0.000

   4   2s1/2 -1/2  -1   7     -48.05369951      -209105.529    -0.998
   4   2s1/2  1/2  -1   3     -48.05227204       209113.468     0.998
                                                      7.940    -0.000

   4   2p3/2 -3/2  -2   9     -40.10819728       -35185.954    -0.998
   4   2p3/2 -1/2  -2   3     -40.10782386       -11746.286    -0.331
   4   2p1/2 -1/2   1   5     -40.74105048       -61866.527     0.330
   4   2p3/2  1/2  -2   3     -40.10745087        11711.553     0.334
   4   2p1/2  1/2   1   3     -40.74141524        61899.899    -0.333
   4   2p3/2  3/2  -2   3     -40.10707830        35187.294     0.998
                                                     -0.020    -0.000

   4   3s1/2 -1/2  -1  11      -4.49389827       -29944.209    -1.000
   4   3s1/2  1/2  -1   3      -4.49054575        29940.765     1.000
                                                     -3.443     0.000

   4   3p3/2 -3/2  -2  14      -2.38670966        -4285.505    -1.000
   4   3p3/2 -1/2  -2   4      -2.38559215        -1482.798    -0.295
   4   3p1/2 -1/2   1   5      -2.46128996        -7508.701     0.294
   4   3p3/2  1/2  -2   4      -2.38450681         1380.305     0.370
   4   3p1/2  1/2   1   4      -2.46238025         7611.971    -0.370
   4   3p3/2  3/2  -2   3      -2.38345104         4284.728     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.711
                                      (S)             4.732
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000371

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468987      -345274.331    -0.997
   5   1s1/2  1/2  -1   2    -109.40469412       345274.335     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352596       -23347.310    -1.000
   5   2s1/2  1/2  -1   2      -6.76352972        23347.315     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441677        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97441816        -1181.980    -0.333
   5   2p1/2 -1/2   1   5      -4.00676584        -6009.416     0.333
   5   2p3/2  1/2  -2   3      -3.97441955         1182.235     0.333
   5   2p1/2  1/2   1   3      -4.00676445         6009.161    -0.333
   5   2p3/2  3/2  -2   2      -3.97442094         3546.322     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    -355.64274537     -1761354.196    -0.992
   6   1s1/2  1/2  -1   2    -355.64274174      1761354.212     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15490490      -154129.081    -0.999
   6   2s1/2  1/2  -1   2     -38.15491379       154129.014     0.999
                                                     -0.067     0.000

   6   2p3/2 -3/2  -2  10     -31.28759272       -25846.043    -0.998
   6   2p3/2 -1/2  -2   3     -31.28759455        -8615.253    -0.333
   6   2p1/2 -1/2   1   5     -31.71058852       -45067.419     0.332
   6   2p3/2  1/2  -2   2     -31.28759637         8615.438     0.333
   6   2p1/2  1/2   1   2     -31.71058677        45067.246    -0.332
   6   2p3/2  3/2  -2   2     -31.28759819        25846.031     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38747841       -21248.809    -1.000
   6   3s1/2  1/2  -1   3      -3.38750011        21248.854     1.000
                                                      0.045    -0.000

   6   3p3/2 -3/2  -2  14      -1.65408714        -2972.731    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409327         -990.594    -0.334
   6   3p1/2 -1/2   1   5      -1.70232617        -5198.307     0.333
   6   3p3/2  1/2  -2   3      -1.65409939          991.232     0.333
   6   3p1/2  1/2   1   3      -1.70231995         5197.653    -0.333
   6   3p3/2  3/2  -2   3      -1.65410552         2972.747     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:  0.00000040

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05011189     -2023733.559    -0.991
   7   1s1/2  1/2  -1   2    -392.05011041      2023733.548     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00581560      -180158.535    -0.998
   7   2s1/2  1/2  -1   3     -43.00598224       180157.609     0.998
                                                     -0.926     0.000

   7   2p3/2 -3/2  -2   9     -35.60984281       -30276.091    -0.998
   7   2p3/2 -1/2  -2   3     -35.60988621       -10089.889    -0.333
   7   2p1/2 -1/2   1   5     -36.13021942       -53015.353     0.332
   7   2p3/2  1/2  -2   3     -35.60992961        10094.121     0.332
   7   2p1/2  1/2   1   3     -36.13017694        53011.280    -0.332
   7   2p3/2  3/2  -2   2     -35.60997302        30275.934     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94937130       -25408.225    -1.000
   7   3s1/2  1/2  -1   3      -3.94979976        25408.537     1.000
                                                      0.312    -0.000

   7   3p3/2 -3/2  -2  14      -2.03081272        -3604.147    -1.000
   7   3p3/2 -1/2  -2   4      -2.03095116        -1194.595    -0.339
   7   3p1/2 -1/2   1   5      -2.09262325        -6337.387     0.339
   7   3p3/2  1/2  -2   3      -2.03109022         1208.331     0.327
   7   3p1/2  1/2   1   3      -2.09248371         6323.574    -0.327
   7   3p3/2  3/2  -2   3      -2.03122992         3604.224     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.623
                                      (S)            -0.626
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000088

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21636847     -2312161.865    -0.990
   8   1s1/2  1/2  -1   2    -430.21637975      2312161.499     0.990
                                                     -0.366     0.000

   8   2s1/2 -1/2  -1   7     -48.05982986      -209116.466    -0.998
   8   2s1/2  1/2  -1   3     -48.06208393       209103.915     0.998
                                                    -12.552     0.000

   8   2p3/2 -3/2  -2   9     -40.11475954       -35187.854    -0.998
   8   2p3/2 -1/2  -2   3     -40.11534704       -11701.640    -0.335
   8   2p1/2 -1/2   1   5     -40.74952940       -61909.772     0.334
   8   2p3/2  1/2  -2   3     -40.11593560        11756.447     0.330
   8   2p1/2  1/2   1   3     -40.74895387        61857.117    -0.329
   8   2p3/2  3/2  -2   3     -40.11652523        35185.734     0.998
                                                      0.032     0.000

   8   3s1/2 -1/2  -1  11      -4.49660283       -29947.582    -1.000
   8   3s1/2  1/2  -1   3      -4.50189056        29953.042     1.000
                                                      5.461    -0.000

   8   3p3/2 -3/2  -2  14      -2.38914144        -4286.576    -1.000
   8   3p3/2 -1/2  -2   4      -2.39077929        -1356.061    -0.391
   8   3p1/2 -1/2   1   5      -2.46941514        -7640.647     0.391
   8   3p3/2  1/2  -2   4      -2.39248872         1517.846     0.272
   8   3p1/2  1/2   1   4      -2.46769785         7477.628    -0.271
   8   3p3/2  3/2  -2   3      -2.39428000         4287.811     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.424
                                      (S)            -7.457
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000521


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318117956
                  INT       -0.0318117956     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000328863
                  INT       -0.0000328863     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007769
                  INT        0.0000007769     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337430889
                  INT       -0.0337430889     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000119972
                  INT       -0.0000119972     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000260923
                  INT       -0.0000260923     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106570860
                  INT       -0.0106570860     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009280545
                  INT       -0.0009280545     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000247717
                  INT        0.0000247717     RAT   1.0000000000
 IT   4  charge   DNS        0.0087866212
                  INT        0.0087866212     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015053023
                  INT       -0.0015053023     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000051226
                  INT        0.0000051226     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662361
                  INT       -0.0323662361     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000279500
                  INT       -0.0000279500     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001463
                  INT       -0.0000001463     RAT   0.9999999999
 IT   6  charge   DNS       -0.0455680652
                  INT       -0.0455680652     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001915697
                  INT       -0.0001915697     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000104239
                  INT        0.0000104239     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332357181
                  INT       -0.0332357181     RAT   1.0000000000
 IT   7  spin     DNS        0.0002436296
                  INT        0.0002436296     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000202619
                  INT       -0.0000202619     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135058386
                  INT       -0.0135058386     RAT   1.0000000000
 IT   8  spin     DNS        0.0020775896
                  INT        0.0020775896     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000685240
                  INT       -0.0000685240     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999578672
 <SCF>:     TOTDOSEF    32.7676891556  TOTDOSEFX   32.7676891556

 <CHRDNS>:  TOTNOS       8.9999578672  DQ          -0.0000421328
 <CHRDNS>:  TOTDOS      32.7676891556  TOTDOSX     32.7676891556


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00004213 els.
 E_F CORRECTION      0.00000129
 NEW FERMI ENERGY    0.69817757


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.61 s     -0.00
  p    1.7075   1.5373    0.0021  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0059   0.0003  -0.00056 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0014   0.0002  -0.00014  0.00000   -0.00
 sum   3.9183   2.9787    0.0094   0.0001  -0.00052 -0.00001    -0.62 v+c   -0.62
 E_band         1.28517953 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.55 s      0.19
  p    2.7905   0.6737   -0.0065   0.0000   0.00010 -0.00001    -0.01 ns    -0.00
  d   16.2741   2.5999   -0.1676  -0.0020   0.00764 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  19.6710   3.9028   -0.1730  -0.0018   0.00762 -0.00013    -0.59 v+c   -0.41
 E_band         2.20318851 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.59 s      1.63
  p    2.6293   0.7385   -0.0043  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6082   3.5896   -0.1292  -0.0160   0.00358  0.00025     0.12 cor    1.62
  f    0.3864   0.0636    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.8236   4.9964   -0.1323  -0.0164   0.00358  0.00024    -1.48 v+c    0.14
 E_band         2.85272033 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.42 s      4.73
  p    2.5784   0.7775   -0.0028  -0.0008   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6005   4.6015    0.1005  -0.0456  -0.01437  0.00043     0.35 cor    4.71
  f    0.3718   0.0607    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.7509   6.0763    0.0989  -0.0468  -0.01437  0.00043    -3.07 v+c    1.64
 E_band         3.49322572 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0012   0.0002  -0.00000 -0.00000     0.54 s      0.01
  p    1.6597   1.5402    0.0030   0.0000  -0.00009  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0035  -0.0005   0.00044 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum   4.2091   3.0034   -0.0002  -0.0005   0.00042  0.00000     0.55 v+c    0.56
 E_band         1.27274715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0014  -0.0000  -0.00000  0.00000    -0.02 s     -0.01
  p    2.4273   0.7100    0.0032  -0.0004  -0.00009  0.00001     0.01 ns    -0.00
  d   13.3563   2.5929    0.0924  -0.0001  -0.00397  0.00006     0.01 cor   -0.01
  f    0.4032   0.0680   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  16.4209   3.9262    0.0961  -0.0007  -0.00400  0.00007     0.01 v+c    0.00
 E_band         2.17288034 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0013   0.0001  -0.00000 -0.00000     0.48 s     -0.63
  p    2.3118   0.7705    0.0032  -0.0002  -0.00010  0.00001     0.01 ns     0.00
  d   17.8286   3.5863    0.1376   0.0072  -0.00405 -0.00015    -0.06 cor   -0.62
  f    0.3869   0.0649   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  20.7612   5.0181    0.1414   0.0068  -0.00408 -0.00014     0.43 v+c   -0.20
 E_band         2.81793722 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0012   0.0008  -0.00000 -0.00000     4.50 s     -7.46
  p    2.2892   0.8041    0.0017   0.0008  -0.00007 -0.00000    -0.01 ns     0.03
  d   21.0787   4.6066    0.0295   0.0726   0.02713 -0.00088    -0.64 cor   -7.42
  f    0.3716   0.0620   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum  23.9779   6.0987    0.0318   0.0741   0.02712 -0.00089     3.85 v+c   -3.57
 E_band         3.46717275 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7677   9.0000             0.0030           -0.00008
 E_band         4.88933542 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978664953959990     
 <SCF>:   QEL    21.902794938928764     
 <SCF>:   QEL    22.996360189699406     
 <SCF>:   QEL    24.076333202374645     
 <SCF>:   QEL    13.003446351519989     
 <SCF>:   QEL    21.926228091547529     
 <SCF>:   QEL    23.018122429709507     
 <SCF>:   QEL    24.098685303691930     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90279  -0.09721   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943335

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  2.6762D-05     B =  1.9780D-05
     rms-error for type  2:  V =  1.0305D-04     B =  5.9970D-06
     rms-error for type  3:  V =  2.2686D-05     B =  1.4491D-04
     rms-error for type  4:  V =  4.0198D-05     B =  2.5138D-04
     rms-error for type  5:  V =  1.6910D-05     B =  1.9449D-05
     rms-error for type  6:  V =  2.6800D-05     B =  4.9971D-05
     rms-error for type  7:  V =  3.4097D-05     B =  1.4760D-04
     rms-error for type  8:  V =  2.1591D-05     B =  2.9022D-04
     iter.  52     average:  V =  1.0305D-04     B =  2.9022D-04

     execution time for last iteration        11.049 sec


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


 *******************************************************************************
  52 ERR 0.103E-03 0.290E-03 EF  0.69818  0.00000 D  32.768 M   0.0030  -0.0001
     ETOT      -3090.29943335    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391704     2     2    core     -
          Al     1  13   2  s  1/2      -6.753899     2     4    core     -
          Al     1  13   2  p  1/2      -3.997024
          Al     1  13   2  p  3/2      -3.964695     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629438     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140430     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696238
          Ti     2  22   2  p  3/2     -31.273239     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376503     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692246
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037266     2     2    core     -
          V      3  23   2  s  1/2     -42.992697     2     4    core     -
          V      3  23   2  p  1/2     -36.117043
          V      3  23   2  p  3/2     -35.596751     6    10    core     -
          V      3  23   3  s  1/2      -3.938706     2    12    core     -
          V      3  23   3  p  1/2      -2.082299
          V      3  23   3  p  3/2      -2.020841     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207939     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052995     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741243
          Cr     4  24   2  p  3/2     -40.107648     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492221     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461803
          Cr     4  24   3  p  3/2      -2.385079     6    18    core     -

          Al     5  13   1  s  1/2    -109.404695     2     2    core     -
          Al     5  13   2  s  1/2      -6.763526     2     4    core     -
          Al     5  13   2  p  1/2      -4.006763
          Al     5  13   2  p  3/2      -3.974417     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642752     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154911     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710590
          Ti     6  22   2  p  3/2     -31.287598     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387488     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702322
          Ti     6  22   3  p  3/2      -1.654095     6    18    core     -

          V      7  23   1  s  1/2    -392.050122     2     2    core     -
          V      7  23   2  s  1/2     -43.005903     2     4    core     -
          V      7  23   2  p  1/2     -36.130203
          V      7  23   2  p  3/2     -35.609913     6    10    core     -
          V      7  23   3  s  1/2      -3.949584     2    12    core     -
          V      7  23   3  p  1/2      -2.092552
          V      7  23   3  p  3/2      -2.031020     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216395     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060967     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749252
          Cr     8  24   2  p  3/2     -40.115654     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499245     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468479
          Cr     8  24   3  p  3/2      -2.391710     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170717      -345272.362    -0.997
   1   1s1/2  1/2  -1   2    -109.39170058       345272.365     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390285       -23340.204    -1.000
   1   2s1/2  1/2  -1   2      -6.75389568        23340.201     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96469890        -3544.620    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469612        -1181.796    -0.333
   1   2p1/2 -1/2   1   5      -3.99702294        -6006.180     0.333
   1   2p3/2  1/2  -2   3      -3.96469333         1181.285     0.333
   1   2p1/2  1/2   1   3      -3.99702572         6006.691    -0.333
   1   2p3/2  3/2  -2   2      -3.96469054         3544.621     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    -355.62943805     -1761355.160    -0.992
   2   1s1/2  1/2  -1   1    -355.62943789      1761355.160     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14045340      -154129.530    -0.999
   2   2s1/2  1/2  -1   2     -38.14040731       154129.781     0.999
                                                      0.251    -0.000

   2   2p3/2 -3/2  -2  10     -31.27325740       -25846.325    -0.998
   2   2p3/2 -1/2  -2   4     -31.27324529        -8616.069    -0.333
   2   2p1/2 -1/2   1   5     -31.69623168       -45067.288     0.332
   2   2p3/2  1/2  -2   3     -31.27323317         8614.829     0.333
   2   2p1/2  1/2   1   3     -31.69624356        45068.485    -0.332
   2   2p3/2  3/2  -2   2     -31.27322106        25846.368     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37656861       -21229.553    -1.000
   2   3s1/2  1/2  -1   3      -3.37643778        21229.489     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.64417318        -2968.306    -1.000
   2   3p3/2 -1/2  -2   4      -1.64413062         -991.648    -0.331
   2   3p1/2 -1/2   1   5      -1.69222445        -5188.182     0.331
   2   3p3/2  1/2  -2   3      -1.64408814          987.234     0.336
   2   3p1/2  1/2   1   3      -1.69226705         5192.614    -0.335
   2   3p3/2  3/2  -2   3      -1.64404572         2968.287     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.184
                                      (S)             0.185
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000065

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03726702     -2023733.400    -0.991
   3   1s1/2  1/2  -1   2    -392.03726530      2023733.453     0.991
                                                      0.052    -0.000

   3   2s1/2 -1/2  -1   7     -42.99290228      -180156.894    -0.998
   3   2s1/2  1/2  -1   3     -42.99249242       180159.152     0.998
                                                      2.258    -0.000

   3   2p3/2 -3/2  -2   9     -35.59691202       -30275.900    -0.998
   3   2p3/2 -1/2  -2   3     -35.59680449       -10097.276    -0.332
   3   2p1/2 -1/2   1   5     -36.11699024       -53008.411     0.331
   3   2p3/2  1/2  -2   3     -35.59669701        10086.794     0.333
   3   2p1/2  1/2   1   3     -36.11709548        53018.506    -0.332
   3   2p3/2  3/2  -2   3     -35.59658957        30276.282     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93923763       -25394.032    -1.000
   3   3s1/2  1/2  -1   3      -3.93817426        25393.314     1.000
                                                     -0.718     0.000

   3   3p3/2 -3/2  -2  14      -2.02136100        -3600.696    -1.000
   3   3p3/2 -1/2  -2   4      -2.02101050        -1217.746    -0.318
   3   3p1/2 -1/2   1   5      -2.08212959        -6306.843     0.318
   3   3p3/2  1/2  -2   3      -2.02066399         1183.506     0.348
   3   3p1/2  1/2   1   3      -2.08247717         6341.250    -0.348
   3   3p3/2  3/2  -2   3      -2.02032133         3600.526     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.584
                                      (S)             1.592
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000292

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20794344     -2312160.092    -0.990
   4   1s1/2  1/2  -1   2    -430.20793416      2312160.323     0.990
                                                      0.231    -0.000

   4   2s1/2 -1/2  -1   7     -48.05369630      -209105.628    -0.998
   4   2s1/2  1/2  -1   3     -48.05229384       209113.427     0.998
                                                      7.800    -0.000

   4   2p3/2 -3/2  -2   9     -40.10819814       -35185.972    -0.998
   4   2p3/2 -1/2  -2   3     -40.10783127       -11745.982    -0.331
   4   2p1/2 -1/2   1   5     -40.74106444       -61866.831     0.330
   4   2p3/2  1/2  -2   3     -40.10746481        11711.858     0.334
   4   2p1/2  1/2   1   3     -40.74142281        61899.619    -0.333
   4   2p3/2  3/2  -2   3     -40.10709877        35187.289     0.998
                                                     -0.020    -0.000

   4   3s1/2 -1/2  -1  11      -4.49386792       -29944.177    -1.000
   4   3s1/2  1/2  -1   3      -4.49057334        29940.804     1.000
                                                     -3.374     0.000

   4   3p3/2 -3/2  -2  14      -2.38668037        -4285.498    -1.000
   4   3p3/2 -1/2  -2   4      -2.38558260        -1481.808    -0.295
   4   3p1/2 -1/2   1   5      -2.46129701        -7509.701     0.295
   4   3p3/2  1/2  -2   4      -2.38451591         1381.079     0.370
   4   3p1/2  1/2   1   4      -2.46236857         7611.190    -0.369
   4   3p3/2  3/2  -2   3      -2.38347778         4284.736     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.637
                                      (S)             4.657
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000365

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469317      -345274.342    -0.997
   5   1s1/2  1/2  -1   2    -109.40469709       345274.346     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352385       -23347.308    -1.000
   5   2s1/2  1/2  -1   2      -6.76352726        23347.314     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441470        -3546.322    -1.000
   5   2p3/2 -1/2  -2   4      -3.97441594        -1181.993    -0.333
   5   2p1/2 -1/2   1   5      -4.00676348        -6009.403     0.333
   5   2p3/2  1/2  -2   3      -3.97441719         1182.222     0.333
   5   2p1/2  1/2   1   3      -4.00676223         6009.174    -0.333
   5   2p3/2  3/2  -2   2      -3.97441843         3546.322     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    -355.64275351     -1761354.206    -0.992
   6   1s1/2  1/2  -1   2    -355.64275001      1761354.222     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15490861      -154129.085    -0.999
   6   2s1/2  1/2  -1   2     -38.15491419       154129.037     0.999
                                                     -0.048     0.000

   6   2p3/2 -3/2  -2  10     -31.28759672       -25846.044    -0.998
   6   2p3/2 -1/2  -2   3     -31.28759769        -8615.297    -0.333
   6   2p1/2 -1/2   1   6     -31.71059088       -45067.382     0.332
   6   2p3/2  1/2  -2   7     -31.28759866         8615.396     0.333
   6   2p1/2  1/2   1   3     -31.71058996        45067.293    -0.332
   6   2p3/2  3/2  -2   2     -31.28759963        25846.035     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748166       -21248.808    -1.000
   6   3s1/2  1/2  -1   3      -3.38749358        21248.850     1.000
                                                      0.042    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409044        -2972.731    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409335         -990.760    -0.333
   6   3p1/2 -1/2   1   5      -1.70232303        -5198.139     0.333
   6   3p3/2  1/2  -2   3      -1.65409627          991.065     0.333
   6   3p1/2  1/2   1   3      -1.70232003         5197.819    -0.333
   6   3p3/2  3/2  -2   3      -1.65409919         2972.746     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000045

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05012242     -2023733.570    -0.991
   7   1s1/2  1/2  -1   2    -392.05012089      2023733.557     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.00581448      -180158.580    -0.998
   7   2s1/2  1/2  -1   3     -43.00599180       180157.595     0.998
                                                     -0.986     0.000

   7   2p3/2 -3/2  -2   9     -35.60984357       -30276.099    -0.998
   7   2p3/2 -1/2  -2   3     -35.60988976       -10089.754    -0.333
   7   2p1/2 -1/2   1   5     -36.13022580       -53015.490     0.332
   7   2p3/2  1/2  -2   3     -35.60993596        10094.258     0.332
   7   2p1/2  1/2   1   3     -36.13018059        53011.155    -0.332
   7   2p3/2  3/2  -2   2     -35.60998216        30275.932     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94935608       -25408.216    -1.000
   7   3s1/2  1/2  -1   3      -3.94981226        25408.548     1.000
                                                      0.332    -0.000

   7   3p3/2 -3/2  -2  14      -2.03079789        -3604.144    -1.000
   7   3p3/2 -1/2  -2   4      -2.03094527        -1194.158    -0.340
   7   3p1/2 -1/2   1   5      -2.09262658        -6337.826     0.339
   7   3p3/2  1/2  -2   3      -2.03109336         1208.786     0.327
   7   3p1/2  1/2   1   3      -2.09247798         6323.117    -0.327
   7   3p3/2  3/2  -2   3      -2.03124217         3604.227     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.663
                                      (S)            -0.667
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000095

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21638959     -2312161.876    -0.990
   8   1s1/2  1/2  -1   2    -430.21640074      2312161.514     0.990
                                                     -0.362     0.000

   8   2s1/2 -1/2  -1   7     -48.05985101      -209116.436    -0.998
   8   2s1/2  1/2  -1   3     -48.06208247       209104.009     0.998
                                                    -12.427     0.000

   8   2p3/2 -3/2  -2   9     -40.11477974       -35187.850    -0.998
   8   2p3/2 -1/2  -2   3     -40.11536135       -11701.915    -0.335
   8   2p1/2 -1/2   1   5     -40.74953796       -61909.521     0.334
   8   2p3/2  1/2  -2   3     -40.11594401        11756.172     0.330
   8   2p1/2  1/2   1   3     -40.74896820        61857.395    -0.329
   8   2p3/2  3/2  -2   3     -40.11652772        35185.751     0.998
                                                      0.032     0.000

   8   3s1/2 -1/2  -1  11      -4.49662848       -29947.607    -1.000
   8   3s1/2  1/2  -1   3      -4.50186248        29953.021     1.000
                                                      5.414    -0.000

   8   3p3/2 -3/2  -2  14      -2.38916661        -4286.582    -1.000
   8   3p3/2 -1/2  -2   4      -2.39078848        -1356.730    -0.390
   8   3p1/2 -1/2   1   5      -2.46940380        -7639.973     0.390
   8   3p3/2  1/2  -2   4      -2.39248052         1516.857     0.272
   8   3p1/2  1/2   1   4      -2.46770396         7478.623    -0.272
   8   3p3/2  3/2  -2   3      -2.39425269         4287.806     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: -0.00000516


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318118461
                  INT       -0.0318118461     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000329070
                  INT       -0.0000329070     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007865
                  INT        0.0000007865     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337424096
                  INT       -0.0337424096     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000115623
                  INT       -0.0000115623     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000260304
                  INT       -0.0000260304     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106569431
                  INT       -0.0106569431     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009159714
                  INT       -0.0009159714     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000241553
                  INT        0.0000241553     RAT   1.0000000000
 IT   4  charge   DNS        0.0087868645
                  INT        0.0087868645     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014884361
                  INT       -0.0014884361     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000049575
                  INT        0.0000049575     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662520
                  INT       -0.0323662520     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000278255
                  INT       -0.0000278255     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001379
                  INT       -0.0000001379     RAT   1.0000000002
 IT   6  charge   DNS       -0.0455678140
                  INT       -0.0455678140     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001917722
                  INT       -0.0001917722     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000102605
                  INT        0.0000102605     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332356383
                  INT       -0.0332356383     RAT   1.0000000000
 IT   7  spin     DNS        0.0002445191
                  INT        0.0002445191     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000205703
                  INT       -0.0000205703     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135061470
                  INT       -0.0135061470     RAT   1.0000000000
 IT   8  spin     DNS        0.0020504001
                  INT        0.0020504001     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000679475
                  INT       -0.0000679475     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999706273
 <SCF>:     TOTDOSEF    32.7674840811  TOTDOSEFX   32.7674840811

 <CHRDNS>:  TOTNOS       8.9999706273  DQ          -0.0000293727
 <CHRDNS>:  TOTDOS      32.7674840811  TOTDOSX     32.7674840811


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002937 els.
 E_F CORRECTION      0.00000090
 NEW FERMI ENERGY    0.69817846


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.61 s     -0.00
  p    1.7075   1.5373    0.0020  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0058   0.0003  -0.00055 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0014   0.0002  -0.00013  0.00000   -0.00
 sum   3.9182   2.9787    0.0092   0.0001  -0.00052 -0.00001    -0.62 v+c   -0.62
 E_band         1.28518143 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.56 s      0.19
  p    2.7905   0.6737   -0.0066   0.0000   0.00010 -0.00001    -0.01 ns    -0.00
  d   16.2740   2.5999   -0.1661  -0.0020   0.00755 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  19.6709   3.9028   -0.1717  -0.0018   0.00753 -0.00013    -0.59 v+c   -0.41
 E_band         2.20319193 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.57 s      1.59
  p    2.6292   0.7385   -0.0044  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6080   3.5896   -0.1286  -0.0158   0.00360  0.00024     0.12 cor    1.58
  f    0.3864   0.0636    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.8234   4.9964   -0.1319  -0.0161   0.00360  0.00023    -1.46 v+c    0.13
 E_band         2.85272339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.38 s      4.66
  p    2.5784   0.7775   -0.0030  -0.0008   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6004   4.6015    0.0982  -0.0449  -0.01411  0.00043     0.35 cor    4.64
  f    0.3718   0.0607    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.7508   6.0763    0.0964  -0.0461  -0.01411  0.00042    -3.03 v+c    1.60
 E_band         3.49323161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0012   0.0002  -0.00000 -0.00000     0.52 s      0.01
  p    1.6597   1.5402    0.0029  -0.0000  -0.00009  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0035  -0.0005   0.00043 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum   4.2091   3.0034   -0.0003  -0.0005   0.00041  0.00000     0.53 v+c    0.54
 E_band         1.27274926 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0013  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    2.4273   0.7100    0.0030  -0.0004  -0.00009  0.00001     0.01 ns    -0.00
  d   13.3562   2.5929    0.0907  -0.0002  -0.00392  0.00006     0.01 cor    0.01
  f    0.4032   0.0680   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  16.4207   3.9262    0.0942  -0.0008  -0.00395  0.00007    -0.01 v+c   -0.00
 E_band         2.17288328 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0013   0.0001  -0.00000 -0.00000     0.50 s     -0.67
  p    2.3117   0.7705    0.0030  -0.0002  -0.00010  0.00001     0.01 ns     0.00
  d   17.8284   3.5863    0.1359   0.0074  -0.00394 -0.00015    -0.07 cor   -0.66
  f    0.3869   0.0649   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  20.7610   5.0181    0.1394   0.0070  -0.00397 -0.00015     0.44 v+c   -0.22
 E_band         2.81794049 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0012   0.0008  -0.00000 -0.00000     4.44 s     -7.37
  p    2.2892   0.8041    0.0016   0.0008  -0.00007 -0.00000    -0.01 ns     0.03
  d   21.0788   4.6066    0.0291   0.0718   0.02684 -0.00087    -0.63 cor   -7.34
  f    0.3716   0.0620   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum  23.9779   6.0987    0.0312   0.0732   0.02683 -0.00088     3.80 v+c   -3.54
 E_band         3.46718047 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7675   9.0000             0.0031           -0.00009
 E_band         4.88934292 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978661834341615     
 <SCF>:   QEL    21.902796105325987     
 <SCF>:   QEL    22.996359803897843     
 <SCF>:   QEL    24.076335157568959     
 <SCF>:   QEL    13.003443382995004     
 <SCF>:   QEL    21.926228038731345     
 <SCF>:   QEL    23.018121611850102     
 <SCF>:   QEL    24.098690183045925     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943335

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  4.2276D-05     B =  1.4023D-05
     rms-error for type  2:  V =  7.9823D-05     B =  1.0613D-05
     rms-error for type  3:  V =  2.8844D-05     B =  1.2351D-04
     rms-error for type  4:  V =  8.4281D-05     B =  2.5306D-04
     rms-error for type  5:  V =  7.0314D-05     B =  1.9512D-05
     rms-error for type  6:  V =  3.5184D-05     B =  3.1019D-05
     rms-error for type  7:  V =  2.5839D-05     B =  1.0511D-04
     rms-error for type  8:  V =  5.7439D-05     B =  2.7746D-04
     iter.  53     average:  V =  8.4281D-05     B =  2.7746D-04

     execution time for last iteration        11.052 sec


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


 *******************************************************************************
  53 ERR 0.843E-04 0.277E-03 EF  0.69818  0.00000 D  32.767 M   0.0031  -0.0001
     ETOT      -3090.29943335    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391705     2     2    core     -
          Al     1  13   2  s  1/2      -6.753899     2     4    core     -
          Al     1  13   2  p  1/2      -3.997024
          Al     1  13   2  p  3/2      -3.964695     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629438     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140430     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696238
          Ti     2  22   2  p  3/2     -31.273239     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376503     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037267     2     2    core     -
          V      3  23   2  s  1/2     -42.992698     2     4    core     -
          V      3  23   2  p  1/2     -36.117043
          V      3  23   2  p  3/2     -35.596751     6    10    core     -
          V      3  23   3  s  1/2      -3.938706     2    12    core     -
          V      3  23   3  p  1/2      -2.082299
          V      3  23   3  p  3/2      -2.020841     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207941     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052996     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741245
          Cr     4  24   2  p  3/2     -40.107650     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492221     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461803
          Cr     4  24   3  p  3/2      -2.385079     6    18    core     -

          Al     5  13   1  s  1/2    -109.404696     2     2    core     -
          Al     5  13   2  s  1/2      -6.763526     2     4    core     -
          Al     5  13   2  p  1/2      -4.006763
          Al     5  13   2  p  3/2      -3.974417     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642753     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154912     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710591
          Ti     6  22   2  p  3/2     -31.287599     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387487     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702321
          Ti     6  22   3  p  3/2      -1.654095     6    18    core     -

          V      7  23   1  s  1/2    -392.050123     2     2    core     -
          V      7  23   2  s  1/2     -43.005904     2     4    core     -
          V      7  23   2  p  1/2     -36.130204
          V      7  23   2  p  3/2     -35.609914     6    10    core     -
          V      7  23   3  s  1/2      -3.949584     2    12    core     -
          V      7  23   3  p  1/2      -2.092552
          V      7  23   3  p  3/2      -2.031020     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216398     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060968     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749254
          Cr     8  24   2  p  3/2     -40.115655     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499246     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468479
          Cr     8  24   3  p  3/2      -2.391710     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170786      -345272.364    -0.997
   1   1s1/2  1/2  -1   2    -109.39170123       345272.367     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390273       -23340.204    -1.000
   1   2s1/2  1/2  -1   2      -6.75389552        23340.201     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96469880        -3544.620    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469599        -1181.798    -0.333
   1   2p1/2 -1/2   1   5      -3.99702279        -6006.178     0.333
   1   2p3/2  1/2  -2   3      -3.96469318         1181.283     0.333
   1   2p1/2  1/2   1   3      -3.99702560         6006.693    -0.333
   1   2p3/2  3/2  -2   2      -3.96469038         3544.621     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    -355.62943831     -1761355.161    -0.992
   2   1s1/2  1/2  -1   1    -355.62943816      1761355.160     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14045345      -154129.531    -0.999
   2   2s1/2  1/2  -1   2     -38.14040739       154129.782     0.999
                                                      0.251    -0.000

   2   2p3/2 -3/2  -2  10     -31.27325748       -25846.325    -0.998
   2   2p3/2 -1/2  -2   4     -31.27324537        -8616.069    -0.333
   2   2p1/2 -1/2   1   5     -31.69623178       -45067.289     0.332
   2   2p3/2  1/2  -2   3     -31.27323327         8614.830     0.333
   2   2p1/2  1/2   1   3     -31.69624365        45068.485    -0.332
   2   2p3/2  3/2  -2   2     -31.27322116        25846.368     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37656839       -21229.553    -1.000
   2   3s1/2  1/2  -1   3      -3.37643763        21229.488     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.64417298        -2968.306    -1.000
   2   3p3/2 -1/2  -2   4      -1.64413044         -991.647    -0.331
   2   3p1/2 -1/2   1   5      -1.69222428        -5188.183     0.331
   2   3p3/2  1/2  -2   3      -1.64408797          987.235     0.336
   2   3p1/2  1/2   1   3      -1.69226686         5192.612    -0.335
   2   3p3/2  3/2  -2   3      -1.64404558         2968.287     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.184
                                      (S)             0.185
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000065

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03726784     -2023733.401    -0.991
   3   1s1/2  1/2  -1   2    -392.03726612      2023733.453     0.991
                                                      0.052    -0.000

   3   2s1/2 -1/2  -1   7     -42.99290164      -180156.901    -0.998
   3   2s1/2  1/2  -1   3     -42.99249417       180159.146     0.998
                                                      2.245    -0.000

   3   2p3/2 -3/2  -2   9     -35.59691168       -30275.901    -0.998
   3   2p3/2 -1/2  -2   3     -35.59680477       -10097.246    -0.332
   3   2p1/2 -1/2   1   5     -36.11699114       -53008.441     0.331
   3   2p3/2  1/2  -2   3     -35.59669791        10086.824     0.333
   3   2p1/2  1/2   1   3     -36.11709577        53018.477    -0.332
   3   2p3/2  3/2  -2   3     -35.59659109        30276.281     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93923450       -25394.030    -1.000
   3   3s1/2  1/2  -1   3      -3.93817732        25393.316     1.000
                                                     -0.714     0.000

   3   3p3/2 -3/2  -2  14      -2.02135794        -3600.696    -1.000
   3   3p3/2 -1/2  -2   4      -2.02100950        -1217.642    -0.318
   3   3p1/2 -1/2   1   5      -2.08213051        -6306.948     0.318
   3   3p3/2  1/2  -2   3      -2.02066500         1183.600     0.348
   3   3p1/2  1/2   1   3      -2.08247607         6341.155    -0.348
   3   3p3/2  3/2  -2   3      -2.02032430         3600.526     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.574
                                      (S)             1.583
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000290

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20794546     -2312160.093    -0.990
   4   1s1/2  1/2  -1   2    -430.20793622      2312160.323     0.990
                                                      0.230    -0.000

   4   2s1/2 -1/2  -1   7     -48.05369434      -209105.649    -0.998
   4   2s1/2  1/2  -1   3     -48.05229850       209113.412     0.998
                                                      7.763    -0.000

   4   2p3/2 -3/2  -2   9     -40.10819701       -35185.975    -0.998
   4   2p3/2 -1/2  -2   3     -40.10783187       -11745.902    -0.331
   4   2p1/2 -1/2   1   5     -40.74106675       -61866.910     0.330
   4   2p3/2  1/2  -2   3     -40.10746714        11711.938     0.334
   4   2p1/2  1/2   1   3     -40.74142343        61899.543    -0.333
   4   2p3/2  3/2  -2   3     -40.10710282        35187.286     0.998
                                                     -0.020    -0.000

   4   3s1/2 -1/2  -1  11      -4.49386022       -29944.170    -1.000
   4   3s1/2  1/2  -1   3      -4.49058103        29940.814     1.000
                                                     -3.356     0.000

   4   3p3/2 -3/2  -2  14      -2.38667291        -4285.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38558039        -1481.544    -0.295
   4   3p1/2 -1/2   1   5      -2.46129922        -7509.967     0.295
   4   3p3/2  1/2  -2   4      -2.38451865         1381.285     0.369
   4   3p1/2  1/2   1   4      -2.46236579         7610.982    -0.369
   4   3p3/2  3/2  -2   3      -2.38348523         4284.738     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.616
                                      (S)             4.637
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000363

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469418      -345274.343    -0.997
   5   1s1/2  1/2  -1   2    -109.40469804       345274.347     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352401       -23347.308    -1.000
   5   2s1/2  1/2  -1   2      -6.76352733        23347.314     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441486        -3546.322    -1.000
   5   2p3/2 -1/2  -2   4      -3.97441607        -1181.996    -0.333
   5   2p1/2 -1/2   1   5      -4.00676359        -6009.401     0.333
   5   2p3/2  1/2  -2   3      -3.97441729         1182.219     0.333
   5   2p1/2  1/2   1   3      -4.00676237         6009.177    -0.333
   5   2p3/2  3/2  -2   2      -3.97441850         3546.323     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    -355.64275430     -1761354.207    -0.992
   6   1s1/2  1/2  -1   2    -355.64275083      1761354.222     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15490928      -154129.084    -0.999
   6   2s1/2  1/2  -1   2     -38.15491412       154129.040     0.999
                                                     -0.044     0.000

   6   2p3/2 -3/2  -2  10     -31.28759737       -25846.044    -0.998
   6   2p3/2 -1/2  -2   3     -31.28759814        -8615.307    -0.333
   6   2p1/2 -1/2   1   5     -31.71059114       -45067.373     0.332
   6   2p3/2  1/2  -2   7     -31.28759892         8615.386     0.333
   6   2p1/2  1/2   1   3     -31.71059041        45067.302    -0.332
   6   2p3/2  3/2  -2   2     -31.28759970        25846.036     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748263       -21248.808    -1.000
   6   3s1/2  1/2  -1   3      -3.38749236        21248.850     1.000
                                                      0.042    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409140        -2972.731    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409360         -990.798    -0.333
   6   3p1/2 -1/2   1   5      -1.70232256        -5198.102     0.333
   6   3p3/2  1/2  -2   3      -1.65409580          991.028     0.333
   6   3p1/2  1/2   1   3      -1.70232027         5197.856    -0.333
   6   3p3/2  3/2  -2   3      -1.65409800         2972.746     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:  0.00000047

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05012365     -2023733.571    -0.991
   7   1s1/2  1/2  -1   2    -392.05012211      2023733.557     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.00581397      -180158.589    -0.998
   7   2s1/2  1/2  -1   3     -43.00599372       180157.589     0.998
                                                     -0.999     0.000

   7   2p3/2 -3/2  -2   9     -35.60984339       -30276.101    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989021       -10089.723    -0.333
   7   2p1/2 -1/2   1   5     -36.13022688       -53015.520     0.332
   7   2p3/2  1/2  -2   3     -35.60993704        10094.289     0.332
   7   2p1/2  1/2   1   3     -36.13018106        53011.125    -0.332
   7   2p3/2  3/2  -2   2     -35.60998388        30275.931     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94935292       -25408.214    -1.000
   7   3s1/2  1/2  -1   3      -3.94981538        25408.551     1.000
                                                      0.337    -0.000

   7   3p3/2 -3/2  -2  14      -2.03079480        -3604.144    -1.000
   7   3p3/2 -1/2  -2   4      -2.03094420        -1194.059    -0.340
   7   3p1/2 -1/2   1   5      -2.09262760        -6337.926     0.340
   7   3p3/2  1/2  -2   3      -2.03109434         1208.889     0.327
   7   3p1/2  1/2   1   3      -2.09247694         6323.014    -0.327
   7   3p3/2  3/2  -2   3      -2.03124521         3604.227     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.672
                                      (S)            -0.676
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000097

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21639195     -2312161.877    -0.990
   8   1s1/2  1/2  -1   2    -430.21640306      2312161.515     0.990
                                                     -0.361     0.000

   8   2s1/2 -1/2  -1   7     -48.05985577      -209116.421    -0.998
   8   2s1/2  1/2  -1   3     -48.06208068       209104.030     0.998
                                                    -12.390     0.000

   8   2p3/2 -3/2  -2   9     -40.11478393       -35187.847    -0.998
   8   2p3/2 -1/2  -2   3     -40.11536383       -11701.995    -0.335
   8   2p1/2 -1/2   1   5     -40.74953875       -61909.446     0.334
   8   2p3/2  1/2  -2   3     -40.11594478        11756.091     0.330
   8   2p1/2  1/2   1   3     -40.74897066        61857.473    -0.329
   8   2p3/2  3/2  -2   3     -40.11652676        35185.755     0.998
                                                      0.032     0.000

   8   3s1/2 -1/2  -1  11      -4.49663629       -29947.615    -1.000
   8   3s1/2  1/2  -1   3      -4.50185477        29953.015     1.000
                                                      5.400    -0.000

   8   3p3/2 -3/2  -2  14      -2.38917423        -4286.583    -1.000
   8   3p3/2 -1/2  -2   4      -2.39079149        -1356.924    -0.390
   8   3p1/2 -1/2   1   5      -2.46940089        -7639.779     0.390
   8   3p3/2  1/2  -2   4      -2.39247851         1516.572     0.273
   8   3p1/2  1/2   1   4      -2.46770608         7478.910    -0.272
   8   3p3/2  3/2  -2   3      -2.39424517         4287.804     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.320
                                      (S)            -7.352
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000514


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318119596
                  INT       -0.0318119596     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000328959
                  INT       -0.0000328959     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007883
                  INT        0.0000007883     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337416093
                  INT       -0.0337416093     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000114660
                  INT       -0.0000114660     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000260009
                  INT       -0.0000260009     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106565796
                  INT       -0.0106565796     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009126789
                  INT       -0.0009126789     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000239998
                  INT        0.0000239998     RAT   1.0000000000
 IT   4  charge   DNS        0.0087867528
                  INT        0.0087867528     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014836580
                  INT       -0.0014836580     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000049171
                  INT        0.0000049171     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323663072
                  INT       -0.0323663072     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000277831
                  INT       -0.0000277831     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001359
                  INT       -0.0000001359     RAT   0.9999999999
 IT   6  charge   DNS       -0.0455676553
                  INT       -0.0455676553     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001917103
                  INT       -0.0001917103     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000102154
                  INT        0.0000102154     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332356606
                  INT       -0.0332356606     RAT   1.0000000000
 IT   7  spin     DNS        0.0002445951
                  INT        0.0002445951     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000206324
                  INT       -0.0000206324     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135064689
                  INT       -0.0135064689     RAT   1.0000000000
 IT   8  spin     DNS        0.0020428920
                  INT        0.0020428920     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000677740
                  INT       -0.0000677740     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988525
 <SCF>:     TOTDOSEF    32.7672052177  TOTDOSEFX   32.7672052177

 <CHRDNS>:  TOTNOS       8.9999988525  DQ          -0.0000011475
 <CHRDNS>:  TOTDOS      32.7672052177  TOTDOSX     32.7672052177


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000115 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69817850


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.61 s     -0.00
  p    1.7074   1.5373    0.0020  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0058   0.0003  -0.00055 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0014   0.0002  -0.00013  0.00000   -0.00
 sum   3.9182   2.9787    0.0092   0.0001  -0.00052 -0.00001    -0.62 v+c   -0.62
 E_band         1.28518150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.56 s      0.19
  p    2.7904   0.6737   -0.0066   0.0000   0.00010 -0.00001    -0.01 ns    -0.00
  d   16.2739   2.5999   -0.1657  -0.0020   0.00753 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  19.6707   3.9028   -0.1713  -0.0018   0.00751 -0.00013    -0.59 v+c   -0.41
 E_band         2.20319197 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.56 s      1.58
  p    2.6292   0.7385   -0.0045  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6078   3.5896   -0.1284  -0.0157   0.00360  0.00024     0.12 cor    1.57
  f    0.3864   0.0636    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.8231   4.9964   -0.1317  -0.0161   0.00360  0.00023    -1.45 v+c    0.12
 E_band         2.85272348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.37 s      4.64
  p    2.5783   0.7775   -0.0030  -0.0008   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6002   4.6015    0.0976  -0.0447  -0.01404  0.00042     0.35 cor    4.62
  f    0.3718   0.0607    0.0012   0.0002  -0.00012  0.00000   -0.00
 sum  21.7505   6.0763    0.0958  -0.0459  -0.01404  0.00042    -3.02 v+c    1.59
 E_band         3.49323213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0012   0.0002  -0.00000 -0.00000     0.52 s      0.01
  p    1.6597   1.5402    0.0029  -0.0000  -0.00009  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0035  -0.0005   0.00042 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum   4.2090   3.0034   -0.0003  -0.0005   0.00040  0.00000     0.53 v+c    0.54
 E_band         1.27274945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0013  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    2.4273   0.7100    0.0030  -0.0004  -0.00009  0.00001     0.01 ns    -0.00
  d   13.3561   2.5929    0.0902  -0.0002  -0.00391  0.00006     0.01 cor    0.01
  f    0.4032   0.0680   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  16.4206   3.9262    0.0937  -0.0008  -0.00393  0.00007    -0.02 v+c   -0.00
 E_band         2.17288316 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0013   0.0001  -0.00000 -0.00000     0.50 s     -0.68
  p    2.3117   0.7705    0.0030  -0.0002  -0.00010  0.00001     0.01 ns     0.00
  d   17.8283   3.5863    0.1354   0.0074  -0.00392 -0.00015    -0.07 cor   -0.67
  f    0.3869   0.0649   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  20.7608   5.0181    0.1389   0.0071  -0.00395 -0.00015     0.45 v+c   -0.23
 E_band         2.81794074 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0012   0.0007  -0.00000 -0.00000     4.43 s     -7.35
  p    2.2892   0.8041    0.0016   0.0008  -0.00007 -0.00000    -0.01 ns     0.03
  d   21.0787   4.6066    0.0290   0.0716   0.02675 -0.00087    -0.63 cor   -7.32
  f    0.3716   0.0620   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum  23.9778   6.0987    0.0310   0.0730   0.02675 -0.00088     3.78 v+c   -3.54
 E_band         3.46718137 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7672   9.0000             0.0031           -0.00009
 E_band         4.88934337 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978661697024139     
 <SCF>:   QEL    21.902795937825648     
 <SCF>:   QEL    22.996359722144089     
 <SCF>:   QEL    24.076335239059940     
 <SCF>:   QEL    13.003443634071685     
 <SCF>:   QEL    21.926227593838508     
 <SCF>:   QEL    23.018121770871605     
 <SCF>:   QEL    24.098690778688578     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943337

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  4.6132D-05     B =  1.3107D-05
     rms-error for type  2:  V =  8.0389D-05     B =  1.1326D-05
     rms-error for type  3:  V =  3.0240D-05     B =  1.1874D-04
     rms-error for type  4:  V =  8.6730D-05     B =  2.5244D-04
     rms-error for type  5:  V =  7.1778D-05     B =  1.9766D-05
     rms-error for type  6:  V =  4.1208D-05     B =  2.6853D-05
     rms-error for type  7:  V =  2.7345D-05     B =  9.5187D-05
     rms-error for type  8:  V =  6.3299D-05     B =  2.7525D-04
     iter.  54     average:  V =  8.6730D-05     B =  2.7525D-04

     execution time for last iteration        11.054 sec


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


 *******************************************************************************
  54 ERR 0.867E-04 0.275E-03 EF  0.69818  0.00000 D  32.767 M   0.0031  -0.0001
     ETOT      -3090.29943337    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391702     2     2    core     -
          Al     1  13   2  s  1/2      -6.753900     2     4    core     -
          Al     1  13   2  p  1/2      -3.997025
          Al     1  13   2  p  3/2      -3.964695     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629416     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140421     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696226
          Ti     2  22   2  p  3/2     -31.273228     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376503     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037252     2     2    core     -
          V      3  23   2  s  1/2     -42.992692     2     4    core     -
          V      3  23   2  p  1/2     -36.117037
          V      3  23   2  p  3/2     -35.596745     6    10    core     -
          V      3  23   3  s  1/2      -3.938707     2    12    core     -
          V      3  23   3  p  1/2      -2.082300
          V      3  23   3  p  3/2      -2.020842     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207913     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052986     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741232
          Cr     4  24   2  p  3/2     -40.107637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492222     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461804
          Cr     4  24   3  p  3/2      -2.385080     6    18    core     -

          Al     5  13   1  s  1/2    -109.404696     2     2    core     -
          Al     5  13   2  s  1/2      -6.763527     2     4    core     -
          Al     5  13   2  p  1/2      -4.006765
          Al     5  13   2  p  3/2      -3.974418     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642737     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154906     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710584
          Ti     6  22   2  p  3/2     -31.287592     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387488     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702322
          Ti     6  22   3  p  3/2      -1.654095     6    18    core     -

          V      7  23   1  s  1/2    -392.050110     2     2    core     -
          V      7  23   2  s  1/2     -43.005900     2     4    core     -
          V      7  23   2  p  1/2     -36.130199
          V      7  23   2  p  3/2     -35.609909     6    10    core     -
          V      7  23   3  s  1/2      -3.949585     2    12    core     -
          V      7  23   3  p  1/2      -2.092553
          V      7  23   3  p  3/2      -2.031021     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216369     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749241
          Cr     8  24   2  p  3/2     -40.115643     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499247     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468480
          Cr     8  24   3  p  3/2      -2.391711     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170524      -345272.359    -0.997
   1   1s1/2  1/2  -1   2    -109.39169856       345272.362     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390378       -23340.202    -1.000
   1   2s1/2  1/2  -1   2      -6.75389650        23340.199     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96469973        -3544.620    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469690        -1181.800    -0.333
   1   2p1/2 -1/2   1   5      -3.99702366        -6006.175     0.333
   1   2p3/2  1/2  -2   3      -3.96469406         1181.280     0.333
   1   2p1/2  1/2   1   3      -3.99702650         6006.695    -0.333
   1   2p3/2  3/2  -2   2      -3.96469123         3544.621     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    -355.62941657     -1761355.145    -0.992
   2   1s1/2  1/2  -1   1    -355.62941643      1761355.144     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14044359      -154129.507    -0.999
   2   2s1/2  1/2  -1   2     -38.14039774       154129.757     0.999
                                                      0.250    -0.000

   2   2p3/2 -3/2  -2  10     -31.27324627       -25846.320    -0.998
   2   2p3/2 -1/2  -2   4     -31.27323422        -8616.064    -0.333
   2   2p1/2 -1/2   1   5     -31.69622059       -45067.283     0.332
   2   2p3/2  1/2  -2   3     -31.27322218         8614.831     0.333
   2   2p1/2  1/2   1   3     -31.69623240        45068.472    -0.332
   2   2p3/2  3/2  -2   2     -31.27321014        25846.363     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37656775       -21229.542    -1.000
   2   3s1/2  1/2  -1   3      -3.37643758        21229.478     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.64417256        -2968.304    -1.000
   2   3p3/2 -1/2  -2   4      -1.64413021         -991.636    -0.331
   2   3p1/2 -1/2   1   5      -1.69222420        -5188.189     0.331
   2   3p3/2  1/2  -2   3      -1.64408793          987.244     0.336
   2   3p1/2  1/2   1   3      -1.69226660         5192.599    -0.335
   2   3p3/2  3/2  -2   3      -1.64404573         2968.285     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.183
                                      (S)             0.185
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000065

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03725243     -2023733.388    -0.991
   3   1s1/2  1/2  -1   2    -392.03725070      2023733.439     0.991
                                                      0.051    -0.000

   3   2s1/2 -1/2  -1   7     -42.99289136      -180156.907    -0.998
   3   2s1/2  1/2  -1   3     -42.99249321       180159.100     0.998
                                                      2.193    -0.000

   3   2p3/2 -3/2  -2   9     -35.59690126       -30275.901    -0.998
   3   2p3/2 -1/2  -2   3     -35.59679680       -10097.125    -0.332
   3   2p1/2 -1/2   1   5     -36.11698550       -53008.548     0.331
   3   2p3/2  1/2  -2   3     -35.59669238        10086.942     0.333
   3   2p1/2  1/2   1   3     -36.11708774        53018.355    -0.332
   3   2p3/2  3/2  -2   3     -35.59658801        30276.272     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93922329       -25394.018    -1.000
   3   3s1/2  1/2  -1   3      -3.93819033        25393.321     1.000
                                                     -0.697     0.000

   3   3p3/2 -3/2  -2  14      -2.02134697        -3600.693    -1.000
   3   3p3/2 -1/2  -2   4      -2.02100660        -1217.233    -0.318
   3   3p1/2 -1/2   1   5      -2.08213515        -6307.358     0.318
   3   3p3/2  1/2  -2   3      -2.02066999         1183.971     0.348
   3   3p1/2  1/2   1   3      -2.08247280         6340.781    -0.348
   3   3p3/2  3/2  -2   3      -2.02033701         3600.528     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.539
                                      (S)             1.547
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20791713     -2312160.070    -0.990
   4   1s1/2  1/2  -1   2    -430.20790805      2312160.296     0.990
                                                      0.225    -0.000

   4   2s1/2 -1/2  -1   7     -48.05366997      -209105.688    -0.998
   4   2s1/2  1/2  -1   3     -48.05230210       209113.295     0.998
                                                      7.607    -0.000

   4   2p3/2 -3/2  -2   9     -40.10817353       -35185.980    -0.998
   4   2p3/2 -1/2  -2   3     -40.10781572       -11745.557    -0.331
   4   2p1/2 -1/2   1   5     -40.74105762       -61867.223     0.330
   4   2p3/2  1/2  -2   3     -40.10745830        11712.274     0.334
   4   2p1/2  1/2   1   3     -40.74140715        61899.203    -0.333
   4   2p3/2  3/2  -2   3     -40.10710127        35187.264     0.998
                                                     -0.019    -0.000

   4   3s1/2 -1/2  -1  11      -4.49382856       -29944.130    -1.000
   4   3s1/2  1/2  -1   3      -4.49061484        29940.843     1.000
                                                     -3.286     0.000

   4   3p3/2 -3/2  -2  14      -2.38664207        -4285.487    -1.000
   4   3p3/2 -1/2  -2   4      -2.38557193        -1480.423    -0.296
   4   3p1/2 -1/2   1   5      -2.46130960        -7511.094     0.296
   4   3p3/2  1/2  -2   4      -2.38453134         1382.166     0.369
   4   3p1/2  1/2   1   4      -2.46235494         7610.092    -0.369
   4   3p3/2  3/2  -2   3      -2.38351796         4284.745     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.526
                                      (S)             4.546
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000356

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469445      -345274.339    -0.997
   5   1s1/2  1/2  -1   2    -109.40469812       345274.344     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352590       -23347.309    -1.000
   5   2s1/2  1/2  -1   2      -6.76352902        23347.314     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441679        -3546.322    -1.000
   5   2p3/2 -1/2  -2   4      -3.97441792        -1182.003    -0.333
   5   2p1/2 -1/2   1   5      -4.00676535        -6009.393     0.333
   5   2p3/2  1/2  -2   3      -3.97441906         1182.211     0.333
   5   2p1/2  1/2   1   3      -4.00676422         6009.184    -0.333
   5   2p3/2  3/2  -2   2      -3.97442019         3546.323     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    -355.64273874     -1761354.193    -0.992
   6   1s1/2  1/2  -1   2    -355.64273536      1761354.209     0.992
                                                      0.015    -0.000

   6   2s1/2 -1/2  -1   8     -38.15490500      -154129.058    -0.999
   6   2s1/2  1/2  -1   2     -38.15490759       154129.027     0.999
                                                     -0.031     0.000

   6   2p3/2 -3/2  -2  10     -31.28759172       -25846.038    -0.998
   6   2p3/2 -1/2  -2   3     -31.28759191        -8615.335    -0.333
   6   2p1/2 -1/2   1   5     -31.71058426       -45067.337     0.332
   6   2p3/2  1/2  -2   7     -31.28759211         8615.355     0.333
   6   2p1/2  1/2   1   2     -31.71058410        45067.323    -0.332
   6   2p3/2  3/2  -2   1     -31.28759231        25846.032     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748654       -21248.805    -1.000
   6   3s1/2  1/2  -1   2      -3.38748963        21248.845     1.000
                                                      0.040    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409528        -2972.730    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409530         -990.910    -0.333
   6   3p1/2 -1/2   1   5      -1.70232207        -5197.987     0.333
   6   3p3/2  1/2  -2   6      -1.65409532          990.914     0.333
   6   3p1/2  1/2   1   2      -1.70232196         5197.968    -0.333
   6   3p3/2  3/2  -2   2      -1.65409535         2972.745     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:  0.00000051

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05011083     -2023733.558    -0.991
   7   1s1/2  1/2  -1   2    -392.05010926      2023733.544     0.991
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -43.00580648      -180158.592    -0.998
   7   2s1/2  1/2  -1   3     -43.00599386       180157.550     0.998
                                                     -1.042     0.000

   7   2p3/2 -3/2  -2   9     -35.60983570       -30276.100    -0.998
   7   2p3/2 -1/2  -2   3     -35.60988451       -10089.624    -0.333
   7   2p1/2 -1/2   1   5     -36.13022308       -53015.606     0.332
   7   2p3/2  1/2  -2   3     -35.60993333        10094.385     0.332
   7   2p1/2  1/2   1   3     -36.13017530        53011.025    -0.332
   7   2p3/2  3/2  -2   2     -35.60998216        30275.923     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94934410       -25408.207    -1.000
   7   3s1/2  1/2  -1   3      -3.94982638        25408.558     1.000
                                                      0.352    -0.000

   7   3p3/2 -3/2  -2  14      -2.03078609        -3604.142    -1.000
   7   3p3/2 -1/2  -2   4      -2.03094189        -1193.747    -0.340
   7   3p1/2 -1/2   1   5      -2.09263188        -6338.239     0.340
   7   3p3/2  1/2  -2   3      -2.03109848         1209.215     0.326
   7   3p1/2  1/2   1   3      -2.09247475         6322.686    -0.326
   7   3p3/2  3/2  -2   3      -2.03125588         3604.229     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.701
                                      (S)            -0.705
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000102

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21636310     -2312161.848    -0.990
   8   1s1/2  1/2  -1   2    -430.21637405      2312161.491     0.990
                                                     -0.357     0.000

   8   2s1/2 -1/2  -1   7     -48.05986129      -209116.292    -0.998
   8   2s1/2  1/2  -1   3     -48.06205466       209104.078     0.998
                                                    -12.215     0.000

   8   2p3/2 -3/2  -2   9     -40.11478381       -35187.823    -0.998
   8   2p3/2 -1/2  -2   3     -40.11535551       -11702.372    -0.335
   8   2p1/2 -1/2   1   5     -40.74952205       -61909.065     0.334
   8   2p3/2  1/2  -2   3     -40.11592822        11755.702     0.330
   8   2p1/2  1/2   1   3     -40.74896201        61857.829    -0.329
   8   2p3/2  3/2  -2   3     -40.11650195        35185.760     0.998
                                                      0.031     0.000

   8   3s1/2 -1/2  -1  11      -4.49667464       -29947.648    -1.000
   8   3s1/2  1/2  -1   3      -4.50181895        29952.973     1.000
                                                      5.325    -0.000

   8   3p3/2 -3/2  -2  14      -2.38921141        -4286.591    -1.000
   8   3p3/2 -1/2  -2   4      -2.39080667        -1357.846    -0.389
   8   3p1/2 -1/2   1   5      -2.46938788        -7638.846     0.389
   8   3p3/2  1/2  -2   4      -2.39246978         1515.216     0.273
   8   3p1/2  1/2   1   4      -2.46771708         7480.273    -0.273
   8   3p3/2  3/2  -2   3      -2.39421023         4287.795     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.214
                                      (S)            -7.246
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000506


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318120566
                  INT       -0.0318120566     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000327509
                  INT       -0.0000327509     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007919
                  INT        0.0000007919     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337405105
                  INT       -0.0337405105     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000109532
                  INT       -0.0000109532     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000258041
                  INT       -0.0000258041     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106562034
                  INT       -0.0106562034     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008980010
                  INT       -0.0008980010     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000233841
                  INT        0.0000233841     RAT   1.0000000000
 IT   4  charge   DNS        0.0087870915
                  INT        0.0087870915     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014615487
                  INT       -0.0014615487     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000047779
                  INT        0.0000047779     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323663356
                  INT       -0.0323663356     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000275314
                  INT       -0.0000275314     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001295
                  INT       -0.0000001295     RAT   1.0000000004
 IT   6  charge   DNS       -0.0455673766
                  INT       -0.0455673766     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001907561
                  INT       -0.0001907561     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000100190
                  INT        0.0000100190     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332356923
                  INT       -0.0332356923     RAT   1.0000000000
 IT   7  spin     DNS        0.0002437962
                  INT        0.0002437962     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000207583
                  INT       -0.0000207583     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135069540
                  INT       -0.0135069540     RAT   1.0000000000
 IT   8  spin     DNS        0.0020091580
                  INT        0.0020091580     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000669086
                  INT       -0.0000669086     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000247000
 <SCF>:     TOTDOSEF    32.7670373509  TOTDOSEFX   32.7670373509

 <CHRDNS>:  TOTNOS       9.0000247000  DQ           0.0000247000
 <CHRDNS>:  TOTDOS      32.7670373509  TOTDOSX     32.7670373509


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002470 els.
 E_F CORRECTION     -0.00000075
 NEW FERMI ENERGY    0.69817775


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.61 s      0.00
  p    1.7074   1.5373    0.0019  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6638   0.3310    0.0057   0.0003  -0.00055 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0013   0.0002  -0.00013  0.00000   -0.00
 sum   3.9182   2.9787    0.0090   0.0001  -0.00051 -0.00001    -0.61 v+c   -0.61
 E_band         1.28517949 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.56 s      0.18
  p    2.7904   0.6737   -0.0067   0.0000   0.00010 -0.00001    -0.01 ns    -0.00
  d   16.2737   2.5999   -0.1636  -0.0020   0.00741 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  19.6705   3.9028   -0.1693  -0.0018   0.00739 -0.00013    -0.59 v+c   -0.41
 E_band         2.20319009 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.54 s      1.55
  p    2.6292   0.7385   -0.0045  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6076   3.5896   -0.1272  -0.0154   0.00359  0.00023     0.12 cor    1.54
  f    0.3864   0.0636    0.0013   0.0002  -0.00012  0.00000   -0.00
 sum  21.8229   4.9964   -0.1306  -0.0157   0.00359  0.00023    -1.43 v+c    0.11
 E_band         2.85272066 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0006   0.00000  0.00000    -3.32 s      4.55
  p    2.5783   0.7775   -0.0031  -0.0007   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6001   4.6015    0.0951  -0.0439  -0.01374  0.00042     0.34 cor    4.53
  f    0.3718   0.0607    0.0012   0.0002  -0.00011  0.00000   -0.00
 sum  21.7504   6.0763    0.0931  -0.0450  -0.01374  0.00041    -2.98 v+c    1.55
 E_band         3.49323016 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0012   0.0002  -0.00000 -0.00000     0.51 s      0.01
  p    1.6597   1.5402    0.0028  -0.0000  -0.00009  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0034  -0.0005   0.00041 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum   4.2090   3.0034   -0.0004  -0.0005   0.00039  0.00000     0.52 v+c    0.53
 E_band         1.27274783 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0013  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.4272   0.7100    0.0028  -0.0004  -0.00009  0.00001     0.01 ns    -0.00
  d   13.3560   2.5929    0.0884  -0.0003  -0.00384  0.00006     0.01 cor    0.02
  f    0.4032   0.0680   -0.0008  -0.0002   0.00006 -0.00000    0.00
 sum  16.4205   3.9262    0.0917  -0.0009  -0.00387  0.00007    -0.03 v+c   -0.00
 E_band         2.17288159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0013   0.0001  -0.00000 -0.00000     0.52 s     -0.71
  p    2.3117   0.7705    0.0028  -0.0002  -0.00009  0.00001     0.01 ns     0.00
  d   17.8282   3.5863    0.1332   0.0075  -0.00380 -0.00016    -0.07 cor   -0.70
  f    0.3869   0.0649   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  20.7607   5.0181    0.1365   0.0072  -0.00383 -0.00015     0.46 v+c   -0.25
 E_band         2.81793751 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0012   0.0007  -0.00000 -0.00000     4.36 s     -7.25
  p    2.2891   0.8041    0.0014   0.0008  -0.00007 -0.00000    -0.01 ns     0.03
  d   21.0789   4.6066    0.0284   0.0706   0.02637 -0.00086    -0.62 cor   -7.21
  f    0.3716   0.0620   -0.0007  -0.0002   0.00006 -0.00000    0.00
 sum  23.9780   6.0987    0.0303   0.0719   0.02636 -0.00086     3.72 v+c   -3.49
 E_band         3.46717960 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7670   9.0000             0.0032           -0.00009
 E_band         4.88933913 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978661543427396     
 <SCF>:   QEL    21.902797051308774     
 <SCF>:   QEL    22.996359783116951     
 <SCF>:   QEL    24.076334274299793     
 <SCF>:   QEL    13.003445151322905     
 <SCF>:   QEL    21.926229100501285     
 <SCF>:   QEL    23.018120752925817     
 <SCF>:   QEL    24.098689314955770     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943343

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  3.6726D-05     B =  1.1329D-05
     rms-error for type  2:  V =  5.0633D-05     B =  1.0535D-05
     rms-error for type  3:  V =  2.3197D-05     B =  1.0445D-04
     rms-error for type  4:  V =  5.9325D-05     B =  2.4139D-04
     rms-error for type  5:  V =  4.3795D-05     B =  2.0745D-05
     rms-error for type  6:  V =  1.5833D-05     B =  1.5769D-05
     rms-error for type  7:  V =  1.4631D-05     B =  6.1929D-05
     rms-error for type  8:  V =  3.0901D-05     B =  2.7383D-04
     iter.  55     average:  V =  5.9325D-05     B =  2.7383D-04

     execution time for last iteration        11.055 sec


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


 *******************************************************************************
  55 ERR 0.593E-04 0.274E-03 EF  0.69818 -0.00000 D  32.767 M   0.0032  -0.0001
     ETOT      -3090.29943343    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391696     2     2    core     -
          Al     1  13   2  s  1/2      -6.753901     2     4    core     -
          Al     1  13   2  p  1/2      -3.997026
          Al     1  13   2  p  3/2      -3.964696     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629362     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140395     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696198
          Ti     2  22   2  p  3/2     -31.273200     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376501     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692244
          Ti     2  22   3  p  3/2      -1.644108     6    18    core     -

          V      3  23   1  s  1/2    -392.037214     2     2    core     -
          V      3  23   2  s  1/2     -42.992679     2     4    core     -
          V      3  23   2  p  1/2     -36.117020
          V      3  23   2  p  3/2     -35.596729     6    10    core     -
          V      3  23   3  s  1/2      -3.938708     2    12    core     -
          V      3  23   3  p  1/2      -2.082302
          V      3  23   3  p  3/2      -2.020843     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207847     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052963     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741204
          Cr     4  24   2  p  3/2     -40.107610     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492224     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461806
          Cr     4  24   3  p  3/2      -2.385082     6    18    core     -

          Al     5  13   1  s  1/2    -109.404698     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642700     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154893     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710568
          Ti     6  22   2  p  3/2     -31.287576     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387489     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702323
          Ti     6  22   3  p  3/2      -1.654096     6    18    core     -

          V      7  23   1  s  1/2    -392.050081     2     2    core     -
          V      7  23   2  s  1/2     -43.005893     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092554
          V      7  23   3  p  3/2      -2.031023     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216303     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060936     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749214
          Cr     8  24   2  p  3/2     -40.115616     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499250     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468482
          Cr     8  24   3  p  3/2      -2.391713     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169978      -345272.351    -0.997
   1   1s1/2  1/2  -1   2    -109.39169285       345272.355     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390493       -23340.197    -1.000
   1   2s1/2  1/2  -1   2      -6.75389732        23340.195     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470062        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469765        -1181.813    -0.333
   1   2p1/2 -1/2   1   5      -3.99702426        -6006.160     0.333
   1   2p3/2  1/2  -2   3      -3.96469467         1181.267     0.333
   1   2p1/2  1/2   1   3      -3.99702724         6006.705    -0.333
   1   2p3/2  3/2  -2   2      -3.96469169         3544.619     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    -355.62936190     -1761355.108    -0.992
   2   1s1/2  1/2  -1   1    -355.62936182      1761355.106     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14041806      -154129.450    -0.999
   2   2s1/2  1/2  -1   2     -38.14037290       154129.696     0.999
                                                      0.246    -0.000

   2   2p3/2 -3/2  -2  10     -31.27321745       -25846.307    -0.998
   2   2p3/2 -1/2  -2   4     -31.27320559        -8616.049    -0.333
   2   2p1/2 -1/2   1   5     -31.69619191       -45067.269     0.332
   2   2p3/2  1/2  -2   3     -31.27319374         8614.836     0.333
   2   2p1/2  1/2   1   3     -31.69620353        45068.440    -0.332
   2   2p3/2  3/2  -2   2     -31.27318188        25846.349     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37656493       -21229.511    -1.000
   2   3s1/2  1/2  -1   3      -3.37643660        21229.449     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.64417037        -2968.298    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412862         -991.603    -0.331
   2   3p1/2 -1/2   1   5      -1.69222310        -5188.210     0.331
   2   3p3/2  1/2  -2   3      -1.64408693          987.272     0.336
   2   3p1/2  1/2   1   3      -1.69226490         5192.558    -0.335
   2   3p3/2  3/2  -2   3      -1.64404531         2968.280     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.181
                                      (S)             0.182
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000064

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03721537     -2023733.358    -0.991
   3   1s1/2  1/2  -1   2    -392.03721362      2023733.404     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.99286173      -180156.949    -0.998
   3   2s1/2  1/2  -1   3     -42.99249607       180158.962     0.998
                                                      2.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.59687240       -30275.905    -0.998
   3   2p3/2 -1/2  -2   3     -35.59677645       -10096.706    -0.332
   3   2p1/2 -1/2   1   5     -36.11697334       -53008.929     0.331
   3   2p3/2  1/2  -2   3     -35.59668054        10087.352     0.333
   3   2p1/2  1/2   1   3     -36.11706725        53017.937    -0.332
   3   2p3/2  3/2  -2   3     -35.59658466        30276.246     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93918266       -25393.977    -1.000
   3   3s1/2  1/2  -1   3      -3.93823403        25393.340     1.000
                                                     -0.638     0.000

   3   3p3/2 -3/2  -2  14      -2.02130726        -3600.684    -1.000
   3   3p3/2 -1/2  -2   4      -2.02099494        -1215.812    -0.320
   3   3p1/2 -1/2   1   5      -2.08214980        -6308.781     0.320
   3   3p3/2  1/2  -2   3      -2.02068579         1185.266     0.347
   3   3p1/2  1/2   1   3      -2.08245991         6339.476    -0.346
   3   3p3/2  3/2  -2   3      -2.02037971         3600.533     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.414
                                      (S)             1.421
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000260

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785172     -2312160.017    -0.990
   4   1s1/2  1/2  -1   2    -430.20784321      2312160.227     0.990
                                                      0.209    -0.000

   4   2s1/2 -1/2  -1   7     -48.05359920      -209105.867    -0.998
   4   2s1/2  1/2  -1   3     -48.05232717       209112.939     0.998
                                                      7.073    -0.000

   4   2p3/2 -3/2  -2   9     -40.10810819       -35186.005    -0.998
   4   2p3/2 -1/2  -2   3     -40.10777547       -11744.379    -0.331
   4   2p1/2 -1/2   1   5     -40.74104161       -61868.314     0.330
   4   2p3/2  1/2  -2   3     -40.10744308        11713.427     0.334
   4   2p1/2  1/2   1   3     -40.74136666        61898.053    -0.333
   4   2p3/2  3/2  -2   3     -40.10711104        35187.199     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.49371848       -29943.996    -1.000
   4   3s1/2  1/2  -1   3      -4.49072879        29940.952     1.000
                                                     -3.044     0.000

   4   3p3/2 -3/2  -2  14      -2.38653504        -4285.458    -1.000
   4   3p3/2 -1/2  -2   4      -2.38554126        -1476.607    -0.299
   4   3p1/2 -1/2   1   5      -2.46134375        -7514.933     0.299
   4   3p3/2  1/2  -2   4      -2.38457298         1385.196     0.366
   4   3p1/2  1/2   1   4      -2.46231642         7607.030    -0.366
   4   3p3/2  3/2  -2   3      -2.38362833         4284.770     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.219
                                      (S)             4.238
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000332

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469692      -345274.335    -0.997
   5   1s1/2  1/2  -1   2    -109.40469985       345274.340     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352967       -23347.310    -1.000
   5   2s1/2  1/2  -1   2      -6.76353200        23347.315     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442068        -3546.322    -1.000
   5   2p3/2 -1/2  -2   4      -3.97442149        -1182.033    -0.333
   5   2p1/2 -1/2   1   5      -4.00676861        -6009.364     0.333
   5   2p3/2  1/2  -2   3      -3.97442231         1182.182     0.333
   5   2p1/2  1/2   1   3      -4.00676779         6009.214    -0.333
   5   2p3/2  3/2  -2   2      -3.97442313         3546.323     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    -355.64270147     -1761354.162    -0.992
   6   1s1/2  1/2  -1   2    -355.64269843      1761354.177     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489563      -154128.990    -0.999
   6   2s1/2  1/2  -1   2     -38.15488986       154129.008     0.999
                                                      0.017    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757879       -25846.024    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757684        -8615.442    -0.333
   6   2p1/2 -1/2   1   5     -31.71056687       -45067.214     0.332
   6   2p3/2  1/2  -2   3     -31.28757488         8615.242     0.333
   6   2p1/2  1/2   1   3     -31.71056881        45067.412    -0.332
   6   2p3/2  3/2  -2   2     -31.28757293        25846.026     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749930       -21248.797    -1.000
   6   3s1/2  1/2  -1   3      -3.38747775        21248.829     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410796        -2972.729    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409991         -991.329    -0.333
   6   3p1/2 -1/2   1   5      -1.70231855        -5197.562     0.333
   6   3p3/2  1/2  -2   3      -1.65409185          990.495     0.334
   6   3p1/2  1/2   1   3      -1.70232654         5198.384    -0.334
   6   3p3/2  3/2  -2   3      -1.65408380         2972.741     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.063
                                      (S)             0.063
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000065

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008219     -2023733.530    -0.991
   7   1s1/2  1/2  -1   2    -392.05008048      2023733.512     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.00578489      -180158.631    -0.998
   7   2s1/2  1/2  -1   3     -43.00600013       180157.432     0.998
                                                     -1.198     0.000

   7   2p3/2 -3/2  -2   9     -35.60981476       -30276.104    -0.998
   7   2p3/2 -1/2  -2   3     -35.60987085       -10089.267    -0.333
   7   2p1/2 -1/2   1   5     -36.13021645       -53015.931     0.332
   7   2p3/2  1/2  -2   3     -35.60992696        10094.737     0.332
   7   2p1/2  1/2   1   3     -36.13016154        53010.666    -0.331
   7   2p3/2  3/2  -2   2     -35.60998307        30275.901     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.94931001       -25408.180    -1.000
   7   3s1/2  1/2  -1   3      -3.94986466        25408.584     1.000
                                                      0.405    -0.000

   7   3p3/2 -3/2  -2  14      -2.03075259        -3604.136    -1.000
   7   3p3/2 -1/2  -2   4      -2.03093170        -1192.611    -0.341
   7   3p1/2 -1/2   1   5      -2.09264583        -6339.382     0.341
   7   3p3/2  1/2  -2   3      -2.03111187         1210.408     0.325
   7   3p1/2  1/2   1   3      -2.09246505         6321.488    -0.325
   7   3p3/2  3/2  -2   3      -2.03129310         3604.235     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.808
                                      (S)            -0.812
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000122

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21629773     -2312161.776    -0.990
   8   1s1/2  1/2  -1   2    -430.21630814      2312161.436     0.990
                                                     -0.340     0.000

   8   2s1/2 -1/2  -1   7     -48.05989210      -209115.909    -0.998
   8   2s1/2  1/2  -1   3     -48.06198011       209104.280     0.998
                                                    -11.629     0.000

   8   2p3/2 -3/2  -2   9     -40.11479812       -35187.753    -0.998
   8   2p3/2 -1/2  -2   3     -40.11534241       -11703.636    -0.335
   8   2p1/2 -1/2   1   5     -40.74948112       -61907.808     0.334
   8   2p3/2  1/2  -2   3     -40.11588761        11754.404     0.330
   8   2p1/2  1/2   1   3     -40.74894799        61859.033    -0.329
   8   2p3/2  3/2  -2   3     -40.11643373        35185.789     0.998
                                                      0.030     0.000

   8   3s1/2 -1/2  -1  11      -4.49680147       -29947.760    -1.000
   8   3s1/2  1/2  -1   3      -4.50169763        29952.840     1.000
                                                      5.079    -0.000

   8   3p3/2 -3/2  -2  14      -2.38933460        -4286.617    -1.000
   8   3p3/2 -1/2  -2   4      -2.39085599        -1360.956    -0.387
   8   3p1/2 -1/2   1   5      -2.46934326        -7635.705     0.386
   8   3p3/2  1/2  -2   4      -2.39243906         1510.700     0.276
   8   3p1/2  1/2   1   4      -2.46775287         7484.813    -0.276
   8   3p3/2  3/2  -2   3      -2.39409196         4287.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.859
                                      (S)            -6.889
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000481


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318121441
                  INT       -0.0318121441     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000323204
                  INT       -0.0000323204     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008070
                  INT        0.0000008070     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337384860
                  INT       -0.0337384860     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000091629
                  INT       -0.0000091629     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000251845
                  INT       -0.0000251845     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106558374
                  INT       -0.0106558374     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008481604
                  INT       -0.0008481604     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000212432
                  INT        0.0000212432     RAT   1.0000000000
 IT   4  charge   DNS        0.0087884996
                  INT        0.0087884996     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013871739
                  INT       -0.0013871739     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000042826
                  INT        0.0000042826     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323663168
                  INT       -0.0323663168     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000267109
                  INT       -0.0000267109     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001062
                  INT       -0.0000001062     RAT   1.0000000003
 IT   6  charge   DNS       -0.0455667503
                  INT       -0.0455667503     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001879829
                  INT       -0.0001879829     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000093544
                  INT        0.0000093544     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332356382
                  INT       -0.0332356382     RAT   1.0000000000
 IT   7  spin     DNS        0.0002417770
                  INT        0.0002417770     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000212757
                  INT       -0.0000212757     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135078892
                  INT       -0.0135078892     RAT   1.0000000000
 IT   8  spin     DNS        0.0018950061
                  INT        0.0018950061     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000640353
                  INT       -0.0000640353     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000482966
 <SCF>:     TOTDOSEF    32.7669967635  TOTDOSEFX   32.7669967635

 <CHRDNS>:  TOTNOS       9.0000482966  DQ           0.0000482966
 <CHRDNS>:  TOTDOS      32.7669967635  TOTDOSX     32.7669967635


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00004830 els.
 E_F CORRECTION     -0.00000147
 NEW FERMI ENERGY    0.69817627


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.60 s      0.00
  p    1.7074   1.5373    0.0016  -0.0003   0.00016 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0053   0.0003  -0.00053 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0012   0.0002  -0.00013  0.00000   -0.00
 sum   3.9182   2.9787    0.0082   0.0000  -0.00050 -0.00001    -0.60 v+c   -0.60
 E_band         1.28517543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.56 s      0.18
  p    2.7904   0.6737   -0.0068   0.0000   0.00009 -0.00001    -0.01 ns    -0.00
  d   16.2734   2.5999   -0.1567  -0.0019   0.00702 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0012   0.0002  -0.00011  0.00000   -0.00
 sum  19.6702   3.9028   -0.1626  -0.0018   0.00700 -0.00013    -0.59 v+c   -0.41
 E_band         2.20318746 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.45 s      1.42
  p    2.6291   0.7385   -0.0048  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6073   3.5896   -0.1232  -0.0144   0.00356  0.00021     0.11 cor    1.41
  f    0.3864   0.0636    0.0012   0.0002  -0.00011  0.00000   -0.00
 sum  21.8226   4.9964   -0.1270  -0.0147   0.00357  0.00021    -1.35 v+c    0.06
 E_band         2.85271488 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0005   0.00000  0.00000    -3.13 s      4.24
  p    2.5783   0.7775   -0.0034  -0.0007   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6003   4.6015    0.0863  -0.0411  -0.01273  0.00039     0.32 cor    4.22
  f    0.3718   0.0607    0.0011   0.0002  -0.00011  0.00000   -0.00
 sum  21.7506   6.0763    0.0839  -0.0422  -0.01273  0.00038    -2.81 v+c    1.41
 E_band         3.49322732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0011   0.0001  -0.00000 -0.00000     0.46 s      0.01
  p    1.6596   1.5402    0.0025  -0.0000  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0034  -0.0004   0.00037 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum   4.2090   3.0034   -0.0008  -0.0005   0.00035  0.00000     0.47 v+c    0.48
 E_band         1.27274481 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0012  -0.0000  -0.00000  0.00000    -0.10 s      0.06
  p    2.4272   0.7100    0.0023  -0.0004  -0.00008  0.00001     0.01 ns    -0.00
  d   13.3558   2.5929    0.0819  -0.0005  -0.00363  0.00006     0.01 cor    0.06
  f    0.4032   0.0680   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  16.4203   3.9262    0.0846  -0.0011  -0.00365  0.00006    -0.08 v+c   -0.01
 E_band         2.17287799 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0012   0.0001  -0.00000 -0.00000     0.56 s     -0.81
  p    2.3117   0.7705    0.0022  -0.0002  -0.00009  0.00000     0.01 ns     0.00
  d   17.8280   3.5863    0.1259   0.0080  -0.00342 -0.00017    -0.07 cor   -0.81
  f    0.3869   0.0649   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  20.7604   5.0181    0.1285   0.0078  -0.00345 -0.00017     0.49 v+c   -0.31
 E_band         2.81793162 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0011   0.0007  -0.00000 -0.00000     4.11 s     -6.89
  p    2.2891   0.8041    0.0009   0.0007  -0.00006 -0.00000    -0.01 ns     0.03
  d   21.0797   4.6066    0.0266   0.0670   0.02506 -0.00082    -0.59 cor   -6.86
  f    0.3716   0.0620   -0.0007  -0.0001   0.00006 -0.00000    0.00
 sum  23.9787   6.0987    0.0280   0.0683   0.02506 -0.00082     3.51 v+c   -3.35
 E_band         3.46718118 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7670   9.0000             0.0034           -0.00010
 E_band         4.88933234 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978659856566971     
 <SCF>:   QEL    21.902801334715555     
 <SCF>:   QEL    22.996359648360617     
 <SCF>:   QEL    24.076330680523498     
 <SCF>:   QEL    13.003447527397569     
 <SCF>:   QEL    21.926230979077882     
 <SCF>:   QEL    23.018119035506032     
 <SCF>:   QEL    24.098690740632907     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943355

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  3.6637D-05     B =  1.3555D-05
     rms-error for type  2:  V =  6.0184D-05     B =  1.2142D-05
     rms-error for type  3:  V =  1.4912D-05     B =  5.1368D-05
     rms-error for type  4:  V =  1.8672D-05     B =  2.1132D-04
     rms-error for type  5:  V =  4.0969D-05     B =  2.6474D-05
     rms-error for type  6:  V =  2.9524D-05     B =  4.7791D-05
     rms-error for type  7:  V =  3.3073D-05     B =  6.2236D-05
     rms-error for type  8:  V =  9.3643D-06     B =  2.6268D-04
     iter.  56     average:  V =  6.0184D-05     B =  2.6268D-04

     execution time for last iteration        11.058 sec


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


 *******************************************************************************
  56 ERR 0.602E-04 0.263E-03 EF  0.69818 -0.00000 D  32.767 M   0.0034  -0.0001
     ETOT      -3090.29943355    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391697     2     2    core     -
          Al     1  13   2  s  1/2      -6.753901     2     4    core     -
          Al     1  13   2  p  1/2      -3.997026
          Al     1  13   2  p  3/2      -3.964696     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629367     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140398     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696201
          Ti     2  22   2  p  3/2     -31.273203     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376501     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692244
          Ti     2  22   3  p  3/2      -1.644108     6    18    core     -

          V      3  23   1  s  1/2    -392.037218     2     2    core     -
          V      3  23   2  s  1/2     -42.992680     2     4    core     -
          V      3  23   2  p  1/2     -36.117022
          V      3  23   2  p  3/2     -35.596730     6    10    core     -
          V      3  23   3  s  1/2      -3.938708     2    12    core     -
          V      3  23   3  p  1/2      -2.082302
          V      3  23   3  p  3/2      -2.020843     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207852     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052965     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741206
          Cr     4  24   2  p  3/2     -40.107611     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492223     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461805
          Cr     4  24   3  p  3/2      -2.385082     6    18    core     -

          Al     5  13   1  s  1/2    -109.404698     2     2    core     -
          Al     5  13   2  s  1/2      -6.763530     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642703     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154894     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710569
          Ti     6  22   2  p  3/2     -31.287577     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387489     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702323
          Ti     6  22   3  p  3/2      -1.654096     6    18    core     -

          V      7  23   1  s  1/2    -392.050083     2     2    core     -
          V      7  23   2  s  1/2     -43.005893     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092554
          V      7  23   3  p  3/2      -2.031023     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216308     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060938     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749216
          Cr     8  24   2  p  3/2     -40.115618     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499249     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468482
          Cr     8  24   3  p  3/2      -2.391713     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170034      -345272.351    -0.997
   1   1s1/2  1/2  -1   2    -109.39169344       345272.355     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390508       -23340.198    -1.000
   1   2s1/2  1/2  -1   2      -6.75389751        23340.195     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470080        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469784        -1181.812    -0.333
   1   2p1/2 -1/2   1   5      -3.99702447        -6006.161     0.333
   1   2p3/2  1/2  -2   3      -3.96469488         1181.268     0.333
   1   2p1/2  1/2   1   3      -3.99702743         6006.704    -0.333
   1   2p3/2  3/2  -2   2      -3.96469191         3544.619     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    -355.62936718     -1761355.111    -0.992
   2   1s1/2  1/2  -1   1    -355.62936709      1761355.110     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14042070      -154129.455    -0.999
   2   2s1/2  1/2  -1   2     -38.14037556       154129.702     0.999
                                                      0.246    -0.000

   2   2p3/2 -3/2  -2  10     -31.27322039       -25846.308    -0.998
   2   2p3/2 -1/2  -2   4     -31.27320854        -8616.050    -0.333
   2   2p1/2 -1/2   1   5     -31.69619488       -45067.271     0.332
   2   2p3/2  1/2  -2   3     -31.27319669         8614.837     0.333
   2   2p1/2  1/2   1   3     -31.69620650        45068.442    -0.332
   2   2p3/2  3/2  -2   2     -31.27318485        25846.350     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37656531       -21229.515    -1.000
   2   3s1/2  1/2  -1   3      -3.37643705        21229.452     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.64417067        -2968.298    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412894         -991.602    -0.331
   2   3p1/2 -1/2   1   5      -1.69222346        -5188.212     0.331
   2   3p3/2  1/2  -2   3      -1.64408728          987.274     0.336
   2   3p1/2  1/2   1   3      -1.69226523         5192.558    -0.335
   2   3p3/2  3/2  -2   3      -1.64404569         2968.280     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.181
                                      (S)             0.182
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000064

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03721840     -2023733.360    -0.991
   3   1s1/2  1/2  -1   2    -392.03721666      2023733.407     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.99286336      -180156.950    -0.998
   3   2s1/2  1/2  -1   3     -42.99249668       180158.968     0.998
                                                      2.018    -0.000

   3   2p3/2 -3/2  -2   9     -35.59687414       -30275.906    -0.998
   3   2p3/2 -1/2  -2   3     -35.59677792       -10096.719    -0.332
   3   2p1/2 -1/2   1   5     -36.11697456       -53008.918     0.331
   3   2p3/2  1/2  -2   3     -35.59668174        10087.339     0.333
   3   2p1/2  1/2   1   3     -36.11706874        53017.952    -0.332
   3   2p3/2  3/2  -2   3     -35.59658559        30276.247     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93918398       -25393.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93823269        25393.340     1.000
                                                     -0.639     0.000

   3   3p3/2 -3/2  -2  14      -2.02130855        -3600.685    -1.000
   3   3p3/2 -1/2  -2   4      -2.02099535        -1215.857    -0.320
   3   3p1/2 -1/2   1   5      -2.08214938        -6308.736     0.319
   3   3p3/2  1/2  -2   3      -2.02068533         1185.225     0.347
   3   3p1/2  1/2   1   3      -2.08246035         6339.517    -0.346
   3   3p3/2  3/2  -2   3      -2.02037840         3600.533     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.418
                                      (S)             1.425
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000261

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785649     -2312160.022    -0.990
   4   1s1/2  1/2  -1   2    -430.20784796      2312160.232     0.990
                                                      0.209    -0.000

   4   2s1/2 -1/2  -1   7     -48.05360190      -209105.866    -0.998
   4   2s1/2  1/2  -1   3     -48.05232746       209112.952     0.998
                                                      7.086    -0.000

   4   2p3/2 -3/2  -2   9     -40.10811100       -35186.005    -0.998
   4   2p3/2 -1/2  -2   3     -40.10777764       -11744.409    -0.331
   4   2p1/2 -1/2   1   5     -40.74104320       -61868.288     0.330
   4   2p3/2  1/2  -2   3     -40.10744463        11713.399     0.334
   4   2p1/2  1/2   1   3     -40.74136886        61898.083    -0.333
   4   2p3/2  3/2  -2   3     -40.10711196        35187.201     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.49372110       -29944.000    -1.000
   4   3s1/2  1/2  -1   3      -4.49072586        29940.949     1.000
                                                     -3.051     0.000

   4   3p3/2 -3/2  -2  14      -2.38653760        -4285.459    -1.000
   4   3p3/2 -1/2  -2   4      -2.38554193        -1476.701    -0.299
   4   3p1/2 -1/2   1   5      -2.46134282        -7514.838     0.299
   4   3p3/2  1/2  -2   4      -2.38457186         1385.121     0.366
   4   3p1/2  1/2   1   4      -2.46231728         7607.106    -0.366
   4   3p3/2  3/2  -2   3      -2.38362551         4284.770     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.226
                                      (S)             4.245
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000333

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469637      -345274.335    -0.997
   5   1s1/2  1/2  -1   2    -109.40469933       345274.340     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352928       -23347.310    -1.000
   5   2s1/2  1/2  -1   2      -6.76353165        23347.315     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442028        -3546.322    -1.000
   5   2p3/2 -1/2  -2   4      -3.97442111        -1182.031    -0.333
   5   2p1/2 -1/2   1   5      -4.00676824        -6009.366     0.333
   5   2p3/2  1/2  -2   3      -3.97442194         1182.184     0.333
   5   2p1/2  1/2   1   3      -4.00676741         6009.212    -0.333
   5   2p3/2  3/2  -2   2      -3.97442277         3546.323     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    -355.64270453     -1761354.165    -0.992
   6   1s1/2  1/2  -1   2    -355.64270148      1761354.179     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489659      -154128.995    -0.999
   6   2s1/2  1/2  -1   2     -38.15489125       154129.010     0.999
                                                      0.015    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758001       -25846.025    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757817        -8615.437    -0.333
   6   2p1/2 -1/2   1   5     -31.71056832       -45067.220     0.332
   6   2p3/2  1/2  -2   3     -31.28757633         8615.248     0.333
   6   2p1/2  1/2   1   3     -31.71057016        45067.408    -0.332
   6   2p3/2  3/2  -2   2     -31.28757448        25846.027     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749869       -21248.798    -1.000
   6   3s1/2  1/2  -1   3      -3.38747842        21248.830     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410734        -2972.729    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409971         -991.308    -0.333
   6   3p1/2 -1/2   1   5      -1.70231878        -5197.585     0.333
   6   3p3/2  1/2  -2   3      -1.65409207          990.517     0.334
   6   3p1/2  1/2   1   3      -1.70232634         5198.363    -0.333
   6   3p3/2  3/2  -2   3      -1.65408444         2972.741     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000064

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008402     -2023733.532    -0.991
   7   1s1/2  1/2  -1   2    -392.05008231      2023733.514     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.00578596      -180158.629    -0.998
   7   2s1/2  1/2  -1   3     -43.00599965       180157.439     0.998
                                                     -1.190     0.000

   7   2p3/2 -3/2  -2   9     -35.60981583       -30276.104    -0.998
   7   2p3/2 -1/2  -2   3     -35.60987152       -10089.287    -0.333
   7   2p1/2 -1/2   1   5     -36.13021673       -53015.913     0.332
   7   2p3/2  1/2  -2   3     -35.60992722        10094.718     0.332
   7   2p1/2  1/2   1   3     -36.13016222        53010.686    -0.331
   7   2p3/2  3/2  -2   2     -35.60998293        30275.902     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.94931185       -25408.181    -1.000
   7   3s1/2  1/2  -1   3      -3.94986248        25408.582     1.000
                                                      0.402    -0.000

   7   3p3/2 -3/2  -2  14      -2.03075440        -3604.137    -1.000
   7   3p3/2 -1/2  -2   4      -2.03093223        -1192.674    -0.341
   7   3p1/2 -1/2   1   5      -2.09264501        -6339.318     0.341
   7   3p3/2  1/2  -2   3      -2.03111108         1210.341     0.325
   7   3p1/2  1/2   1   3      -2.09246554         6321.555    -0.325
   7   3p3/2  3/2  -2   3      -2.03129099         3604.235     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.802
                                      (S)            -0.806
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000121

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21630261     -2312161.781    -0.990
   8   1s1/2  1/2  -1   2    -430.21631303      2312161.440     0.990
                                                     -0.340     0.000

   8   2s1/2 -1/2  -1   7     -48.05989285      -209115.920    -0.998
   8   2s1/2  1/2  -1   3     -48.06198247       209104.282     0.998
                                                    -11.637     0.000

   8   2p3/2 -3/2  -2   9     -40.11479941       -35187.755    -0.998
   8   2p3/2 -1/2  -2   3     -40.11534412       -11703.617    -0.335
   8   2p1/2 -1/2   1   5     -40.74948329       -61907.830     0.334
   8   2p3/2  1/2  -2   3     -40.11588974        11754.425     0.330
   8   2p1/2  1/2   1   3     -40.74894974        61859.017    -0.329
   8   2p3/2  3/2  -2   3     -40.11643628        35185.790     0.998
                                                      0.030     0.000

   8   3s1/2 -1/2  -1  11      -4.49679940       -29947.760    -1.000
   8   3s1/2  1/2  -1   3      -4.50169941        29952.842     1.000
                                                      5.082    -0.000

   8   3p3/2 -3/2  -2  14      -2.38933258        -4286.617    -1.000
   8   3p3/2 -1/2  -2   4      -2.39085513        -1360.907    -0.387
   8   3p1/2 -1/2   1   5      -2.46934386        -7635.754     0.386
   8   3p3/2  1/2  -2   4      -2.39243945         1510.770     0.276
   8   3p1/2  1/2   1   4      -2.46775222         7484.742    -0.276
   8   3p3/2  3/2  -2   3      -2.39409371         4287.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.865
                                      (S)            -6.895
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000482


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318119465
                  INT       -0.0318119465     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000322968
                  INT       -0.0000322968     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008052
                  INT        0.0000008052     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337398141
                  INT       -0.0337398141     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000091694
                  INT       -0.0000091694     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000251784
                  INT       -0.0000251784     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106564737
                  INT       -0.0106564737     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008491754
                  INT       -0.0008491754     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000213098
                  INT        0.0000213098     RAT   1.0000000000
 IT   4  charge   DNS        0.0087888431
                  INT        0.0087888431     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013884849
                  INT       -0.0013884849     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000043028
                  INT        0.0000043028     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662157
                  INT       -0.0323662157     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000267069
                  INT       -0.0000267069     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001074
                  INT       -0.0000001074     RAT   0.9999999998
 IT   6  charge   DNS       -0.0455669968
                  INT       -0.0455669968     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001878427
                  INT       -0.0001878427     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000093713
                  INT        0.0000093713     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332355604
                  INT       -0.0332355604     RAT   1.0000000000
 IT   7  spin     DNS        0.0002414845
                  INT        0.0002414845     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000212190
                  INT       -0.0000212190     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135074256
                  INT       -0.0135074256     RAT   1.0000000000
 IT   8  spin     DNS        0.0018973378
                  INT        0.0018973378     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000640701
                  INT       -0.0000640701     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999972068
 <SCF>:     TOTDOSEF    32.7674953578  TOTDOSEFX   32.7674953578

 <CHRDNS>:  TOTNOS       8.9999972068  DQ          -0.0000027932
 <CHRDNS>:  TOTDOS      32.7674953578  TOTDOSX     32.7674953578


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000279 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.69817636


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.60 s      0.00
  p    1.7075   1.5373    0.0016  -0.0003   0.00016 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0053   0.0003  -0.00053 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0012   0.0002  -0.00013  0.00000   -0.00
 sum   3.9182   2.9787    0.0082   0.0000  -0.00050 -0.00001    -0.60 v+c   -0.60
 E_band         1.28517583 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.55 s      0.18
  p    2.7904   0.6737   -0.0068   0.0000   0.00009 -0.00001    -0.01 ns    -0.00
  d   16.2736   2.5999   -0.1568  -0.0019   0.00702 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0012   0.0002  -0.00011  0.00000   -0.00
 sum  19.6705   3.9028   -0.1627  -0.0018   0.00701 -0.00012    -0.59 v+c   -0.41
 E_band         2.20318820 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.46 s      1.43
  p    2.6292   0.7385   -0.0048  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6077   3.5896   -0.1232  -0.0144   0.00356  0.00021     0.11 cor    1.42
  f    0.3864   0.0636    0.0012   0.0002  -0.00011  0.00000   -0.00
 sum  21.8230   4.9964   -0.1270  -0.0147   0.00356  0.00021    -1.36 v+c    0.06
 E_band         2.85271574 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0005   0.00000  0.00000    -3.13 s      4.24
  p    2.5784   0.7775   -0.0034  -0.0007   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6007   4.6015    0.0865  -0.0412  -0.01276  0.00039     0.32 cor    4.23
  f    0.3718   0.0607    0.0011   0.0002  -0.00011  0.00000   -0.00
 sum  21.7511   6.0763    0.0842  -0.0422  -0.01275  0.00038    -2.82 v+c    1.41
 E_band         3.49322726 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0011   0.0001  -0.00000 -0.00000     0.46 s      0.01
  p    1.6597   1.5402    0.0025  -0.0000  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0034  -0.0004   0.00037 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum   4.2090   3.0034   -0.0007  -0.0005   0.00035  0.00000     0.47 v+c    0.48
 E_band         1.27274495 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0012  -0.0000  -0.00000  0.00000    -0.10 s      0.06
  p    2.4273   0.7100    0.0023  -0.0004  -0.00008  0.00001     0.01 ns    -0.00
  d   13.3560   2.5929    0.0821  -0.0004  -0.00363  0.00006     0.01 cor    0.06
  f    0.4032   0.0680   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  16.4205   3.9262    0.0848  -0.0011  -0.00366  0.00006    -0.07 v+c   -0.01
 E_band         2.17287817 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0012   0.0001  -0.00000 -0.00000     0.56 s     -0.81
  p    2.3117   0.7705    0.0022  -0.0002  -0.00009  0.00000     0.01 ns     0.00
  d   17.8281   3.5863    0.1261   0.0080  -0.00343 -0.00017    -0.07 cor   -0.80
  f    0.3869   0.0649   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  20.7607   5.0181    0.1287   0.0077  -0.00346 -0.00017     0.49 v+c   -0.31
 E_band         2.81793205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0011   0.0007  -0.00000 -0.00000     4.12 s     -6.90
  p    2.2892   0.8041    0.0010   0.0007  -0.00006 -0.00000    -0.01 ns     0.03
  d   21.0799   4.6066    0.0267   0.0671   0.02509 -0.00082    -0.59 cor   -6.87
  f    0.3716   0.0620   -0.0007  -0.0001   0.00006 -0.00000    0.00
 sum  23.9790   6.0987    0.0280   0.0684   0.02508 -0.00083     3.52 v+c   -3.35
 E_band         3.46718055 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7675   9.0000             0.0034           -0.00010
 E_band         4.88933282 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978660439403271     
 <SCF>:   QEL    21.902801942428567     
 <SCF>:   QEL    22.996360572993932     
 <SCF>:   QEL    24.076330170068850     
 <SCF>:   QEL    13.003447159209733     
 <SCF>:   QEL    21.926230763407105     
 <SCF>:   QEL    23.018119438133159     
 <SCF>:   QEL    24.098689233165270     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943351

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  3.4173D-05     B =  1.2999D-05
     rms-error for type  2:  V =  5.7981D-05     B =  1.1932D-05
     rms-error for type  3:  V =  1.7015D-05     B =  5.4012D-05
     rms-error for type  4:  V =  2.5865D-05     B =  2.1140D-04
     rms-error for type  5:  V =  3.8996D-05     B =  2.5945D-05
     rms-error for type  6:  V =  2.8684D-05     B =  4.5109D-05
     rms-error for type  7:  V =  2.3128D-05     B =  5.6847D-05
     rms-error for type  8:  V =  1.8779D-05     B =  2.6347D-04
     iter.  57     average:  V =  5.7981D-05     B =  2.6347D-04

     execution time for last iteration        11.057 sec


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


 *******************************************************************************
  57 ERR 0.580E-04 0.263E-03 EF  0.69818  0.00000 D  32.767 M   0.0034  -0.0001
     ETOT      -3090.29943351    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391697     2     2    core     -
          Al     1  13   2  s  1/2      -6.753901     2     4    core     -
          Al     1  13   2  p  1/2      -3.997026
          Al     1  13   2  p  3/2      -3.964696     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629368     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140398     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696201
          Ti     2  22   2  p  3/2     -31.273203     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376501     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692244
          Ti     2  22   3  p  3/2      -1.644108     6    18    core     -

          V      3  23   1  s  1/2    -392.037217     2     2    core     -
          V      3  23   2  s  1/2     -42.992680     2     4    core     -
          V      3  23   2  p  1/2     -36.117021
          V      3  23   2  p  3/2     -35.596730     6    10    core     -
          V      3  23   3  s  1/2      -3.938708     2    12    core     -
          V      3  23   3  p  1/2      -2.082302
          V      3  23   3  p  3/2      -2.020843     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207852     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052964     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741205
          Cr     4  24   2  p  3/2     -40.107611     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492223     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461805
          Cr     4  24   3  p  3/2      -2.385081     6    18    core     -

          Al     5  13   1  s  1/2    -109.404697     2     2    core     -
          Al     5  13   2  s  1/2      -6.763530     2     4    core     -
          Al     5  13   2  p  1/2      -4.006767
          Al     5  13   2  p  3/2      -3.974421     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642703     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154894     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710569
          Ti     6  22   2  p  3/2     -31.287577     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387488     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702322
          Ti     6  22   3  p  3/2      -1.654096     6    18    core     -

          V      7  23   1  s  1/2    -392.050083     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092554
          V      7  23   3  p  3/2      -2.031023     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216308     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060937     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749215
          Cr     8  24   2  p  3/2     -40.115617     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499249     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468482
          Cr     8  24   3  p  3/2      -2.391713     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170006      -345272.351    -0.997
   1   1s1/2  1/2  -1   2    -109.39169317       345272.355     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390501       -23340.198    -1.000
   1   2s1/2  1/2  -1   2      -6.75389745        23340.195     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470073        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469777        -1181.811    -0.333
   1   2p1/2 -1/2   1   5      -3.99702440        -6006.162     0.333
   1   2p3/2  1/2  -2   3      -3.96469481         1181.269     0.333
   1   2p1/2  1/2   1   3      -3.99702736         6006.704    -0.333
   1   2p3/2  3/2  -2   2      -3.96469186         3544.619     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    -355.62936768     -1761355.112    -0.992
   2   1s1/2  1/2  -1   1    -355.62936759      1761355.110     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14042082      -154129.456    -0.999
   2   2s1/2  1/2  -1   2     -38.14037574       154129.702     0.999
                                                      0.246    -0.000

   2   2p3/2 -3/2  -2  10     -31.27322056       -25846.308    -0.998
   2   2p3/2 -1/2  -2   4     -31.27320873        -8616.049    -0.333
   2   2p1/2 -1/2   1   5     -31.69619508       -45067.272     0.332
   2   2p3/2  1/2  -2   3     -31.27319689         8614.838     0.333
   2   2p1/2  1/2   1   3     -31.69620668        45068.441    -0.332
   2   2p3/2  3/2  -2   2     -31.27318506        25846.350     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37656519       -21229.515    -1.000
   2   3s1/2  1/2  -1   3      -3.37643708        21229.452     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.64417056        -2968.298    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412887         -991.600    -0.331
   2   3p1/2 -1/2   1   5      -1.69222343        -5188.214     0.331
   2   3p3/2  1/2  -2   3      -1.64408725          987.276     0.336
   2   3p1/2  1/2   1   3      -1.69226516         5192.556    -0.335
   2   3p3/2  3/2  -2   3      -1.64404570         2968.280     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.181
                                      (S)             0.182
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000064

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03721826     -2023733.361    -0.991
   3   1s1/2  1/2  -1   2    -392.03721652      2023733.407     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.99286286      -180156.951    -0.998
   3   2s1/2  1/2  -1   3     -42.99249655       180158.968     0.998
                                                      2.016    -0.000

   3   2p3/2 -3/2  -2   9     -35.59687369       -30275.906    -0.998
   3   2p3/2 -1/2  -2   3     -35.59677757       -10096.715    -0.332
   3   2p1/2 -1/2   1   5     -36.11697431       -53008.922     0.331
   3   2p3/2  1/2  -2   3     -35.59668149        10087.344     0.333
   3   2p1/2  1/2   1   3     -36.11706839        53017.947    -0.332
   3   2p3/2  3/2  -2   3     -35.59658544        30276.247     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93918336       -25393.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93823303        25393.340     1.000
                                                     -0.639     0.000

   3   3p3/2 -3/2  -2  14      -2.02130796        -3600.684    -1.000
   3   3p3/2 -1/2  -2   4      -2.02099508        -1215.841    -0.320
   3   3p1/2 -1/2   1   5      -2.08214941        -6308.752     0.319
   3   3p3/2  1/2  -2   3      -2.02068537         1185.239     0.347
   3   3p1/2  1/2   1   3      -2.08246007         6339.502    -0.346
   3   3p3/2  3/2  -2   3      -2.02037875         3600.533     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.416
                                      (S)             1.424
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000261

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785619     -2312160.023    -0.990
   4   1s1/2  1/2  -1   2    -430.20784767      2312160.232     0.990
                                                      0.209    -0.000

   4   2s1/2 -1/2  -1   7     -48.05360056      -209105.871    -0.998
   4   2s1/2  1/2  -1   3     -48.05232776       209112.948     0.998
                                                      7.077    -0.000

   4   2p3/2 -3/2  -2   9     -40.10810985       -35186.006    -0.998
   4   2p3/2 -1/2  -2   3     -40.10777692       -11744.389    -0.331
   4   2p1/2 -1/2   1   5     -40.74104290       -61868.307     0.330
   4   2p3/2  1/2  -2   3     -40.10744433        11713.418     0.334
   4   2p1/2  1/2   1   3     -40.74136814        61898.064    -0.333
   4   2p3/2  3/2  -2   3     -40.10711209        35187.201     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.49371901       -29943.997    -1.000
   4   3s1/2  1/2  -1   3      -4.49072765        29940.950     1.000
                                                     -3.047     0.000

   4   3p3/2 -3/2  -2  14      -2.38653558        -4285.458    -1.000
   4   3p3/2 -1/2  -2   4      -2.38554124        -1476.635    -0.299
   4   3p1/2 -1/2   1   5      -2.46134325        -7514.905     0.299
   4   3p3/2  1/2  -2   4      -2.38457243         1385.174     0.366
   4   3p1/2  1/2   1   4      -2.46231645         7607.052    -0.366
   4   3p3/2  3/2  -2   3      -2.38362728         4284.770     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.220
                                      (S)             4.239
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000332

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469566      -345274.335    -0.997
   5   1s1/2  1/2  -1   2    -109.40469862       345274.339     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352892       -23347.309    -1.000
   5   2s1/2  1/2  -1   2      -6.76353129        23347.315     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441991        -3546.322    -1.000
   5   2p3/2 -1/2  -2   4      -3.97442074        -1182.031    -0.333
   5   2p1/2 -1/2   1   5      -4.00676788        -6009.366     0.333
   5   2p3/2  1/2  -2   3      -3.97442158         1182.184     0.333
   5   2p1/2  1/2   1   3      -4.00676704         6009.212    -0.333
   5   2p3/2  3/2  -2   2      -3.97442241         3546.323     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    -355.64270445     -1761354.165    -0.992
   6   1s1/2  1/2  -1   2    -355.64270140      1761354.179     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489636      -154128.995    -0.999
   6   2s1/2  1/2  -1   2     -38.15489108       154129.010     0.999
                                                      0.014    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757980       -25846.025    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757797        -8615.436    -0.333
   6   2p1/2 -1/2   1   5     -31.71056814       -45067.221     0.332
   6   2p3/2  1/2  -2   3     -31.28757615         8615.248     0.333
   6   2p1/2  1/2   1   3     -31.71056997        45067.407    -0.332
   6   2p3/2  3/2  -2   2     -31.28757432        25846.027     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749846       -21248.798    -1.000
   6   3s1/2  1/2  -1   3      -3.38747835        21248.830     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410712        -2972.729    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409954         -991.305    -0.333
   6   3p1/2 -1/2   1   5      -1.70231866        -5197.587     0.333
   6   3p3/2  1/2  -2   3      -1.65409196          990.519     0.334
   6   3p1/2  1/2   1   3      -1.70232618         5198.360    -0.333
   6   3p3/2  3/2  -2   3      -1.65408439         2972.741     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000064

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008358     -2023733.532    -0.991
   7   1s1/2  1/2  -1   2    -392.05008188      2023733.514     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.00578561      -180158.628    -0.998
   7   2s1/2  1/2  -1   3     -43.00599903       180157.440     0.998
                                                     -1.188     0.000

   7   2p3/2 -3/2  -2   9     -35.60981546       -30276.104    -0.998
   7   2p3/2 -1/2  -2   3     -35.60987107       -10089.290    -0.333
   7   2p1/2 -1/2   1   5     -36.13021621       -53015.910     0.332
   7   2p3/2  1/2  -2   3     -35.60992670        10094.714     0.332
   7   2p1/2  1/2   1   3     -36.13016177        53010.690    -0.331
   7   2p3/2  3/2  -2   2     -35.60998234        30275.902     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.94931201       -25408.180    -1.000
   7   3s1/2  1/2  -1   3      -3.94986195        25408.581     1.000
                                                      0.401    -0.000

   7   3p3/2 -3/2  -2  14      -2.03075458        -3604.137    -1.000
   7   3p3/2 -1/2  -2   4      -2.03093218        -1192.685    -0.341
   7   3p1/2 -1/2   1   5      -2.09264473        -6339.307     0.341
   7   3p3/2  1/2  -2   3      -2.03111081         1210.330     0.325
   7   3p1/2  1/2   1   3      -2.09246549         6321.566    -0.325
   7   3p3/2  3/2  -2   3      -2.03129049         3604.235     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.801
                                      (S)            -0.805
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000120

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21630232     -2312161.781    -0.990
   8   1s1/2  1/2  -1   2    -430.21631272      2312161.441     0.990
                                                     -0.340     0.000

   8   2s1/2 -1/2  -1   7     -48.05989372      -209115.912    -0.998
   8   2s1/2  1/2  -1   3     -48.06198063       209104.289     0.998
                                                    -11.622     0.000

   8   2p3/2 -3/2  -2   9     -40.11480000       -35187.754    -0.998
   8   2p3/2 -1/2  -2   3     -40.11534400       -11703.649    -0.335
   8   2p1/2 -1/2   1   5     -40.74948247       -61907.798     0.334
   8   2p3/2  1/2  -2   3     -40.11588892        11754.391     0.330
   8   2p1/2  1/2   1   3     -40.74894961        61859.049    -0.329
   8   2p3/2  3/2  -2   3     -40.11643475        35185.791     0.998
                                                      0.030     0.000

   8   3s1/2 -1/2  -1  11      -4.49680244       -29947.762    -1.000
   8   3s1/2  1/2  -1   3      -4.50169613        29952.838     1.000
                                                      5.076    -0.000

   8   3p3/2 -3/2  -2  14      -2.38933555        -4286.618    -1.000
   8   3p3/2 -1/2  -2   4      -2.39085621        -1360.987    -0.387
   8   3p1/2 -1/2   1   5      -2.46934256        -7635.674     0.386
   8   3p3/2  1/2  -2   4      -2.39243850         1510.656     0.276
   8   3p1/2  1/2   1   4      -2.46775297         7484.857    -0.276
   8   3p3/2  3/2  -2   3      -2.39409054         4287.765     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.856
                                      (S)            -6.887
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000481


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318119527
                  INT       -0.0318119527     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000322585
                  INT       -0.0000322585     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008042
                  INT        0.0000008042     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337397750
                  INT       -0.0337397750     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000091422
                  INT       -0.0000091422     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000251468
                  INT       -0.0000251468     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106564585
                  INT       -0.0106564585     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008481397
                  INT       -0.0008481397     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000212855
                  INT        0.0000212855     RAT   1.0000000000
 IT   4  charge   DNS        0.0087888676
                  INT        0.0087888676     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013867051
                  INT       -0.0013867051     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000042997
                  INT        0.0000042997     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662165
                  INT       -0.0323662165     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000266735
                  INT       -0.0000266735     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001074
                  INT       -0.0000001074     RAT   1.0000000002
 IT   6  charge   DNS       -0.0455669898
                  INT       -0.0455669898     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001876029
                  INT       -0.0001876029     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000093588
                  INT        0.0000093588     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332355722
                  INT       -0.0332355722     RAT   1.0000000000
 IT   7  spin     DNS        0.0002411614
                  INT        0.0002411614     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000211912
                  INT       -0.0000211912     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135074580
                  INT       -0.0135074580     RAT   1.0000000000
 IT   8  spin     DNS        0.0018949057
                  INT        0.0018949057     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000639873
                  INT       -0.0000639873     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999976551
 <SCF>:     TOTDOSEF    32.7674839748  TOTDOSEFX   32.7674839748

 <CHRDNS>:  TOTNOS       8.9999976551  DQ          -0.0000023449
 <CHRDNS>:  TOTDOS      32.7674839748  TOTDOSX     32.7674839748


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000234 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69817643


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.60 s      0.00
  p    1.7075   1.5373    0.0016  -0.0003   0.00016 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0053   0.0003  -0.00053 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0012   0.0002  -0.00013  0.00000   -0.00
 sum   3.9182   2.9787    0.0082   0.0001  -0.00050 -0.00001    -0.60 v+c   -0.60
 E_band         1.28517606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.55 s      0.18
  p    2.7904   0.6737   -0.0068   0.0000   0.00009 -0.00001    -0.01 ns    -0.00
  d   16.2736   2.5999   -0.1566  -0.0019   0.00702 -0.00012    -0.02 cor    0.18
  f    0.4018   0.0668    0.0012   0.0002  -0.00011  0.00000   -0.00
 sum  19.6705   3.9028   -0.1625  -0.0018   0.00700 -0.00012    -0.59 v+c   -0.41
 E_band         2.20318856 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.45 s      1.42
  p    2.6292   0.7385   -0.0048  -0.0003   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.6077   3.5896   -0.1231  -0.0144   0.00355  0.00021     0.11 cor    1.42
  f    0.3864   0.0636    0.0012   0.0002  -0.00011  0.00000   -0.00
 sum  21.8230   4.9964   -0.1269  -0.0147   0.00356  0.00021    -1.35 v+c    0.06
 E_band         2.85271611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0005   0.00000  0.00000    -3.13 s      4.24
  p    2.5784   0.7775   -0.0034  -0.0007   0.00012 -0.00001     0.00 ns    -0.02
  d   18.6007   4.6015    0.0864  -0.0411  -0.01274  0.00039     0.32 cor    4.22
  f    0.3718   0.0607    0.0011   0.0002  -0.00011  0.00000   -0.00
 sum  21.7511   6.0763    0.0840  -0.0422  -0.01274  0.00038    -2.81 v+c    1.41
 E_band         3.49322784 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0011   0.0001  -0.00000 -0.00000     0.46 s      0.01
  p    1.6597   1.5402    0.0025  -0.0000  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0034  -0.0004   0.00037 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum   4.2090   3.0034   -0.0007  -0.0005   0.00035  0.00000     0.47 v+c    0.48
 E_band         1.27274505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0012  -0.0000  -0.00000  0.00000    -0.10 s      0.06
  p    2.4273   0.7100    0.0023  -0.0004  -0.00008  0.00001     0.01 ns    -0.00
  d   13.3560   2.5929    0.0820  -0.0004  -0.00363  0.00006     0.01 cor    0.06
  f    0.4032   0.0680   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  16.4205   3.9262    0.0847  -0.0010  -0.00365  0.00006    -0.07 v+c   -0.01
 E_band         2.17287815 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0012   0.0001  -0.00000 -0.00000     0.56 s     -0.80
  p    2.3117   0.7705    0.0022  -0.0002  -0.00009  0.00000     0.01 ns     0.00
  d   17.8281   3.5863    0.1259   0.0080  -0.00343 -0.00017    -0.07 cor   -0.80
  f    0.3869   0.0649   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  20.7607   5.0181    0.1285   0.0077  -0.00346 -0.00017     0.49 v+c   -0.31
 E_band         2.81793213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0011   0.0007  -0.00000 -0.00000     4.11 s     -6.89
  p    2.2892   0.8041    0.0010   0.0007  -0.00006 -0.00000    -0.01 ns     0.03
  d   21.0799   4.6066    0.0267   0.0670   0.02505 -0.00082    -0.59 cor   -6.86
  f    0.3716   0.0620   -0.0007  -0.0001   0.00006 -0.00000    0.00
 sum  23.9790   6.0987    0.0280   0.0683   0.02505 -0.00082     3.51 v+c   -3.35
 E_band         3.46718104 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7675   9.0000             0.0034           -0.00009
 E_band         4.88933334 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978660597444797     
 <SCF>:   QEL    21.902802069959161     
 <SCF>:   QEL    22.996360737899362     
 <SCF>:   QEL    24.076330584207870     
 <SCF>:   QEL    13.003446762865380     
 <SCF>:   QEL    21.926230335709715     
 <SCF>:   QEL    23.018119230006935     
 <SCF>:   QEL    24.098689398533427     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943351

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  3.3803D-05     B =  1.2827D-05
     rms-error for type  2:  V =  5.5362D-05     B =  1.1801D-05
     rms-error for type  3:  V =  1.6484D-05     B =  5.4291D-05
     rms-error for type  4:  V =  2.3024D-05     B =  2.1023D-04
     rms-error for type  5:  V =  3.6507D-05     B =  2.5756D-05
     rms-error for type  6:  V =  2.5237D-05     B =  4.4825D-05
     rms-error for type  7:  V =  2.2787D-05     B =  5.6746D-05
     rms-error for type  8:  V =  1.5002D-05     B =  2.6383D-04
     iter.  58     average:  V =  5.5362D-05     B =  2.6383D-04

     execution time for last iteration        11.050 sec


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


 *******************************************************************************
  58 ERR 0.554E-04 0.264E-03 EF  0.69818  0.00000 D  32.767 M   0.0034  -0.0001
     ETOT      -3090.29943351    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753902     2     4    core     -
          Al     1  13   2  p  1/2      -3.997027
          Al     1  13   2  p  3/2      -3.964697     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629370     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140399     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696202
          Ti     2  22   2  p  3/2     -31.273204     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644108     6    18    core     -

          V      3  23   1  s  1/2    -392.037213     2     2    core     -
          V      3  23   2  s  1/2     -42.992676     2     4    core     -
          V      3  23   2  p  1/2     -36.117018
          V      3  23   2  p  3/2     -35.596726     6    10    core     -
          V      3  23   3  s  1/2      -3.938708     2    12    core     -
          V      3  23   3  p  1/2      -2.082301
          V      3  23   3  p  3/2      -2.020843     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207842     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052957     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741198
          Cr     4  24   2  p  3/2     -40.107603     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492223     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461805
          Cr     4  24   3  p  3/2      -2.385081     6    18    core     -

          Al     5  13   1  s  1/2    -109.404691     2     2    core     -
          Al     5  13   2  s  1/2      -6.763528     2     4    core     -
          Al     5  13   2  p  1/2      -4.006765
          Al     5  13   2  p  3/2      -3.974419     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642700     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154892     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710567
          Ti     6  22   2  p  3/2     -31.287575     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387488     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702322
          Ti     6  22   3  p  3/2      -1.654095     6    18    core     -

          V      7  23   1  s  1/2    -392.050075     2     2    core     -
          V      7  23   2  s  1/2     -43.005887     2     4    core     -
          V      7  23   2  p  1/2     -36.130184
          V      7  23   2  p  3/2     -35.609893     6    10    core     -
          V      7  23   3  s  1/2      -3.949586     2    12    core     -
          V      7  23   3  p  1/2      -2.092553
          V      7  23   3  p  3/2      -2.031022     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216298     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060931     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749208
          Cr     8  24   2  p  3/2     -40.115611     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499250     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468482
          Cr     8  24   3  p  3/2      -2.391713     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169751      -345272.345    -0.997
   1   1s1/2  1/2  -1   2    -109.39169078       345272.348     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390575       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75389837        23340.196     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470146        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469857        -1181.804    -0.333
   1   2p1/2 -1/2   1   5      -3.99702528        -6006.168     0.333
   1   2p3/2  1/2  -2   3      -3.96469569         1181.275     0.333
   1   2p1/2  1/2   1   3      -3.99702816         6006.697    -0.333
   1   2p3/2  3/2  -2   2      -3.96469280         3544.619     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    -355.62936968     -1761355.112    -0.992
   2   1s1/2  1/2  -1   1    -355.62936959      1761355.111     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14042153      -154129.458    -0.999
   2   2s1/2  1/2  -1   2     -38.14037712       154129.701     0.999
                                                      0.242    -0.000

   2   2p3/2 -3/2  -2  10     -31.27322145       -25846.309    -0.998
   2   2p3/2 -1/2  -2   4     -31.27320979        -8616.040    -0.333
   2   2p1/2 -1/2   1   5     -31.69619633       -45067.282     0.332
   2   2p3/2  1/2  -2   3     -31.27319813         8614.847     0.333
   2   2p1/2  1/2   1   3     -31.69620775        45068.433    -0.332
   2   2p3/2  3/2  -2   2     -31.27318647        25846.350     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37656469       -21229.518    -1.000
   2   3s1/2  1/2  -1   3      -3.37643846        21229.457     1.000
                                                     -0.061     0.000

   2   3p3/2 -3/2  -2  14      -1.64416997        -2968.299    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412889         -991.569    -0.331
   2   3p1/2 -1/2   1   5      -1.69222407        -5188.248     0.331
   2   3p3/2  1/2  -2   3      -1.64408787          987.307     0.336
   2   3p1/2  1/2   1   3      -1.69226519         5192.526    -0.335
   2   3p3/2  3/2  -2   3      -1.64404693         2968.281     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.178
                                      (S)             0.179
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000064

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03721417     -2023733.360    -0.991
   3   1s1/2  1/2  -1   2    -392.03721245      2023733.405     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.99285561      -180156.968    -0.998
   3   2s1/2  1/2  -1   3     -42.99249694       180158.942     0.998
                                                      1.974    -0.000

   3   2p3/2 -3/2  -2   9     -35.59686715       -30275.909    -0.998
   3   2p3/2 -1/2  -2   3     -35.59677303       -10096.617    -0.332
   3   2p1/2 -1/2   1   5     -36.11697173       -53009.015     0.331
   3   2p3/2  1/2  -2   3     -35.59667895        10087.441     0.333
   3   2p1/2  1/2   1   3     -36.11706386        53017.852    -0.332
   3   2p3/2  3/2  -2   3     -35.59658490        30276.243     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93917307       -25393.968    -1.000
   3   3s1/2  1/2  -1   3      -3.93824259        25393.342     1.000
                                                     -0.625     0.000

   3   3p3/2 -3/2  -2  14      -2.02129798        -3600.682    -1.000
   3   3p3/2 -1/2  -2   4      -2.02099169        -1215.507    -0.320
   3   3p1/2 -1/2   1   5      -2.08215223        -6309.086     0.320
   3   3p3/2  1/2  -2   3      -2.02068845         1185.545     0.346
   3   3p1/2  1/2   1   3      -2.08245640         6339.193    -0.346
   3   3p3/2  3/2  -2   3      -2.02038817         3600.534     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.387
                                      (S)             1.394
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000255

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20784644     -2312160.024    -0.990
   4   1s1/2  1/2  -1   2    -430.20783810      2312160.229     0.990
                                                      0.204    -0.000

   4   2s1/2 -1/2  -1   7     -48.05357879      -209105.940    -0.998
   4   2s1/2  1/2  -1   3     -48.05233526       209112.854     0.998
                                                      6.914    -0.000

   4   2p3/2 -3/2  -2   9     -40.10809078       -35186.017    -0.998
   4   2p3/2 -1/2  -2   3     -40.10776551       -11744.030    -0.331
   4   2p1/2 -1/2   1   5     -40.74103898       -61868.647     0.330
   4   2p3/2  1/2  -2   3     -40.10744057        11713.772     0.334
   4   2p1/2  1/2   1   3     -40.74135675        61897.720    -0.333
   4   2p3/2  3/2  -2   3     -40.10711596        35187.185     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.49368402       -29943.956    -1.000
   4   3s1/2  1/2  -1   3      -4.49076177        29940.976     1.000
                                                     -2.981     0.000

   4   3p3/2 -3/2  -2  14      -2.38650159        -4285.449    -1.000
   4   3p3/2 -1/2  -2   4      -2.38553084        -1475.459    -0.300
   4   3p1/2 -1/2   1   5      -2.46135302        -7516.085     0.299
   4   3p3/2  1/2  -2   4      -2.38458442         1386.117     0.366
   4   3p1/2  1/2   1   4      -2.46230373         7606.098    -0.365
   4   3p3/2  3/2  -2   3      -2.38366060         4284.776     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.120
                                      (S)             4.138
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000324

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468917      -345274.327    -0.997
   5   1s1/2  1/2  -1   2    -109.40469210       345274.332     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352678       -23347.309    -1.000
   5   2s1/2  1/2  -1   2      -6.76352912        23347.315     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441772        -3546.321    -1.000
   5   2p3/2 -1/2  -2   4      -3.97441855        -1182.032    -0.333
   5   2p1/2 -1/2   1   5      -4.00676567        -6009.364     0.333
   5   2p3/2  1/2  -2   3      -3.97441937         1182.183     0.333
   5   2p1/2  1/2   1   3      -4.00676484         6009.212    -0.333
   5   2p3/2  3/2  -2   2      -3.97442020         3546.322     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    -355.64270106     -1761354.163    -0.992
   6   1s1/2  1/2  -1   2    -355.64269806      1761354.177     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489447      -154128.991    -0.999
   6   2s1/2  1/2  -1   2     -38.15488908       154129.006     0.999
                                                      0.015    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757773       -25846.024    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757588        -8615.437    -0.333
   6   2p1/2 -1/2   1   5     -31.71056601       -45067.219     0.332
   6   2p3/2  1/2  -2   3     -31.28757403         8615.247     0.333
   6   2p1/2  1/2   1   3     -31.71056785        45067.407    -0.332
   6   2p3/2  3/2  -2   2     -31.28757218        25846.026     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749824       -21248.798    -1.000
   6   3s1/2  1/2  -1   3      -3.38747788        21248.830     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410687        -2972.729    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409922         -991.308    -0.333
   6   3p1/2 -1/2   1   5      -1.70231828        -5197.584     0.333
   6   3p3/2  1/2  -2   3      -1.65409158          990.516     0.334
   6   3p1/2  1/2   1   3      -1.70232586         5198.364    -0.334
   6   3p3/2  3/2  -2   3      -1.65408393         2972.741     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05007622     -2023733.529    -0.991
   7   1s1/2  1/2  -1   2    -392.05007453      2023733.511     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.00578086      -180158.618    -0.998
   7   2s1/2  1/2  -1   3     -43.00599356       180157.434     0.998
                                                     -1.184     0.000

   7   2p3/2 -3/2  -2   9     -35.60981033       -30276.102    -0.998
   7   2p3/2 -1/2  -2   3     -35.60986576       -10089.299    -0.333
   7   2p1/2 -1/2   1   5     -36.13021069       -53015.899     0.332
   7   2p3/2  1/2  -2   3     -35.60992120        10094.705     0.332
   7   2p1/2  1/2   1   3     -36.13015643        53010.696    -0.331
   7   2p3/2  3/2  -2   2     -35.60997665        30275.901     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.94931221       -25408.175    -1.000
   7   3s1/2  1/2  -1   3      -3.94986037        25408.575     1.000
                                                      0.400    -0.000

   7   3p3/2 -3/2  -2  14      -2.03075488        -3604.136    -1.000
   7   3p3/2 -1/2  -2   4      -2.03093191        -1192.712    -0.341
   7   3p1/2 -1/2   1   5      -2.09264385        -6339.277     0.341
   7   3p3/2  1/2  -2   3      -2.03110997         1210.300     0.325
   7   3p1/2  1/2   1   3      -2.09246518         6321.593    -0.325
   7   3p3/2  3/2  -2   3      -2.03128907         3604.233     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.798
                                      (S)            -0.802
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000120

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21629294     -2312161.775    -0.990
   8   1s1/2  1/2  -1   2    -430.21630311      2312161.443     0.990
                                                     -0.333     0.000

   8   2s1/2 -1/2  -1   7     -48.05990928      -209115.777    -0.998
   8   2s1/2  1/2  -1   3     -48.06195270       209104.397     0.998
                                                    -11.380     0.000

   8   2p3/2 -3/2  -2   9     -40.11481031       -35187.731    -0.998
   8   2p3/2 -1/2  -2   3     -40.11534299       -11704.173    -0.335
   8   2p1/2 -1/2   1   5     -40.74947010       -61907.290     0.334
   8   2p3/2  1/2  -2   3     -40.11587655        11753.858     0.330
   8   2p1/2  1/2   1   3     -40.74894835        61859.556    -0.329
   8   2p3/2  3/2  -2   3     -40.11641098        35185.809     0.998
                                                      0.029     0.000

   8   3s1/2 -1/2  -1  11      -4.49685351       -29947.813    -1.000
   8   3s1/2  1/2  -1   3      -4.50164552        29952.779     1.000
                                                      4.966    -0.000

   8   3p3/2 -3/2  -2  14      -2.38938514        -4286.629    -1.000
   8   3p3/2 -1/2  -2   4      -2.39087552        -1362.268    -0.386
   8   3p1/2 -1/2   1   5      -2.46932365        -7634.379     0.385
   8   3p3/2  1/2  -2   4      -2.39242508         1508.821     0.278
   8   3p1/2  1/2   1   4      -2.46776694         7486.703    -0.277
   8   3p3/2  3/2  -2   3      -2.39404145         4287.752     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.717
                                      (S)            -6.746
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000472


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318119987
                  INT       -0.0318119987     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000317440
                  INT       -0.0000317440     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007934
                  INT        0.0000007934     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337393539
                  INT       -0.0337393539     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000086299
                  INT       -0.0000086299     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000246973
                  INT       -0.0000246973     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106563905
                  INT       -0.0106563905     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008306291
                  INT       -0.0008306291     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000207832
                  INT        0.0000207832     RAT   1.0000000000
 IT   4  charge   DNS        0.0087892957
                  INT        0.0087892957     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013576854
                  INT       -0.0013576854     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000042161
                  INT        0.0000042161     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662025
                  INT       -0.0323662025     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000261829
                  INT       -0.0000261829     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001056
                  INT       -0.0000001056     RAT   0.9999999995
 IT   6  charge   DNS       -0.0455669238
                  INT       -0.0455669238     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001843759
                  INT       -0.0001843759     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000091416
                  INT        0.0000091416     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332356775
                  INT       -0.0332356775     RAT   1.0000000000
 IT   7  spin     DNS        0.0002369709
                  INT        0.0002369709     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000208951
                  INT       -0.0000208951     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135077827
                  INT       -0.0135077827     RAT   1.0000000000
 IT   8  spin     DNS        0.0018540664
                  INT        0.0018540664     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000626922
                  INT       -0.0000626922     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999979105
 <SCF>:     TOTDOSEF    32.7674865459  TOTDOSEFX   32.7674865459

 <CHRDNS>:  TOTNOS       8.9999979105  DQ          -0.0000020895
 <CHRDNS>:  TOTDOS      32.7674865459  TOTDOSX     32.7674865459


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000209 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.69817649


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.59 s      0.00
  p    1.7074   1.5373    0.0015  -0.0003   0.00016 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0052   0.0003  -0.00052 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0012   0.0002  -0.00012  0.00000   -0.00
 sum   3.9182   2.9787    0.0080   0.0000  -0.00049 -0.00001    -0.59 v+c   -0.59
 E_band         1.28517672 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.55 s      0.18
  p    2.7904   0.6737   -0.0067   0.0000   0.00009 -0.00001    -0.01 ns    -0.00
  d   16.2736   2.5999   -0.1535  -0.0019   0.00687 -0.00011    -0.02 cor    0.18
  f    0.4018   0.0668    0.0012   0.0002  -0.00011  0.00000   -0.00
 sum  19.6704   3.9028   -0.1593  -0.0017   0.00685 -0.00012    -0.58 v+c   -0.40
 E_band         2.20318921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0003   0.00000  0.00000    -1.43 s      1.39
  p    2.6292   0.7385   -0.0048  -0.0003   0.00011 -0.00001    -0.01 ns    -0.01
  d   18.6076   3.5896   -0.1207  -0.0141   0.00349  0.00021     0.11 cor    1.39
  f    0.3864   0.0636    0.0012   0.0002  -0.00011  0.00000   -0.00
 sum  21.8230   4.9964   -0.1245  -0.0144   0.00349  0.00020    -1.33 v+c    0.06
 E_band         2.85271631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0005   0.00000  0.00000    -3.06 s      4.14
  p    2.5783   0.7775   -0.0034  -0.0007   0.00011 -0.00001     0.00 ns    -0.02
  d   18.6007   4.6015    0.0841  -0.0402  -0.01244  0.00038     0.31 cor    4.12
  f    0.3718   0.0607    0.0011   0.0002  -0.00011  0.00000   -0.00
 sum  21.7511   6.0763    0.0816  -0.0412  -0.01243  0.00038    -2.75 v+c    1.37
 E_band         3.49322990 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0011   0.0001  -0.00000 -0.00000     0.45 s      0.01
  p    1.6597   1.5402    0.0024  -0.0000  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9489   0.3576   -0.0033  -0.0004   0.00036 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum   4.2090   3.0034   -0.0008  -0.0005   0.00034  0.00000     0.46 v+c    0.47
 E_band         1.27274439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0012  -0.0000  -0.00000  0.00000    -0.10 s      0.06
  p    2.4273   0.7100    0.0022  -0.0004  -0.00008  0.00001     0.01 ns    -0.00
  d   13.3559   2.5929    0.0801  -0.0004  -0.00355  0.00006     0.01 cor    0.06
  f    0.4032   0.0680   -0.0008  -0.0002   0.00006 -0.00000    0.00
 sum  16.4204   3.9262    0.0827  -0.0010  -0.00357  0.00006    -0.07 v+c   -0.01
 E_band         2.17287652 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0012   0.0001  -0.00000 -0.00000     0.55 s     -0.80
  p    2.3117   0.7705    0.0021  -0.0002  -0.00008  0.00000     0.01 ns     0.00
  d   17.8280   3.5863    0.1233   0.0079  -0.00334 -0.00017    -0.07 cor   -0.80
  f    0.3869   0.0649   -0.0008  -0.0002   0.00006 -0.00000    0.00
 sum  20.7606   5.0181    0.1258   0.0077  -0.00336 -0.00016     0.49 v+c   -0.31
 E_band         2.81793159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0011   0.0007  -0.00000 -0.00000     4.03 s     -6.75
  p    2.2892   0.8041    0.0009   0.0007  -0.00006 -0.00000    -0.01 ns     0.03
  d   21.0802   4.6066    0.0261   0.0656   0.02453 -0.00080    -0.58 cor   -6.72
  f    0.3716   0.0620   -0.0007  -0.0001   0.00006 -0.00000    0.00
 sum  23.9793   6.0987    0.0273   0.0668   0.02453 -0.00081     3.44 v+c   -3.28
 E_band         3.46718492 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7675   9.0000             0.0034           -0.00009
 E_band         4.88933439 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978662736174327     
 <SCF>:   QEL    21.902801563722221     
 <SCF>:   QEL    22.996360681288792     
 <SCF>:   QEL    24.076331920261673     
 <SCF>:   QEL    13.003443525165794     
 <SCF>:   QEL    21.926227031511242     
 <SCF>:   QEL    23.018119094991494     
 <SCF>:   QEL    24.098692076141248     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943354

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  1.7999D-05     B =  1.1528D-05
     rms-error for type  2:  V =  2.2098D-05     B =  1.0948D-05
     rms-error for type  3:  V =  8.3272D-06     B =  5.2890D-05
     rms-error for type  4:  V =  1.7097D-05     B =  1.9246D-04
     rms-error for type  5:  V =  2.5521D-05     B =  2.4067D-05
     rms-error for type  6:  V =  1.3964D-05     B =  4.6294D-05
     rms-error for type  7:  V =  8.2258D-06     B =  6.6615D-05
     rms-error for type  8:  V =  2.6784D-05     B =  2.6782D-04
     iter.  59     average:  V =  2.6784D-05     B =  2.6782D-04

     execution time for last iteration        11.052 sec


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


 *******************************************************************************
  59 ERR 0.268E-04 0.268E-03 EF  0.69818  0.00000 D  32.767 M   0.0034  -0.0001
     ETOT      -3090.29943354    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391692     2     2    core     -
          Al     1  13   2  s  1/2      -6.753903     2     4    core     -
          Al     1  13   2  p  1/2      -3.997028
          Al     1  13   2  p  3/2      -3.964698     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629365     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140397     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696200
          Ti     2  22   2  p  3/2     -31.273202     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037207     2     2    core     -
          V      3  23   2  s  1/2     -42.992673     2     4    core     -
          V      3  23   2  p  1/2     -36.117014
          V      3  23   2  p  3/2     -35.596723     6    10    core     -
          V      3  23   3  s  1/2      -3.938708     2    12    core     -
          V      3  23   3  p  1/2      -2.082302
          V      3  23   3  p  3/2      -2.020844     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207828     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052950     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741190
          Cr     4  24   2  p  3/2     -40.107596     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492223     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461805
          Cr     4  24   3  p  3/2      -2.385082     6    18    core     -

          Al     5  13   1  s  1/2    -109.404687     2     2    core     -
          Al     5  13   2  s  1/2      -6.763528     2     4    core     -
          Al     5  13   2  p  1/2      -4.006765
          Al     5  13   2  p  3/2      -3.974419     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642693     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154890     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710564
          Ti     6  22   2  p  3/2     -31.287572     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387489     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702323
          Ti     6  22   3  p  3/2      -1.654096     6    18    core     -

          V      7  23   1  s  1/2    -392.050068     2     2    core     -
          V      7  23   2  s  1/2     -43.005884     2     4    core     -
          V      7  23   2  p  1/2     -36.130179
          V      7  23   2  p  3/2     -35.609889     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092554
          V      7  23   3  p  3/2      -2.031022     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216284     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060925     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749201
          Cr     8  24   2  p  3/2     -40.115603     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499250     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468483
          Cr     8  24   3  p  3/2      -2.391714     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169517      -345272.339    -0.997
   1   1s1/2  1/2  -1   2    -109.39168855       345272.342     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390675       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75389948        23340.197     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470242        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469958        -1181.800    -0.333
   1   2p1/2 -1/2   1   5      -3.99702633        -6006.172     0.333
   1   2p3/2  1/2  -2   3      -3.96469674         1181.279     0.333
   1   2p1/2  1/2   1   3      -3.99702917         6006.692    -0.333
   1   2p3/2  3/2  -2   2      -3.96469391         3544.619     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    -355.62936469     -1761355.108    -0.992
   2   1s1/2  1/2  -1   1    -355.62936459      1761355.106     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14041942      -154129.453    -0.999
   2   2s1/2  1/2  -1   2     -38.14037545       154129.692     0.999
                                                      0.240    -0.000

   2   2p3/2 -3/2  -2  10     -31.27321904       -25846.308    -0.998
   2   2p3/2 -1/2  -2   4     -31.27320749        -8616.034    -0.333
   2   2p1/2 -1/2   1   5     -31.69619412       -45067.285     0.332
   2   2p3/2  1/2  -2   3     -31.27319595         8614.852     0.333
   2   2p1/2  1/2   1   3     -31.69620543        45068.425    -0.332
   2   2p3/2  3/2  -2   2     -31.27318440        25846.349     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37656465       -21229.518    -1.000
   2   3s1/2  1/2  -1   3      -3.37643962        21229.457     1.000
                                                     -0.060     0.000

   2   3p3/2 -3/2  -2  14      -1.64416992        -2968.299    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412923         -991.548    -0.331
   2   3p1/2 -1/2   1   5      -1.69222479        -5188.268     0.331
   2   3p3/2  1/2  -2   3      -1.64408860          987.327     0.335
   2   3p1/2  1/2   1   3      -1.69226553         5192.506    -0.335
   2   3p3/2  3/2  -2   3      -1.64404804         2968.282     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000063

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03720778     -2023733.356    -0.991
   3   1s1/2  1/2  -1   2    -392.03720608      2023733.400     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.99284997      -180156.973    -0.998
   3   2s1/2  1/2  -1   3     -42.99249642       180158.919     0.998
                                                      1.946    -0.000

   3   2p3/2 -3/2  -2   9     -35.59686166       -30275.909    -0.998
   3   2p3/2 -1/2  -2   3     -35.59676889       -10096.551    -0.332
   3   2p1/2 -1/2   1   5     -36.11696888       -53009.075     0.331
   3   2p3/2  1/2  -2   3     -35.59667614        10087.506     0.333
   3   2p1/2  1/2   1   3     -36.11705969        53017.786    -0.332
   3   2p3/2  3/2  -2   3     -35.59658343        30276.239     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93916694       -25393.961    -1.000
   3   3s1/2  1/2  -1   3      -3.93824973        25393.344     1.000
                                                     -0.617     0.000

   3   3p3/2 -3/2  -2  14      -2.02129200        -3600.680    -1.000
   3   3p3/2 -1/2  -2   4      -2.02099013        -1215.284    -0.320
   3   3p1/2 -1/2   1   5      -2.08215482        -6309.309     0.320
   3   3p3/2  1/2  -2   3      -2.02069121         1185.749     0.346
   3   3p1/2  1/2   1   3      -2.08245465         6338.987    -0.346
   3   3p3/2  3/2  -2   3      -2.02039517         3600.534     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.367
                                      (S)             1.374
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000252

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20783259     -2312160.018    -0.990
   4   1s1/2  1/2  -1   2    -430.20782437      2312160.219     0.990
                                                      0.201    -0.000

   4   2s1/2 -1/2  -1   7     -48.05356228      -209105.974    -0.998
   4   2s1/2  1/2  -1   3     -48.05233805       209112.781     0.998
                                                      6.807    -0.000

   4   2p3/2 -3/2  -2   9     -40.10807542       -35186.022    -0.998
   4   2p3/2 -1/2  -2   3     -40.10775521       -11743.793    -0.331
   4   2p1/2 -1/2   1   5     -40.74103357       -61868.867     0.330
   4   2p3/2  1/2  -2   3     -40.10743532        11714.005     0.334
   4   2p1/2  1/2   1   3     -40.74134640        61897.489    -0.333
   4   2p3/2  3/2  -2   3     -40.10711574        35187.172     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49366168       -29943.930    -1.000
   4   3s1/2  1/2  -1   3      -4.49078504        29940.993     1.000
                                                     -2.937     0.000

   4   3p3/2 -3/2  -2  14      -2.38647984        -4285.443    -1.000
   4   3p3/2 -1/2  -2   4      -2.38552464        -1474.684    -0.300
   4   3p1/2 -1/2   1   5      -2.46136015        -7516.862     0.300
   4   3p3/2  1/2  -2   4      -2.38459300         1386.742     0.365
   4   3p1/2  1/2   1   4      -2.46229602         7605.467    -0.365
   4   3p3/2  3/2  -2   3      -2.38368328         4284.780     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.053
                                      (S)             4.072
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000319

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468586      -345274.322    -0.997
   5   1s1/2  1/2  -1   2    -109.40468876       345274.326     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352672       -23347.310    -1.000
   5   2s1/2  1/2  -1   2      -6.76352904        23347.315     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441765        -3546.321    -1.000
   5   2p3/2 -1/2  -2   4      -3.97441847        -1182.032    -0.333
   5   2p1/2 -1/2   1   5      -4.00676558        -6009.364     0.333
   5   2p3/2  1/2  -2   3      -3.97441929         1182.183     0.333
   5   2p1/2  1/2   1   3      -4.00676476         6009.212    -0.333
   5   2p3/2  3/2  -2   2      -3.97442011         3546.322     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    -355.64269492     -1761354.157    -0.992
   6   1s1/2  1/2  -1   2    -355.64269195      1761354.171     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489243      -154128.982    -0.999
   6   2s1/2  1/2  -1   2     -38.15488691       154128.998     0.999
                                                      0.016    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757522       -25846.022    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757334        -8615.437    -0.333
   6   2p1/2 -1/2   1   5     -31.71056342       -45067.214     0.332
   6   2p3/2  1/2  -2   3     -31.28757147         8615.245     0.333
   6   2p1/2  1/2   1   3     -31.71056529        45067.405    -0.332
   6   2p3/2  3/2  -2   2     -31.28756959        25846.025     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749895       -21248.799    -1.000
   6   3s1/2  1/2  -1   3      -3.38747828        21248.830     1.000
                                                      0.031    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410753        -2972.729    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409979         -991.313    -0.333
   6   3p1/2 -1/2   1   5      -1.70231875        -5197.579     0.333
   6   3p3/2  1/2  -2   3      -1.65409205          990.511     0.334
   6   3p1/2  1/2   1   3      -1.70232643         5198.369    -0.334
   6   3p3/2  3/2  -2   3      -1.65408431         2972.741     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05006855     -2023733.523    -0.991
   7   1s1/2  1/2  -1   2    -392.05006686      2023733.505     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.00577745      -180158.607    -0.998
   7   2s1/2  1/2  -1   3     -43.00598993       180157.424     0.998
                                                     -1.183     0.000

   7   2p3/2 -3/2  -2   9     -35.60980640       -30276.100    -0.998
   7   2p3/2 -1/2  -2   3     -35.60986177       -10089.301    -0.333
   7   2p1/2 -1/2   1   5     -36.13020660       -53015.892     0.332
   7   2p3/2  1/2  -2   3     -35.60991716        10094.701     0.332
   7   2p1/2  1/2   1   3     -36.13015240        53010.695    -0.331
   7   2p3/2  3/2  -2   2     -35.60997255        30275.899     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.94931283       -25408.173    -1.000
   7   3s1/2  1/2  -1   3      -3.94986049        25408.572     1.000
                                                      0.399    -0.000

   7   3p3/2 -3/2  -2  14      -2.03075550        -3604.135    -1.000
   7   3p3/2 -1/2  -2   4      -2.03093237        -1192.719    -0.341
   7   3p1/2 -1/2   1   5      -2.09264414        -6339.269     0.341
   7   3p3/2  1/2  -2   3      -2.03111027         1210.292     0.325
   7   3p1/2  1/2   1   3      -2.09246563         6321.600    -0.325
   7   3p3/2  3/2  -2   3      -2.03128921         3604.233     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.798
                                      (S)            -0.802
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000120

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21627886     -2312161.763    -0.990
   8   1s1/2  1/2  -1   2    -430.21628888      2312161.436     0.990
                                                     -0.328     0.000

   8   2s1/2 -1/2  -1   7     -48.05991706      -209115.677    -0.998
   8   2s1/2  1/2  -1   3     -48.06193201       209104.455     0.998
                                                    -11.221     0.000

   8   2p3/2 -3/2  -2   9     -40.11481399       -35187.713    -0.998
   8   2p3/2 -1/2  -2   3     -40.11533926       -11704.516    -0.335
   8   2p1/2 -1/2   1   5     -40.74945888       -61906.952     0.334
   8   2p3/2  1/2  -2   3     -40.11586538        11753.508     0.330
   8   2p1/2  1/2   1   3     -40.74894440        61859.884    -0.329
   8   2p3/2  3/2  -2   3     -40.11639236        35185.818     0.998
                                                      0.029     0.000

   8   3s1/2 -1/2  -1  11      -4.49688759       -29947.846    -1.000
   8   3s1/2  1/2  -1   3      -4.50161303        29952.740     1.000
                                                      4.894    -0.000

   8   3p3/2 -3/2  -2  14      -2.38941816        -4286.637    -1.000
   8   3p3/2 -1/2  -2   4      -2.39088870        -1363.109    -0.385
   8   3p1/2 -1/2   1   5      -2.46931187        -7633.529     0.385
   8   3p3/2  1/2  -2   4      -2.39241683         1507.623     0.278
   8   3p1/2  1/2   1   4      -2.46777669         7487.908    -0.278
   8   3p3/2  3/2  -2   3      -2.39400988         4287.744     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.626
                                      (S)            -6.655
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000465


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318120734
                  INT       -0.0318120734     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000314156
                  INT       -0.0000314156     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007867
                  INT        0.0000007867     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337386505
                  INT       -0.0337386505     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000083005
                  INT       -0.0000083005     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000244067
                  INT       -0.0000244067     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106560910
                  INT       -0.0106560910     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008191275
                  INT       -0.0008191275     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000204475
                  INT        0.0000204475     RAT   1.0000000000
 IT   4  charge   DNS        0.0087895109
                  INT        0.0087895109     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013386769
                  INT       -0.0013386769     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000041596
                  INT        0.0000041596     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323662149
                  INT       -0.0323662149     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000258663
                  INT       -0.0000258663     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001043
                  INT       -0.0000001043     RAT   1.0000000003
 IT   6  charge   DNS       -0.0455667730
                  INT       -0.0455667730     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001823047
                  INT       -0.0001823047     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000089978
                  INT        0.0000089978     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332357668
                  INT       -0.0332357668     RAT   1.0000000000
 IT   7  spin     DNS        0.0002342999
                  INT        0.0002342999     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000207125
                  INT       -0.0000207125     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135081754
                  INT       -0.0135081754     RAT   1.0000000000
 IT   8  spin     DNS        0.0018272300
                  INT        0.0018272300     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000618469
                  INT       -0.0000618469     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000135816
 <SCF>:     TOTDOSEF    32.7673770020  TOTDOSEFX   32.7673770020

 <CHRDNS>:  TOTNOS       9.0000135816  DQ           0.0000135816
 <CHRDNS>:  TOTDOS      32.7673770020  TOTDOSX     32.7673770020


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001358 els.
 E_F CORRECTION     -0.00000041
 NEW FERMI ENERGY    0.69817608


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.58 s      0.00
  p    1.7074   1.5373    0.0015  -0.0003   0.00016 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0051   0.0003  -0.00051 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0012   0.0002  -0.00012  0.00000   -0.00
 sum   3.9182   2.9787    0.0079   0.0000  -0.00048 -0.00001    -0.58 v+c   -0.58
 E_band         1.28517576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.54 s      0.18
  p    2.7904   0.6737   -0.0067   0.0000   0.00009 -0.00001    -0.01 ns    -0.00
  d   16.2735   2.5999   -0.1515  -0.0019   0.00677 -0.00011    -0.02 cor    0.18
  f    0.4018   0.0668    0.0012   0.0002  -0.00011  0.00000   -0.00
 sum  19.6703   3.9028   -0.1572  -0.0017   0.00676 -0.00012    -0.58 v+c   -0.40
 E_band         2.20318827 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0002   0.00000  0.00000    -1.41 s      1.37
  p    2.6292   0.7385   -0.0047  -0.0002   0.00011 -0.00001    -0.01 ns    -0.01
  d   18.6074   3.5896   -0.1192  -0.0139   0.00345  0.00021     0.10 cor    1.37
  f    0.3864   0.0636    0.0012   0.0002  -0.00011  0.00000   -0.00
 sum  21.8228   4.9964   -0.1230  -0.0142   0.00345  0.00020    -1.31 v+c    0.05
 E_band         2.85271534 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0005   0.00000  0.00000    -3.01 s      4.07
  p    2.5783   0.7775   -0.0034  -0.0007   0.00011 -0.00001     0.00 ns    -0.02
  d   18.6007   4.6015    0.0825  -0.0396  -0.01224  0.00037     0.30 cor    4.05
  f    0.3718   0.0607    0.0011   0.0002  -0.00011  0.00000   -0.00
 sum  21.7510   6.0763    0.0801  -0.0406  -0.01223  0.00037    -2.71 v+c    1.35
 E_band         3.49322892 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0011   0.0001  -0.00000 -0.00000     0.44 s      0.01
  p    1.6597   1.5402    0.0023  -0.0000  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0033  -0.0004   0.00036 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum   4.2090   3.0034   -0.0008  -0.0005   0.00034  0.00000     0.45 v+c    0.46
 E_band         1.27274300 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0012  -0.0000  -0.00000  0.00000    -0.10 s      0.06
  p    2.4272   0.7100    0.0021  -0.0004  -0.00008  0.00001     0.01 ns    -0.00
  d   13.3559   2.5929    0.0789  -0.0005  -0.00350  0.00006     0.01 cor    0.06
  f    0.4032   0.0680   -0.0008  -0.0002   0.00006 -0.00000    0.00
 sum  16.4203   3.9262    0.0814  -0.0010  -0.00352  0.00006    -0.08 v+c   -0.02
 E_band         2.17287547 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0012   0.0001  -0.00000 -0.00000     0.55 s     -0.80
  p    2.3117   0.7705    0.0021  -0.0002  -0.00008  0.00000     0.01 ns     0.00
  d   17.8279   3.5863    0.1215   0.0079  -0.00328 -0.00017    -0.07 cor   -0.80
  f    0.3869   0.0649   -0.0008  -0.0002   0.00006 -0.00000    0.00
 sum  20.7605   5.0181    0.1240   0.0076  -0.00330 -0.00016     0.48 v+c   -0.31
 E_band         2.81792967 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0011   0.0007  -0.00000 -0.00000     3.97 s     -6.65
  p    2.2892   0.8041    0.0008   0.0007  -0.00006 -0.00000    -0.01 ns     0.03
  d   21.0803   4.6066    0.0257   0.0647   0.02420 -0.00079    -0.57 cor   -6.63
  f    0.3716   0.0620   -0.0007  -0.0001   0.00006 -0.00000    0.00
 sum  23.9794   6.0987    0.0269   0.0659   0.02419 -0.00080     3.39 v+c   -3.24
 E_band         3.46718374 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7674   9.0000             0.0033           -0.00009
 E_band         4.88933206 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978663440352026     
 <SCF>:   QEL    21.902801555484505     
 <SCF>:   QEL    22.996361702529288     
 <SCF>:   QEL    24.076331812071249     
 <SCF>:   QEL    13.003442578634340     
 <SCF>:   QEL    21.926227434657960     
 <SCF>:   QEL    23.018119021124825     
 <SCF>:   QEL    24.098690299587648     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943358

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  2.2350D-05     B =  1.0766D-05
     rms-error for type  2:  V =  1.2718D-05     B =  1.1172D-05
     rms-error for type  3:  V =  4.1831D-06     B =  5.1759D-05
     rms-error for type  4:  V =  2.7752D-05     B =  1.8022D-04
     rms-error for type  5:  V =  1.5049D-05     B =  2.3091D-05
     rms-error for type  6:  V =  3.4762D-06     B =  4.7872D-05
     rms-error for type  7:  V =  3.6324D-06     B =  7.3799D-05
     rms-error for type  8:  V =  2.1053D-06     B =  2.7111D-04
     iter.  60     average:  V =  2.7752D-05     B =  2.7111D-04

     execution time for last iteration        11.047 sec


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


 *******************************************************************************
  60 ERR 0.278E-04 0.271E-03 EF  0.69818 -0.00000 D  32.767 M   0.0033  -0.0001
     ETOT      -3090.29943358    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391688     2     2    core     -
          Al     1  13   2  s  1/2      -6.753904     2     4    core     -
          Al     1  13   2  p  1/2      -3.997029
          Al     1  13   2  p  3/2      -3.964699     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629360     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140395     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696197
          Ti     2  22   2  p  3/2     -31.273199     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037199     2     2    core     -
          V      3  23   2  s  1/2     -42.992668     2     4    core     -
          V      3  23   2  p  1/2     -36.117009
          V      3  23   2  p  3/2     -35.596717     6    10    core     -
          V      3  23   3  s  1/2      -3.938708     2    12    core     -
          V      3  23   3  p  1/2      -2.082302
          V      3  23   3  p  3/2      -2.020844     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207811     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052941     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741179
          Cr     4  24   2  p  3/2     -40.107585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492224     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461806
          Cr     4  24   3  p  3/2      -2.385082     6    18    core     -

          Al     5  13   1  s  1/2    -109.404681     2     2    core     -
          Al     5  13   2  s  1/2      -6.763527     2     4    core     -
          Al     5  13   2  p  1/2      -4.006764
          Al     5  13   2  p  3/2      -3.974418     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642686     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154886     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710561
          Ti     6  22   2  p  3/2     -31.287569     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387489     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702323
          Ti     6  22   3  p  3/2      -1.654096     6    18    core     -

          V      7  23   1  s  1/2    -392.050057     2     2    core     -
          V      7  23   2  s  1/2     -43.005878     2     4    core     -
          V      7  23   2  p  1/2     -36.130173
          V      7  23   2  p  3/2     -35.609883     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092554
          V      7  23   3  p  3/2      -2.031022     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216267     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060916     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749191
          Cr     8  24   2  p  3/2     -40.115593     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499251     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468484
          Cr     8  24   3  p  3/2      -2.391715     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169136      -345272.331    -0.997
   1   1s1/2  1/2  -1   2    -109.39168493       345272.334     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390756       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390049        23340.197     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470318        -3544.618    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470042        -1181.793    -0.333
   1   2p1/2 -1/2   1   5      -3.99702725        -6006.179     0.333
   1   2p3/2  1/2  -2   3      -3.96469766         1181.286     0.333
   1   2p1/2  1/2   1   3      -3.99703001         6006.685    -0.333
   1   2p3/2  3/2  -2   2      -3.96469490         3544.619     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    -355.62935965     -1761355.104    -0.992
   2   1s1/2  1/2  -1   1    -355.62935955      1761355.102     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14041675      -154129.448    -0.999
   2   2s1/2  1/2  -1   2     -38.14037360       154129.683     0.999
                                                      0.235    -0.000

   2   2p3/2 -3/2  -2  10     -31.27321614       -25846.307    -0.998
   2   2p3/2 -1/2  -2   4     -31.27320481        -8616.022    -0.333
   2   2p1/2 -1/2   1   5     -31.69619162       -45067.293     0.332
   2   2p3/2  1/2  -2   3     -31.27319348         8614.863     0.333
   2   2p1/2  1/2   1   3     -31.69620273        45068.412    -0.332
   2   2p3/2  3/2  -2   2     -31.27318216        25846.347     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37656381       -21229.517    -1.000
   2   3s1/2  1/2  -1   3      -3.37644109        21229.458     1.000
                                                     -0.059     0.000

   2   3p3/2 -3/2  -2  14      -1.64416908        -2968.299    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412913         -991.509    -0.331
   2   3p1/2 -1/2   1   5      -1.69222544        -5188.307     0.331
   2   3p3/2  1/2  -2   3      -1.64408925          987.366     0.335
   2   3p1/2  1/2   1   3      -1.69226543         5192.467    -0.335
   2   3p3/2  3/2  -2   3      -1.64404943         2968.282     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.174
                                      (S)             0.175
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000062

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03719952     -2023733.351    -0.991
   3   1s1/2  1/2  -1   2    -392.03719784      2023733.395     0.991
                                                      0.043    -0.000

   3   2s1/2 -1/2  -1   7     -42.99284012      -180156.991    -0.998
   3   2s1/2  1/2  -1   3     -42.99249665       180158.881     0.998
                                                      1.890    -0.000

   3   2p3/2 -3/2  -2   9     -35.59685245       -30275.912    -0.998
   3   2p3/2 -1/2  -2   3     -35.59676232       -10096.421    -0.332
   3   2p1/2 -1/2   1   5     -36.11696489       -53009.196     0.331
   3   2p3/2  1/2  -2   3     -35.59667222        10087.634     0.333
   3   2p1/2  1/2   1   3     -36.11705311        53017.659    -0.332
   3   2p3/2  3/2  -2   3     -35.59658215        30276.232     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93915392       -25393.947    -1.000
   3   3s1/2  1/2  -1   3      -3.93826289        25393.348     1.000
                                                     -0.599     0.000

   3   3p3/2 -3/2  -2  14      -2.02127935        -3600.677    -1.000
   3   3p3/2 -1/2  -2   4      -2.02098617        -1214.845    -0.321
   3   3p1/2 -1/2   1   5      -2.08215906        -6309.748     0.320
   3   3p3/2  1/2  -2   3      -2.02069578         1186.153     0.346
   3   3p1/2  1/2   1   3      -2.08245034         6338.579    -0.346
   3   3p3/2  3/2  -2   3      -2.02040811         3600.535     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.328
                                      (S)             1.335
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000244

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20781533     -2312160.013    -0.990
   4   1s1/2  1/2  -1   2    -430.20780733      2312160.208     0.990
                                                      0.195    -0.000

   4   2s1/2 -1/2  -1   7     -48.05353392      -209106.055    -0.998
   4   2s1/2  1/2  -1   3     -48.05234723       209112.653     0.998
                                                      6.599    -0.000

   4   2p3/2 -3/2  -2   9     -40.10805006       -35186.035    -0.998
   4   2p3/2 -1/2  -2   3     -40.10773967       -11743.333    -0.331
   4   2p1/2 -1/2   1   5     -40.74102760       -61869.300     0.330
   4   2p3/2  1/2  -2   3     -40.10742958        11714.458     0.334
   4   2p1/2  1/2   1   3     -40.74133084        61897.044    -0.333
   4   2p3/2  3/2  -2   3     -40.10711979        35187.150     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49361760       -29943.878    -1.000
   4   3s1/2  1/2  -1   3      -4.49082950        29941.028     1.000
                                                     -2.851     0.000

   4   3p3/2 -3/2  -2  14      -2.38643698        -4285.432    -1.000
   4   3p3/2 -1/2  -2   4      -2.38551191        -1473.185    -0.301
   4   3p1/2 -1/2   1   5      -2.46137339        -7518.368     0.301
   4   3p3/2  1/2  -2   4      -2.38460896         1387.956     0.364
   4   3p1/2  1/2   1   4      -2.46228045         7604.240    -0.364
   4   3p3/2  3/2  -2   3      -2.38372661         4284.788     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.925
                                      (S)             3.943
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000309

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468003      -345274.313    -0.997
   5   1s1/2  1/2  -1   2    -109.40468286       345274.318     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352571       -23347.310    -1.000
   5   2s1/2  1/2  -1   2      -6.76352797        23347.315     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441661        -3546.321    -1.000
   5   2p3/2 -1/2  -2   4      -3.97441741        -1182.034    -0.333
   5   2p1/2 -1/2   1   5      -4.00676450        -6009.361     0.333
   5   2p3/2  1/2  -2   3      -3.97441821         1182.180     0.333
   5   2p1/2  1/2   1   3      -4.00676370         6009.214    -0.333
   5   2p3/2  3/2  -2   2      -3.97441901         3546.322     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    -355.64268724     -1761354.150    -0.992
   6   1s1/2  1/2  -1   2    -355.64268434      1761354.164     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15488944      -154128.970    -0.999
   6   2s1/2  1/2  -1   2     -38.15488349       154128.989     0.999
                                                      0.019    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757168       -25846.020    -0.998
   6   2p3/2 -1/2  -2   3     -31.28756970        -8615.442    -0.333
   6   2p1/2 -1/2   1   5     -31.71055963       -45067.206     0.332
   6   2p3/2  1/2  -2   3     -31.28756772         8615.239     0.333
   6   2p1/2  1/2   1   3     -31.71056160        45067.406    -0.332
   6   2p3/2  3/2  -2   2     -31.28756574        25846.023     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749971       -21248.799    -1.000
   6   3s1/2  1/2  -1   3      -3.38747786        21248.829     1.000
                                                      0.030    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410824        -2972.730    -1.000
   6   3p3/2 -1/2  -2   3      -1.65410013         -991.332    -0.333
   6   3p1/2 -1/2   1   5      -1.70231872        -5197.559     0.333
   6   3p3/2  1/2  -2   3      -1.65409202          990.492     0.334
   6   3p1/2  1/2   1   3      -1.70232677         5198.388    -0.334
   6   3p3/2  3/2  -2   3      -1.65408392         2972.741     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.063
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05005832     -2023733.516    -0.991
   7   1s1/2  1/2  -1   2    -392.05005663      2023733.498     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.00577198      -180158.595    -0.998
   7   2s1/2  1/2  -1   3     -43.00598446       180157.411     0.998
                                                     -1.183     0.000

   7   2p3/2 -3/2  -2   9     -35.60980036       -30276.097    -0.998
   7   2p3/2 -1/2  -2   3     -35.60985573       -10089.300    -0.333
   7   2p1/2 -1/2   1   5     -36.13020052       -53015.888     0.332
   7   2p3/2  1/2  -2   3     -35.60991112        10094.701     0.332
   7   2p1/2  1/2   1   3     -36.13014631        53010.691    -0.331
   7   2p3/2  3/2  -2   2     -35.60996651        30275.896     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.94931278       -25408.168    -1.000
   7   3s1/2  1/2  -1   3      -3.94986052        25408.567     1.000
                                                      0.399    -0.000

   7   3p3/2 -3/2  -2  14      -2.03075550        -3604.134    -1.000
   7   3p3/2 -1/2  -2   4      -2.03093241        -1192.717    -0.341
   7   3p1/2 -1/2   1   5      -2.09264420        -6339.269     0.341
   7   3p3/2  1/2  -2   3      -2.03111035         1210.294     0.325
   7   3p1/2  1/2   1   3      -2.09246565         6321.597    -0.325
   7   3p3/2  3/2  -2   3      -2.03128933         3604.232     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.798
                                      (S)            -0.802
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000121

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21626169     -2312161.749    -0.990
   8   1s1/2  1/2  -1   2    -430.21627142      2312161.430     0.990
                                                     -0.319     0.000

   8   2s1/2 -1/2  -1   7     -48.05993569      -209115.499    -0.998
   8   2s1/2  1/2  -1   3     -48.06189604       209104.582     0.998
                                                    -10.917     0.000

   8   2p3/2 -3/2  -2   9     -40.11482552       -35187.682    -0.998
   8   2p3/2 -1/2  -2   3     -40.11533658       -11705.173    -0.335
   8   2p1/2 -1/2   1   5     -40.74944191       -61906.311     0.334
   8   2p3/2  1/2  -2   3     -40.11584845        11752.837     0.331
   8   2p1/2  1/2   1   3     -40.74894137        61860.518    -0.329
   8   2p3/2  3/2  -2   3     -40.11636112        35185.839     0.998
                                                      0.028     0.000

   8   3s1/2 -1/2  -1  11      -4.49695235       -29947.910    -1.000
   8   3s1/2  1/2  -1   3      -4.50155006        29952.667     1.000
                                                      4.758    -0.000

   8   3p3/2 -3/2  -2  14      -2.38948100        -4286.652    -1.000
   8   3p3/2 -1/2  -2   4      -2.39091337        -1364.730    -0.383
   8   3p1/2 -1/2   1   5      -2.46928876        -7631.890     0.383
   8   3p3/2  1/2  -2   4      -2.39240036         1505.331     0.280
   8   3p1/2  1/2   1   4      -2.46779492         7490.214    -0.280
   8   3p3/2  3/2  -2   3      -2.39394872         4287.727     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.450
                                      (S)            -6.478
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000453


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318120958
                  INT       -0.0318120958     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000307920
                  INT       -0.0000307920     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007744
                  INT        0.0000007744     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337382281
                  INT       -0.0337382281     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000076474
                  INT       -0.0000076474     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000238562
                  INT       -0.0000238562     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106560634
                  INT       -0.0106560634     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007968761
                  INT       -0.0007968761     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000197866
                  INT        0.0000197866     RAT   1.0000000000
 IT   4  charge   DNS        0.0087901013
                  INT        0.0087901013     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013020976
                  INT       -0.0013020976     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000040440
                  INT        0.0000040440     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323661837
                  INT       -0.0323661837     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000252605
                  INT       -0.0000252605     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001014
                  INT       -0.0000001014     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455666831
                  INT       -0.0455666831     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001784072
                  INT       -0.0001784072     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000087213
                  INT        0.0000087213     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332358920
                  INT       -0.0332358920     RAT   1.0000000000
 IT   7  spin     DNS        0.0002292907
                  INT        0.0002292907     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000203784
                  INT       -0.0000203784     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135085214
                  INT       -0.0135085214     RAT   1.0000000000
 IT   8  spin     DNS        0.0017754724
                  INT        0.0017754724     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000602284
                  INT       -0.0000602284     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000099509
 <SCF>:     TOTDOSEF    32.7674544438  TOTDOSEFX   32.7674544438

 <CHRDNS>:  TOTNOS       9.0000099509  DQ           0.0000099509
 <CHRDNS>:  TOTDOS      32.7674544438  TOTDOSX     32.7674544438


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000995 els.
 E_F CORRECTION     -0.00000030
 NEW FERMI ENERGY    0.69817577


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.57 s      0.00
  p    1.7074   1.5373    0.0014  -0.0003   0.00015 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0050   0.0003  -0.00050 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0012   0.0002  -0.00012  0.00000   -0.00
 sum   3.9182   2.9787    0.0076   0.0000  -0.00047 -0.00001    -0.57 v+c   -0.57
 E_band         1.28517518 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.53 s      0.17
  p    2.7904   0.6737   -0.0066   0.0000   0.00009 -0.00001    -0.01 ns    -0.00
  d   16.2735   2.5999   -0.1476  -0.0018   0.00659 -0.00011    -0.02 cor    0.17
  f    0.4018   0.0668    0.0011   0.0002  -0.00010  0.00000   -0.00
 sum  19.6703   3.9028   -0.1533  -0.0017   0.00657 -0.00012    -0.57 v+c   -0.39
 E_band         2.20318691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0002   0.00000  0.00000    -1.37 s      1.33
  p    2.6292   0.7385   -0.0047  -0.0002   0.00011 -0.00001    -0.01 ns    -0.01
  d   18.6074   3.5896   -0.1163  -0.0135   0.00337  0.00020     0.10 cor    1.33
  f    0.3864   0.0636    0.0011   0.0002  -0.00011  0.00000   -0.00
 sum  21.8227   4.9964   -0.1201  -0.0138   0.00338  0.00019    -1.28 v+c    0.05
 E_band         2.85271363 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0005   0.00000  0.00000    -2.92 s      3.94
  p    2.5783   0.7775   -0.0034  -0.0006   0.00011 -0.00000     0.00 ns    -0.02
  d   18.6008   4.6015    0.0794  -0.0384  -0.01185  0.00036     0.30 cor    3.93
  f    0.3718   0.0607    0.0011   0.0002  -0.00010  0.00000   -0.00
 sum  21.7511   6.0763    0.0770  -0.0394  -0.01184  0.00036    -2.63 v+c    1.30
 E_band         3.49323001 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0010   0.0001  -0.00000 -0.00000     0.43 s      0.01
  p    1.6597   1.5402    0.0022  -0.0000  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0032  -0.0004   0.00034 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum   4.2090   3.0034   -0.0008  -0.0005   0.00033  0.00000     0.44 v+c    0.45
 E_band         1.27274166 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0012  -0.0000  -0.00000  0.00000    -0.11 s      0.06
  p    2.4272   0.7100    0.0020  -0.0004  -0.00008  0.00001     0.01 ns    -0.00
  d   13.3558   2.5929    0.0765  -0.0005  -0.00340  0.00006     0.01 cor    0.06
  f    0.4032   0.0680   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  16.4203   3.9262    0.0788  -0.0010  -0.00342  0.00006    -0.08 v+c   -0.02
 E_band         2.17287369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0011   0.0001  -0.00000 -0.00000     0.54 s     -0.80
  p    2.3117   0.7705    0.0019  -0.0002  -0.00008  0.00000     0.01 ns     0.00
  d   17.8279   3.5863    0.1182   0.0078  -0.00316 -0.00016    -0.07 cor   -0.80
  f    0.3869   0.0649   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  20.7604   5.0181    0.1205   0.0075  -0.00318 -0.00016     0.48 v+c   -0.32
 E_band         2.81792799 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0010   0.0007  -0.00000 -0.00000     3.86 s     -6.48
  p    2.2892   0.8041    0.0008   0.0007  -0.00006 -0.00000    -0.01 ns     0.03
  d   21.0807   4.6066    0.0250   0.0629   0.02354 -0.00077    -0.56 cor   -6.45
  f    0.3716   0.0620   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum  23.9798   6.0987    0.0261   0.0641   0.02354 -0.00078     3.30 v+c   -3.15
 E_band         3.46718651 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7675   9.0000             0.0033           -0.00009
 E_band         4.88933093 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978664431534488     
 <SCF>:   QEL    21.902799809801191     
 <SCF>:   QEL    22.996360845591678     
 <SCF>:   QEL    24.076333554941630     
 <SCF>:   QEL    13.003440455600236     
 <SCF>:   QEL    21.926225868572278     
 <SCF>:   QEL    23.018119048435821     
 <SCF>:   QEL    24.098692462796954     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943361

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  4.2145D-05     B =  1.0169D-05
     rms-error for type  2:  V =  2.1749D-05     B =  1.3240D-05
     rms-error for type  3:  V =  1.4286D-05     B =  4.8303D-05
     rms-error for type  4:  V =  1.9177D-05     B =  1.5934D-04
     rms-error for type  5:  V =  2.8212D-05     B =  2.1576D-05
     rms-error for type  6:  V =  1.6218D-05     B =  5.1423D-05
     rms-error for type  7:  V =  1.2061D-05     B =  8.9175D-05
     rms-error for type  8:  V =  1.9777D-05     B =  2.7527D-04
     iter.  61     average:  V =  4.2145D-05     B =  2.7527D-04

     execution time for last iteration        11.048 sec


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


 *******************************************************************************
  61 ERR 0.421E-04 0.275E-03 EF  0.69818 -0.00000 D  32.767 M   0.0033  -0.0001
     ETOT      -3090.29943361    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391687     2     2    core     -
          Al     1  13   2  s  1/2      -6.753904     2     4    core     -
          Al     1  13   2  p  1/2      -3.997028
          Al     1  13   2  p  3/2      -3.964699     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629359     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140395     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696197
          Ti     2  22   2  p  3/2     -31.273199     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037198     2     2    core     -
          V      3  23   2  s  1/2     -42.992668     2     4    core     -
          V      3  23   2  p  1/2     -36.117009
          V      3  23   2  p  3/2     -35.596717     6    10    core     -
          V      3  23   3  s  1/2      -3.938708     2    12    core     -
          V      3  23   3  p  1/2      -2.082302
          V      3  23   3  p  3/2      -2.020844     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207810     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052940     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741178
          Cr     4  24   2  p  3/2     -40.107584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492224     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461806
          Cr     4  24   3  p  3/2      -2.385082     6    18    core     -

          Al     5  13   1  s  1/2    -109.404681     2     2    core     -
          Al     5  13   2  s  1/2      -6.763527     2     4    core     -
          Al     5  13   2  p  1/2      -4.006764
          Al     5  13   2  p  3/2      -3.974418     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154886     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710560
          Ti     6  22   2  p  3/2     -31.287568     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387489     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702323
          Ti     6  22   3  p  3/2      -1.654096     6    18    core     -

          V      7  23   1  s  1/2    -392.050057     2     2    core     -
          V      7  23   2  s  1/2     -43.005878     2     4    core     -
          V      7  23   2  p  1/2     -36.130173
          V      7  23   2  p  3/2     -35.609883     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092554
          V      7  23   3  p  3/2      -2.031022     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216265     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060915     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749190
          Cr     8  24   2  p  3/2     -40.115593     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499251     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468484
          Cr     8  24   3  p  3/2      -2.391715     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169065      -345272.330    -0.997
   1   1s1/2  1/2  -1   2    -109.39168424       345272.333     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390732       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390029        23340.197     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470294        -3544.618    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470019        -1181.792    -0.333
   1   2p1/2 -1/2   1   5      -3.99702703        -6006.180     0.333
   1   2p3/2  1/2  -2   3      -3.96469744         1181.288     0.333
   1   2p1/2  1/2   1   3      -3.99702978         6006.684    -0.333
   1   2p3/2  3/2  -2   2      -3.96469470         3544.619     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    -355.62935871     -1761355.103    -0.992
   2   1s1/2  1/2  -1   1    -355.62935861      1761355.102     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14041608      -154129.447    -0.999
   2   2s1/2  1/2  -1   2     -38.14037310       154129.682     0.999
                                                      0.234    -0.000

   2   2p3/2 -3/2  -2  10     -31.27321544       -25846.307    -0.998
   2   2p3/2 -1/2  -2   4     -31.27320416        -8616.020    -0.333
   2   2p1/2 -1/2   1   5     -31.69619101       -45067.295     0.332
   2   2p3/2  1/2  -2   3     -31.27319288         8614.865     0.333
   2   2p1/2  1/2   1   3     -31.69620207        45068.409    -0.332
   2   2p3/2  3/2  -2   2     -31.27318159        25846.347     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37656348       -21229.516    -1.000
   2   3s1/2  1/2  -1   3      -3.37644126        21229.457     1.000
                                                     -0.059     0.000

   2   3p3/2 -3/2  -2  14      -1.64416879        -2968.299    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412900         -991.501    -0.331
   2   3p1/2 -1/2   1   5      -1.69222546        -5188.315     0.331
   2   3p3/2  1/2  -2   3      -1.64408928          987.374     0.335
   2   3p1/2  1/2   1   3      -1.69226529         5192.459    -0.335
   2   3p3/2  3/2  -2   3      -1.64404962         2968.282     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.173
                                      (S)             0.174
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000062

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03719886     -2023733.351    -0.991
   3   1s1/2  1/2  -1   2    -392.03719719      2023733.394     0.991
                                                      0.043    -0.000

   3   2s1/2 -1/2  -1   7     -42.99283880      -180156.995    -0.998
   3   2s1/2  1/2  -1   3     -42.99249712       180158.876     0.998
                                                      1.880    -0.000

   3   2p3/2 -3/2  -2   9     -35.59685129       -30275.913    -0.998
   3   2p3/2 -1/2  -2   3     -35.59676163       -10096.398    -0.332
   3   2p1/2 -1/2   1   5     -36.11696466       -53009.218     0.331
   3   2p3/2  1/2  -2   3     -35.59667200        10087.657     0.333
   3   2p1/2  1/2   1   3     -36.11705242        53017.637    -0.332
   3   2p3/2  3/2  -2   3     -35.59658240        30276.231     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93915158       -25393.945    -1.000
   3   3s1/2  1/2  -1   3      -3.93826521        25393.349     1.000
                                                     -0.596     0.000

   3   3p3/2 -3/2  -2  14      -2.02127708        -3600.677    -1.000
   3   3p3/2 -1/2  -2   4      -2.02098545        -1214.767    -0.321
   3   3p1/2 -1/2   1   5      -2.08215979        -6309.827     0.320
   3   3p3/2  1/2  -2   3      -2.02069658         1186.225     0.346
   3   3p1/2  1/2   1   3      -2.08244955         6338.507    -0.346
   3   3p3/2  3/2  -2   3      -2.02041039         3600.536     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.321
                                      (S)             1.328
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000243

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20781423     -2312160.013    -0.990
   4   1s1/2  1/2  -1   2    -430.20780627      2312160.207     0.990
                                                      0.194    -0.000

   4   2s1/2 -1/2  -1   7     -48.05352989      -209106.072    -0.998
   4   2s1/2  1/2  -1   3     -48.05234998       209112.633     0.998
                                                      6.561    -0.000

   4   2p3/2 -3/2  -2   9     -40.10804669       -35186.038    -0.998
   4   2p3/2 -1/2  -2   3     -40.10773809       -11743.250    -0.331
   4   2p1/2 -1/2   1   5     -40.74102775       -61869.379     0.330
   4   2p3/2  1/2  -2   3     -40.10742977        11714.540     0.334
   4   2p1/2  1/2   1   3     -40.74132926        61896.965    -0.333
   4   2p3/2  3/2  -2   3     -40.10712175        35187.146     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49360964       -29943.870    -1.000
   4   3s1/2  1/2  -1   3      -4.49083754        29941.035     1.000
                                                     -2.835     0.000

   4   3p3/2 -3/2  -2  14      -2.38642923        -4285.430    -1.000
   4   3p3/2 -1/2  -2   4      -2.38550961        -1472.915    -0.301
   4   3p1/2 -1/2   1   5      -2.46137578        -7518.640     0.301
   4   3p3/2  1/2  -2   4      -2.38461184         1388.175     0.364
   4   3p1/2  1/2   1   4      -2.46227764         7604.018    -0.364
   4   3p3/2  3/2  -2   3      -2.38373444         4284.790     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.903
                                      (S)             3.920
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000307

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40467973      -345274.313    -0.997
   5   1s1/2  1/2  -1   2    -109.40468254       345274.317     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352578       -23347.310    -1.000
   5   2s1/2  1/2  -1   2      -6.76352802        23347.315     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441668        -3546.321    -1.000
   5   2p3/2 -1/2  -2   4      -3.97441747        -1182.034    -0.333
   5   2p1/2 -1/2   1   5      -4.00676455        -6009.361     0.333
   5   2p3/2  1/2  -2   3      -3.97441827         1182.180     0.333
   5   2p1/2  1/2   1   3      -4.00676376         6009.214    -0.333
   5   2p3/2  3/2  -2   2      -3.97441906         3546.322     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64268655     -1761354.150    -0.992
   6   1s1/2  1/2  -1   2    -355.64268366      1761354.163     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15488914      -154128.969    -0.999
   6   2s1/2  1/2  -1   2     -38.15488314       154128.988     0.999
                                                      0.019    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757132       -25846.020    -0.998
   6   2p3/2 -1/2  -2   3     -31.28756933        -8615.442    -0.333
   6   2p1/2 -1/2   1   5     -31.71055926       -45067.205     0.332
   6   2p3/2  1/2  -2   3     -31.28756734         8615.238     0.333
   6   2p1/2  1/2   1   3     -31.71056123        45067.406    -0.332
   6   2p3/2  3/2  -2   2     -31.28756536        25846.022     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749978       -21248.799    -1.000
   6   3s1/2  1/2  -1   3      -3.38747783        21248.829     1.000
                                                      0.030    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410831        -2972.730    -1.000
   6   3p3/2 -1/2  -2   3      -1.65410017         -991.334    -0.333
   6   3p1/2 -1/2   1   5      -1.70231873        -5197.558     0.333
   6   3p3/2  1/2  -2   3      -1.65409203          990.490     0.334
   6   3p1/2  1/2   1   3      -1.70232681         5198.389    -0.334
   6   3p3/2  3/2  -2   3      -1.65408390         2972.741     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.063
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05005783     -2023733.516    -0.991
   7   1s1/2  1/2  -1   2    -392.05005615      2023733.497     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.00577191      -180158.593    -0.998
   7   2s1/2  1/2  -1   3     -43.00598406       180157.412     0.998
                                                     -1.182     0.000

   7   2p3/2 -3/2  -2   9     -35.60980022       -30276.097    -0.998
   7   2p3/2 -1/2  -2   3     -35.60985551       -10089.304    -0.333
   7   2p1/2 -1/2   1   5     -36.13020020       -53015.884     0.332
   7   2p3/2  1/2  -2   3     -35.60991081        10094.696     0.332
   7   2p1/2  1/2   1   3     -36.13014608        53010.694    -0.331
   7   2p3/2  3/2  -2   2     -35.60996612        30275.896     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.94931324       -25408.168    -1.000
   7   3s1/2  1/2  -1   3      -3.94986016        25408.567     1.000
                                                      0.399    -0.000

   7   3p3/2 -3/2  -2  14      -2.03075594        -3604.134    -1.000
   7   3p3/2 -1/2  -2   4      -2.03093259        -1192.730    -0.341
   7   3p1/2 -1/2   1   5      -2.09264411        -6339.256     0.341
   7   3p3/2  1/2  -2   3      -2.03111026         1210.280     0.325
   7   3p1/2  1/2   1   3      -2.09246583         6321.610    -0.325
   7   3p3/2  3/2  -2   3      -2.03128897         3604.232     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.797
                                      (S)            -0.801
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000121

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21626059     -2312161.748    -0.990
   8   1s1/2  1/2  -1   2    -430.21627027      2312161.431     0.990
                                                     -0.317     0.000

   8   2s1/2 -1/2  -1   7     -48.05994021      -209115.469    -0.998
   8   2s1/2  1/2  -1   3     -48.06189040       209104.609     0.998
                                                    -10.860     0.000

   8   2p3/2 -3/2  -2   9     -40.11482886       -35187.677    -0.998
   8   2p3/2 -1/2  -2   3     -40.11533727       -11705.295    -0.335
   8   2p1/2 -1/2   1   5     -40.74943996       -61906.192     0.334
   8   2p3/2  1/2  -2   3     -40.11584649        11752.713     0.331
   8   2p1/2  1/2   1   3     -40.74894202        61860.637    -0.329
   8   2p3/2  3/2  -2   3     -40.11635650        35185.843     0.998
                                                      0.028     0.000

   8   3s1/2 -1/2  -1  11      -4.49696438       -29947.922    -1.000
   8   3s1/2  1/2  -1   3      -4.50153828        29952.655     1.000
                                                      4.733    -0.000

   8   3p3/2 -3/2  -2  14      -2.38949267        -4286.654    -1.000
   8   3p3/2 -1/2  -2   4      -2.39091792        -1365.033    -0.383
   8   3p1/2 -1/2   1   5      -2.46928443        -7631.584     0.383
   8   3p3/2  1/2  -2   4      -2.39239724         1504.904     0.280
   8   3p1/2  1/2   1   4      -2.46779829         7490.643    -0.280
   8   3p3/2  3/2  -2   3      -2.39393728         4287.724     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.417
                                      (S)            -6.445
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000451


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318120623
                  INT       -0.0318120623     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000306639
                  INT       -0.0000306639     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007716
                  INT        0.0000007716     RAT   0.9999999999
 IT   2  charge   DNS       -0.0337383296
                  INT       -0.0337383296     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000075365
                  INT       -0.0000075365     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000237482
                  INT       -0.0000237482     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106561482
                  INT       -0.0106561482     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007927605
                  INT       -0.0007927605     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000196709
                  INT        0.0000196709     RAT   1.0000000000
 IT   4  charge   DNS        0.0087902786
                  INT        0.0087902786     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012952915
                  INT       -0.0012952915     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000040234
                  INT        0.0000040234     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323661606
                  INT       -0.0323661606     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000251421
                  INT       -0.0000251421     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001009
                  INT       -0.0000001009     RAT   1.0000000008
 IT   6  charge   DNS       -0.0455666809
                  INT       -0.0455666809     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001776281
                  INT       -0.0001776281     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000086719
                  INT        0.0000086719     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332359013
                  INT       -0.0332359013     RAT   1.0000000000
 IT   7  spin     DNS        0.0002282739
                  INT        0.0002282739     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000203029
                  INT       -0.0000203029     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135085219
                  INT       -0.0135085219     RAT   1.0000000000
 IT   8  spin     DNS        0.0017659560
                  INT        0.0017659560     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000599241
                  INT       -0.0000599241     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000011694
 <SCF>:     TOTDOSEF    32.7675463745  TOTDOSEFX   32.7675463745

 <CHRDNS>:  TOTNOS       9.0000011694  DQ           0.0000011694
 <CHRDNS>:  TOTDOS      32.7675463745  TOTDOSX     32.7675463745


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000117 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69817574


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.56 s      0.00
  p    1.7074   1.5373    0.0014  -0.0003   0.00015 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0050   0.0003  -0.00050 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0012   0.0002  -0.00012  0.00000   -0.00
 sum   3.9182   2.9787    0.0076   0.0000  -0.00047 -0.00001    -0.57 v+c   -0.57
 E_band         1.28517498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.53 s      0.17
  p    2.7904   0.6737   -0.0066   0.0000   0.00009 -0.00001    -0.01 ns    -0.00
  d   16.2735   2.5999   -0.1468  -0.0018   0.00655 -0.00011    -0.02 cor    0.17
  f    0.4018   0.0668    0.0011   0.0002  -0.00010  0.00000   -0.00
 sum  19.6703   3.9028   -0.1526  -0.0017   0.00654 -0.00012    -0.56 v+c   -0.39
 E_band         2.20318701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0002   0.00000  0.00000    -1.37 s      1.33
  p    2.6292   0.7385   -0.0047  -0.0002   0.00011 -0.00001    -0.01 ns    -0.01
  d   18.6074   3.5896   -0.1158  -0.0134   0.00336  0.00020     0.10 cor    1.32
  f    0.3864   0.0636    0.0011   0.0002  -0.00011  0.00000   -0.00
 sum  21.8228   4.9964   -0.1195  -0.0137   0.00336  0.00019    -1.27 v+c    0.05
 E_band         2.85271352 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0005   0.00000  0.00000    -2.91 s      3.92
  p    2.5783   0.7775   -0.0034  -0.0006   0.00011 -0.00000     0.00 ns    -0.02
  d   18.6009   4.6015    0.0789  -0.0382  -0.01178  0.00036     0.29 cor    3.90
  f    0.3718   0.0607    0.0011   0.0002  -0.00010  0.00000   -0.00
 sum  21.7512   6.0763    0.0764  -0.0391  -0.01177  0.00036    -2.61 v+c    1.29
 E_band         3.49323030 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0010   0.0001  -0.00000 -0.00000     0.43 s      0.01
  p    1.6597   1.5402    0.0022  -0.0000  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0032  -0.0004   0.00034 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum   4.2090   3.0034   -0.0008  -0.0005   0.00032  0.00000     0.43 v+c    0.44
 E_band         1.27274165 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0012  -0.0000  -0.00000  0.00000    -0.11 s      0.06
  p    2.4273   0.7100    0.0020  -0.0004  -0.00008  0.00001     0.01 ns    -0.00
  d   13.3558   2.5929    0.0761  -0.0005  -0.00338  0.00006     0.01 cor    0.06
  f    0.4032   0.0680   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  16.4203   3.9262    0.0784  -0.0010  -0.00340  0.00006    -0.08 v+c   -0.02
 E_band         2.17287383 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0011   0.0001  -0.00000 -0.00000     0.54 s     -0.80
  p    2.3117   0.7705    0.0019  -0.0002  -0.00008  0.00000     0.01 ns     0.00
  d   17.8279   3.5863    0.1176   0.0078  -0.00314 -0.00016    -0.07 cor   -0.80
  f    0.3869   0.0649   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  20.7604   5.0181    0.1198   0.0075  -0.00316 -0.00016     0.48 v+c   -0.32
 E_band         2.81792778 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0010   0.0006  -0.00000 -0.00000     3.84 s     -6.44
  p    2.2892   0.8041    0.0007   0.0007  -0.00006 -0.00000    -0.01 ns     0.03
  d   21.0808   4.6066    0.0249   0.0626   0.02342 -0.00077    -0.55 cor   -6.42
  f    0.3716   0.0620   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum  23.9799   6.0987    0.0259   0.0638   0.02342 -0.00077     3.28 v+c   -3.14
 E_band         3.46718673 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7675   9.0000             0.0033           -0.00009
 E_band         4.88933097 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978663894658094     
 <SCF>:   QEL    21.902800122878517     
 <SCF>:   QEL    22.996360950444771     
 <SCF>:   QEL    24.076333868907280     
 <SCF>:   QEL    13.003440626137914     
 <SCF>:   QEL    21.926226243753099     
 <SCF>:   QEL    23.018118901864717     
 <SCF>:   QEL    24.098692123133784     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943361

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  3.6200D-05     B =  1.0164D-05
     rms-error for type  2:  V =  1.7555D-05     B =  1.3552D-05
     rms-error for type  3:  V =  1.2884D-05     B =  4.7862D-05
     rms-error for type  4:  V =  1.6770D-05     B =  1.5651D-04
     rms-error for type  5:  V =  2.5647D-05     B =  2.1326D-05
     rms-error for type  6:  V =  1.1567D-05     B =  5.1642D-05
     rms-error for type  7:  V =  1.0114D-05     B =  9.1111D-05
     rms-error for type  8:  V =  1.3864D-05     B =  2.7521D-04
     iter.  62     average:  V =  3.6200D-05     B =  2.7521D-04

     execution time for last iteration        11.049 sec


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


 *******************************************************************************
  62 ERR 0.362E-04 0.275E-03 EF  0.69818 -0.00000 D  32.768 M   0.0033  -0.0001
     ETOT      -3090.29943361    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391686     2     2    core     -
          Al     1  13   2  s  1/2      -6.753902     2     4    core     -
          Al     1  13   2  p  1/2      -3.997027
          Al     1  13   2  p  3/2      -3.964697     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629371     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140399     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696202
          Ti     2  22   2  p  3/2     -31.273204     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037207     2     2    core     -
          V      3  23   2  s  1/2     -42.992670     2     4    core     -
          V      3  23   2  p  1/2     -36.117012
          V      3  23   2  p  3/2     -35.596720     6    10    core     -
          V      3  23   3  s  1/2      -3.938708     2    12    core     -
          V      3  23   3  p  1/2      -2.082302
          V      3  23   3  p  3/2      -2.020843     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207826     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052945     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741185
          Cr     4  24   2  p  3/2     -40.107590     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492224     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461806
          Cr     4  24   3  p  3/2      -2.385082     6    18    core     -

          Al     5  13   1  s  1/2    -109.404680     2     2    core     -
          Al     5  13   2  s  1/2      -6.763527     2     4    core     -
          Al     5  13   2  p  1/2      -4.006764
          Al     5  13   2  p  3/2      -3.974417     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642694     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154889     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710564
          Ti     6  22   2  p  3/2     -31.287572     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387489     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702323
          Ti     6  22   3  p  3/2      -1.654096     6    18    core     -

          V      7  23   1  s  1/2    -392.050064     2     2    core     -
          V      7  23   2  s  1/2     -43.005880     2     4    core     -
          V      7  23   2  p  1/2     -36.130175
          V      7  23   2  p  3/2     -35.609885     6    10    core     -
          V      7  23   3  s  1/2      -3.949586     2    12    core     -
          V      7  23   3  p  1/2      -2.092554
          V      7  23   3  p  3/2      -2.031022     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216282     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060921     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749198
          Cr     8  24   2  p  3/2     -40.115600     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499252     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468485
          Cr     8  24   3  p  3/2      -2.391716     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39168905      -345272.329    -0.997
   1   1s1/2  1/2  -1   2    -109.39168290       345272.332     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390580       -23340.200    -1.000
   1   2s1/2  1/2  -1   2      -6.75389905        23340.198     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470145        -3544.618    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469881        -1181.781    -0.333
   1   2p1/2 -1/2   1   5      -3.99702576        -6006.191     0.333
   1   2p3/2  1/2  -2   3      -3.96469618         1181.298     0.333
   1   2p1/2  1/2   1   3      -3.99702840         6006.673    -0.333
   1   2p3/2  3/2  -2   2      -3.96469354         3544.619     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    -355.62937101     -1761355.113    -0.992
   2   1s1/2  1/2  -1   1    -355.62937093      1761355.111     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14042013      -154129.465    -0.999
   2   2s1/2  1/2  -1   2     -38.14037860       154129.692     0.999
                                                      0.227    -0.000

   2   2p3/2 -3/2  -2  10     -31.27322049       -25846.311    -0.998
   2   2p3/2 -1/2  -2   4     -31.27320958        -8616.001    -0.333
   2   2p1/2 -1/2   1   5     -31.69619687       -45067.319     0.332
   2   2p3/2  1/2  -2   3     -31.27319868         8614.885     0.333
   2   2p1/2  1/2   1   3     -31.69620756        45068.396    -0.332
   2   2p3/2  3/2  -2   2     -31.27318778        25846.349     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37656147       -21229.520    -1.000
   2   3s1/2  1/2  -1   3      -3.37644330        21229.464     1.000
                                                     -0.056     0.000

   2   3p3/2 -3/2  -2  14      -1.64416676        -2968.299    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412828         -991.433    -0.331
   2   3p1/2 -1/2   1   5      -1.69222607        -5188.386     0.331
   2   3p3/2  1/2  -2   3      -1.64408987          987.442     0.335
   2   3p1/2  1/2   1   3      -1.69226458         5192.392    -0.335
   2   3p3/2  3/2  -2   3      -1.64405152         2968.283     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.168
                                      (S)             0.169
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000060

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03720752     -2023733.360    -0.991
   3   1s1/2  1/2  -1   2    -392.03720591      2023733.402     0.991
                                                      0.042    -0.000

   3   2s1/2 -1/2  -1   7     -42.99283476      -180157.042    -0.998
   3   2s1/2  1/2  -1   3     -42.99250586       180158.852     0.998
                                                      1.810    -0.000

   3   2p3/2 -3/2  -2   9     -35.59684933       -30275.922    -0.998
   3   2p3/2 -1/2  -2   3     -35.59676302       -10096.235    -0.332
   3   2p1/2 -1/2   1   5     -36.11696942       -53009.380     0.331
   3   2p3/2  1/2  -2   3     -35.59667674        10087.821     0.333
   3   2p1/2  1/2   1   3     -36.11705390        53017.484    -0.332
   3   2p3/2  3/2  -2   3     -35.59659049        30276.228     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93913466       -25393.935    -1.000
   3   3s1/2  1/2  -1   3      -3.93828145        25393.361     1.000
                                                     -0.573     0.000

   3   3p3/2 -3/2  -2  14      -2.02126059        -3600.674    -1.000
   3   3p3/2 -1/2  -2   4      -2.02097996        -1214.211    -0.321
   3   3p1/2 -1/2   1   5      -2.08216473        -6310.385     0.321
   3   3p3/2  1/2  -2   3      -2.02070190         1186.737     0.345
   3   3p1/2  1/2   1   3      -2.08244365         6337.992    -0.345
   3   3p3/2  3/2  -2   3      -2.02042632         3600.538     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.271
                                      (S)             1.278
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000234

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20783020     -2312160.034    -0.990
   4   1s1/2  1/2  -1   2    -430.20782254      2312160.220     0.990
                                                      0.186    -0.000

   4   2s1/2 -1/2  -1   7     -48.05350970      -209106.233    -0.998
   4   2s1/2  1/2  -1   3     -48.05238008       209112.514     0.998
                                                      6.281    -0.000

   4   2p3/2 -3/2  -2   9     -40.10803318       -35186.067    -0.998
   4   2p3/2 -1/2  -2   3     -40.10773773       -11742.638    -0.331
   4   2p1/2 -1/2   1   5     -40.74104044       -61869.978     0.330
   4   2p3/2  1/2  -2   3     -40.10744255        11715.150     0.334
   4   2p1/2  1/2   1   3     -40.74132911        61896.388    -0.333
   4   2p3/2  3/2  -2   3     -40.10714764        35187.127     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49355036       -29943.814    -1.000
   4   3s1/2  1/2  -1   3      -4.49089673        29941.097     1.000
                                                     -2.717     0.000

   4   3p3/2 -3/2  -2  14      -2.38637161        -4285.417    -1.000
   4   3p3/2 -1/2  -2   4      -2.38549221        -1470.919    -0.303
   4   3p1/2 -1/2   1   5      -2.46139331        -7520.650     0.303
   4   3p3/2  1/2  -2   4      -2.38463280         1389.808     0.363
   4   3p1/2  1/2   1   4      -2.46225663         7602.374    -0.362
   4   3p3/2  3/2  -2   3      -2.38379209         4284.804     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.733
                                      (S)             3.750
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000294

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40467831      -345274.311    -0.997
   5   1s1/2  1/2  -1   2    -109.40468101       345274.315     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352545       -23347.310    -1.000
   5   2s1/2  1/2  -1   2      -6.76352760        23347.315     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441634        -3546.321    -1.000
   5   2p3/2 -1/2  -2   4      -3.97441710        -1182.037    -0.333
   5   2p1/2 -1/2   1   5      -4.00676415        -6009.358     0.333
   5   2p3/2  1/2  -2   3      -3.97441786         1182.177     0.333
   5   2p1/2  1/2   1   3      -4.00676339         6009.217    -0.333
   5   2p3/2  3/2  -2   2      -3.97441863         3546.322     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64269489     -1761354.158    -0.992
   6   1s1/2  1/2  -1   2    -355.64269211      1761354.171     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489169      -154128.979    -0.999
   6   2s1/2  1/2  -1   2     -38.15488588       154128.998     0.999
                                                      0.019    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757450       -25846.022    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757257        -8615.440    -0.333
   6   2p1/2 -1/2   1   5     -31.71056260       -45067.212     0.332
   6   2p3/2  1/2  -2   3     -31.28757065         8615.242     0.333
   6   2p1/2  1/2   1   3     -31.71056452        45067.407    -0.332
   6   2p3/2  3/2  -2   2     -31.28756873        25846.025     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749934       -21248.802    -1.000
   6   3s1/2  1/2  -1   3      -3.38747812        21248.831     1.000
                                                      0.029    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410781        -2972.730    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409995         -991.320    -0.333
   6   3p1/2 -1/2   1   5      -1.70231879        -5197.572     0.333
   6   3p3/2  1/2  -2   3      -1.65409208          990.505     0.334
   6   3p1/2  1/2   1   3      -1.70232659         5198.376    -0.334
   6   3p3/2  3/2  -2   3      -1.65408422         2972.741     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000060

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05006495     -2023733.523    -0.991
   7   1s1/2  1/2  -1   2    -392.05006330      2023733.505     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.00577592      -180158.589    -0.998
   7   2s1/2  1/2  -1   3     -43.00598324       180157.434     0.998
                                                     -1.155     0.000

   7   2p3/2 -3/2  -2   9     -35.60980432       -30276.097    -0.998
   7   2p3/2 -1/2  -2   3     -35.60985835       -10089.366    -0.333
   7   2p1/2 -1/2   1   5     -36.13020184       -53015.829     0.332
   7   2p3/2  1/2  -2   3     -35.60991239        10094.636     0.332
   7   2p1/2  1/2   1   3     -36.13014895        53010.758    -0.331
   7   2p3/2  3/2  -2   2     -35.60996644        30275.901     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.94931919       -25408.173    -1.000
   7   3s1/2  1/2  -1   3      -3.94985371        25408.563     1.000
                                                      0.390    -0.000

   7   3p3/2 -3/2  -2  14      -2.03076179        -3604.135    -1.000
   7   3p3/2 -1/2  -2   4      -2.03093446        -1192.924    -0.341
   7   3p1/2 -1/2   1   5      -2.09264186        -6339.061     0.341
   7   3p3/2  1/2  -2   3      -2.03110811         1210.077     0.326
   7   3p1/2  1/2   1   3      -2.09246762         6321.815    -0.325
   7   3p3/2  3/2  -2   3      -2.03128275         3604.230     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.779
                                      (S)            -0.783
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000118

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21627787     -2312161.758    -0.990
   8   1s1/2  1/2  -1   2    -430.21628713      2312161.454     0.990
                                                     -0.304     0.000

   8   2s1/2 -1/2  -1   7     -48.05998522      -209115.272    -0.998
   8   2s1/2  1/2  -1   3     -48.06185758       209104.846     0.998
                                                    -10.427     0.000

   8   2p3/2 -3/2  -2   9     -40.11486666       -35187.646    -0.998
   8   2p3/2 -1/2  -2   3     -40.11535481       -11706.237    -0.335
   8   2p1/2 -1/2   1   5     -40.74943737       -61905.298     0.334
   8   2p3/2  1/2  -2   3     -40.11584370        11751.762     0.331
   8   2p1/2  1/2   1   3     -40.74895931        61861.561    -0.330
   8   2p3/2  3/2  -2   3     -40.11633333        35185.885     0.998
                                                      0.027     0.000

   8   3s1/2 -1/2  -1  11      -4.49705632       -29948.024    -1.000
   8   3s1/2  1/2  -1   3      -4.50144800        29952.565     1.000
                                                      4.541    -0.000

   8   3p3/2 -3/2  -2  14      -2.38958195        -4286.677    -1.000
   8   3p3/2 -1/2  -2   4      -2.39095256        -1367.366    -0.381
   8   3p1/2 -1/2   1   5      -2.46925126        -7629.232     0.381
   8   3p3/2  1/2  -2   4      -2.39237314         1501.653     0.282
   8   3p1/2  1/2   1   4      -2.46782414         7493.919    -0.282
   8   3p3/2  3/2  -2   3      -2.39384959         4287.704     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.164
                                      (S)            -6.191
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000433


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318120766
                  INT       -0.0318120766     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000296071
                  INT       -0.0000296071     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007466
                  INT        0.0000007466     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337376687
                  INT       -0.0337376687     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000068048
                  INT       -0.0000068048     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000228794
                  INT       -0.0000228794     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106560416
                  INT       -0.0106560416     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007617464
                  INT       -0.0007617464     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000188533
                  INT        0.0000188533     RAT   1.0000000000
 IT   4  charge   DNS        0.0087910325
                  INT        0.0087910325     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012433432
                  INT       -0.0012433432     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000038801
                  INT        0.0000038801     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323661230
                  INT       -0.0323661230     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000242056
                  INT       -0.0000242056     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000987
                  INT       -0.0000000987     RAT   1.0000000001
 IT   6  charge   DNS       -0.0455664811
                  INT       -0.0455664811     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001712492
                  INT       -0.0001712492     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000083037
                  INT        0.0000083037     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332360881
                  INT       -0.0332360881     RAT   1.0000000000
 IT   7  spin     DNS        0.0002198760
                  INT        0.0002198760     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000196290
                  INT       -0.0000196290     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135090569
                  INT       -0.0135090569     RAT   1.0000000000
 IT   8  spin     DNS        0.0016941457
                  INT        0.0016941457     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000575703
                  INT       -0.0000575703     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999962355
 <SCF>:     TOTDOSEF    32.7675980447  TOTDOSEFX   32.7675980447

 <CHRDNS>:  TOTNOS       8.9999962355  DQ          -0.0000037645
 <CHRDNS>:  TOTDOS      32.7675980447  TOTDOSX     32.7675980447


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000376 els.
 E_F CORRECTION      0.00000011
 NEW FERMI ENERGY    0.69817585


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.54 s      0.00
  p    1.7074   1.5373    0.0013  -0.0003   0.00015 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0048   0.0003  -0.00048 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0011   0.0002  -0.00011  0.00000   -0.00
 sum   3.9182   2.9787    0.0073   0.0000  -0.00045 -0.00001    -0.55 v+c   -0.55
 E_band         1.28517471 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.51 s      0.17
  p    2.7904   0.6737   -0.0064   0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   16.2734   2.5999   -0.1411  -0.0017   0.00629 -0.00011    -0.02 cor    0.17
  f    0.4018   0.0668    0.0011   0.0002  -0.00010  0.00000   -0.00
 sum  19.6703   3.9028   -0.1467  -0.0016   0.00628 -0.00011    -0.54 v+c   -0.38
 E_band         2.20318753 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0002   0.00000  0.00000    -1.32 s      1.28
  p    2.6292   0.7385   -0.0045  -0.0002   0.00011 -0.00001    -0.01 ns    -0.01
  d   18.6073   3.5896   -0.1114  -0.0129   0.00323  0.00019     0.10 cor    1.27
  f    0.3864   0.0636    0.0011   0.0002  -0.00010  0.00000   -0.00
 sum  21.8227   4.9964   -0.1150  -0.0132   0.00323  0.00019    -1.23 v+c    0.04
 E_band         2.85271364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0005   0.00000  0.00000    -2.78 s      3.75
  p    2.5783   0.7775   -0.0033  -0.0006   0.00011 -0.00000     0.00 ns    -0.02
  d   18.6010   4.6015    0.0751  -0.0366  -0.01126  0.00034     0.28 cor    3.73
  f    0.3718   0.0607    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum  21.7513   6.0763    0.0727  -0.0375  -0.01126  0.00034    -2.50 v+c    1.23
 E_band         3.49323403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0010   0.0001  -0.00000 -0.00000     0.41 s      0.01
  p    1.6597   1.5402    0.0021  -0.0000  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0031  -0.0004   0.00033 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum   4.2090   3.0034   -0.0008  -0.0005   0.00031  0.00000     0.42 v+c    0.42
 E_band         1.27274234 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0011  -0.0000  -0.00000  0.00000    -0.10 s      0.06
  p    2.4273   0.7100    0.0019  -0.0003  -0.00007  0.00001     0.01 ns    -0.00
  d   13.3558   2.5929    0.0729  -0.0005  -0.00324  0.00005     0.01 cor    0.06
  f    0.4032   0.0680   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  16.4203   3.9262    0.0750  -0.0010  -0.00326  0.00006    -0.08 v+c   -0.02
 E_band         2.17287414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0011   0.0001  -0.00000 -0.00000     0.53 s     -0.78
  p    2.3117   0.7705    0.0018  -0.0002  -0.00008  0.00000     0.00 ns     0.00
  d   17.8278   3.5863    0.1129   0.0075  -0.00299 -0.00016    -0.07 cor   -0.78
  f    0.3869   0.0649   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  20.7603   5.0181    0.1150   0.0073  -0.00302 -0.00016     0.46 v+c   -0.32
 E_band         2.81792780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0010   0.0006  -0.00000 -0.00000     3.69 s     -6.19
  p    2.2892   0.8041    0.0007   0.0007  -0.00005 -0.00000    -0.01 ns     0.03
  d   21.0813   4.6066    0.0239   0.0601   0.02249 -0.00074    -0.53 cor   -6.16
  f    0.3716   0.0620   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum  23.9804   6.0987    0.0249   0.0612   0.02249 -0.00074     3.15 v+c   -3.01
 E_band         3.46719244 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7676   9.0000             0.0032           -0.00009
 E_band         4.88933354 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978661248084588     
 <SCF>:   QEL    21.902799188111430     
 <SCF>:   QEL    22.996360731163790     
 <SCF>:   QEL    24.076336848710554     
 <SCF>:   QEL    13.003441253905889     
 <SCF>:   QEL    21.926225584395585     
 <SCF>:   QEL    23.018118709227039     
 <SCF>:   QEL    24.098694345228459     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943363

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  1.4151D-05     B =  1.0726D-05
     rms-error for type  2:  V =  3.5231D-05     B =  1.5490D-05
     rms-error for type  3:  V =  9.4971D-06     B =  4.7409D-05
     rms-error for type  4:  V =  2.9532D-05     B =  1.3767D-04
     rms-error for type  5:  V =  2.3265D-05     B =  1.8890D-05
     rms-error for type  6:  V =  2.6737D-05     B =  4.9308D-05
     rms-error for type  7:  V =  9.5238D-06     B =  9.8730D-05
     rms-error for type  8:  V =  2.8994D-05     B =  2.7321D-04
     iter.  63     average:  V =  3.5231D-05     B =  2.7321D-04

     execution time for last iteration        11.054 sec


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


 *******************************************************************************
  63 ERR 0.352E-04 0.273E-03 EF  0.69818  0.00000 D  32.768 M   0.0032  -0.0001
     ETOT      -3090.29943363    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391686     2     2    core     -
          Al     1  13   2  s  1/2      -6.753901     2     4    core     -
          Al     1  13   2  p  1/2      -3.997026
          Al     1  13   2  p  3/2      -3.964697     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629390     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140408     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696212
          Ti     2  22   2  p  3/2     -31.273214     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376503     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692246
          Ti     2  22   3  p  3/2      -1.644110     6    18    core     -

          V      3  23   1  s  1/2    -392.037222     2     2    core     -
          V      3  23   2  s  1/2     -42.992676     2     4    core     -
          V      3  23   2  p  1/2     -36.117019
          V      3  23   2  p  3/2     -35.596727     6    10    core     -
          V      3  23   3  s  1/2      -3.938708     2    12    core     -
          V      3  23   3  p  1/2      -2.082302
          V      3  23   3  p  3/2      -2.020844     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207854     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052955     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741197
          Cr     4  24   2  p  3/2     -40.107603     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492224     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461806
          Cr     4  24   3  p  3/2      -2.385082     6    18    core     -

          Al     5  13   1  s  1/2    -109.404680     2     2    core     -
          Al     5  13   2  s  1/2      -6.763527     2     4    core     -
          Al     5  13   2  p  1/2      -4.006764
          Al     5  13   2  p  3/2      -3.974418     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642708     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154894     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387489     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702323
          Ti     6  22   3  p  3/2      -1.654097     6    18    core     -

          V      7  23   1  s  1/2    -392.050077     2     2    core     -
          V      7  23   2  s  1/2     -43.005884     2     4    core     -
          V      7  23   2  p  1/2     -36.130181
          V      7  23   2  p  3/2     -35.609891     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092554
          V      7  23   3  p  3/2      -2.031023     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216312     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060933     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749212
          Cr     8  24   2  p  3/2     -40.115614     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499254     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468486
          Cr     8  24   3  p  3/2      -2.391717     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39168895      -345272.330    -0.997
   1   1s1/2  1/2  -1   2    -109.39168314       345272.333     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390453       -23340.202    -1.000
   1   2s1/2  1/2  -1   2      -6.75389815        23340.199     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470024        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469775        -1181.768    -0.333
   1   2p1/2 -1/2   1   5      -3.99702485        -6006.205     0.333
   1   2p3/2  1/2  -2   3      -3.96469527         1181.312     0.333
   1   2p1/2  1/2   1   3      -3.99702734         6006.661    -0.333
   1   2p3/2  3/2  -2   2      -3.96469278         3544.619     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (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    -355.62939034     -1761355.127    -0.992
   2   1s1/2  1/2  -1   1    -355.62939028      1761355.126     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14042751      -154129.491    -0.999
   2   2s1/2  1/2  -1   2     -38.14038779       154129.708     0.999
                                                      0.217    -0.000

   2   2p3/2 -3/2  -2  10     -31.27322930       -25846.316    -0.998
   2   2p3/2 -1/2  -2   4     -31.27321887        -8615.978    -0.333
   2   2p1/2 -1/2   1   5     -31.69620673       -45067.351     0.332
   2   2p3/2  1/2  -2   3     -31.27320845         8614.912     0.333
   2   2p1/2  1/2   1   3     -31.69621694        45068.381    -0.332
   2   2p3/2  3/2  -2   2     -31.27319803        25846.353     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37655950       -21229.528    -1.000
   2   3s1/2  1/2  -1   3      -3.37644648        21229.474     1.000
                                                     -0.054     0.000

   2   3p3/2 -3/2  -2  14      -1.64416470        -2968.301    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412790         -991.346    -0.331
   2   3p1/2 -1/2   1   5      -1.69222737        -5188.477     0.331
   2   3p3/2  1/2  -2   3      -1.64409116          987.529     0.335
   2   3p1/2  1/2   1   3      -1.69226421         5192.309    -0.335
   2   3p3/2  3/2  -2   3      -1.64405447         2968.285     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.160
                                      (S)             0.162
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000058

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03722280     -2023733.374    -0.991
   3   1s1/2  1/2  -1   2    -392.03722128      2023733.414     0.991
                                                      0.040    -0.000

   3   2s1/2 -1/2  -1   7     -42.99283337      -180157.099    -0.998
   3   2s1/2  1/2  -1   3     -42.99251873       180158.831     0.998
                                                      1.732    -0.000

   3   2p3/2 -3/2  -2   9     -35.59685055       -30275.932    -0.998
   3   2p3/2 -1/2  -2   3     -35.59676799       -10096.054    -0.332
   3   2p1/2 -1/2   1   5     -36.11697816       -53009.564     0.331
   3   2p3/2  1/2  -2   3     -35.59668545        10088.005     0.333
   3   2p1/2  1/2   1   3     -36.11705898        53017.316    -0.332
   3   2p3/2  3/2  -2   3     -35.59660295        30276.226     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93911634       -25393.927    -1.000
   3   3s1/2  1/2  -1   3      -3.93830016        25393.378     1.000
                                                     -0.549     0.000

   3   3p3/2 -3/2  -2  14      -2.02124268        -3600.672    -1.000
   3   3p3/2 -1/2  -2   4      -2.02097434        -1213.592    -0.322
   3   3p1/2 -1/2   1   5      -2.08217078        -6311.009     0.321
   3   3p3/2  1/2  -2   3      -2.02070835         1187.311     0.345
   3   3p1/2  1/2   1   3      -2.08243760         6337.417    -0.345
   3   3p3/2  3/2  -2   3      -2.02044463         3600.542     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.216
                                      (S)             1.223
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000224

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785773     -2312160.064    -0.990
   4   1s1/2  1/2  -1   2    -430.20785042      2312160.241     0.990
                                                      0.177    -0.000

   4   2s1/2 -1/2  -1   7     -48.05349135      -209106.428    -0.998
   4   2s1/2  1/2  -1   3     -48.05241966       209112.387     0.998
                                                      5.959    -0.000

   4   2p3/2 -3/2  -2   9     -40.10802307       -35186.102    -0.998
   4   2p3/2 -1/2  -2   3     -40.10774278       -11741.933    -0.331
   4   2p1/2 -1/2   1   5     -40.74106056       -61870.671     0.330
   4   2p3/2  1/2  -2   3     -40.10746273        11715.855     0.334
   4   2p1/2  1/2   1   3     -40.74133443        61895.728    -0.333
   4   2p3/2  3/2  -2   3     -40.10718292        35187.108     0.998
                                                     -0.015    -0.000

   4   3s1/2 -1/2  -1  11      -4.49348274       -29943.755    -1.000
   4   3s1/2  1/2  -1   3      -4.49096561        29941.174     1.000
                                                     -2.582     0.000

   4   3p3/2 -3/2  -2  14      -2.38630582        -4285.404    -1.000
   4   3p3/2 -1/2  -2   4      -2.38547266        -1468.629    -0.304
   4   3p1/2 -1/2   1   5      -2.46141422        -7522.958     0.304
   4   3p3/2  1/2  -2   4      -2.38465747         1391.698     0.361
   4   3p1/2  1/2   1   4      -2.46223314         7600.471    -0.361
   4   3p3/2  3/2  -2   3      -2.38385912         4284.821     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.538
                                      (S)             3.554
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000278

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40467883      -345274.311    -0.997
   5   1s1/2  1/2  -1   2    -109.40468142       345274.315     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352618       -23347.311    -1.000
   5   2s1/2  1/2  -1   2      -6.76352825        23347.315     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441707        -3546.321    -1.000
   5   2p3/2 -1/2  -2   4      -3.97441781        -1182.039    -0.333
   5   2p1/2 -1/2   1   5      -4.00676483        -6009.356     0.333
   5   2p3/2  1/2  -2   3      -3.97441855         1182.175     0.333
   5   2p1/2  1/2   1   3      -4.00676409         6009.219    -0.333
   5   2p3/2  3/2  -2   2      -3.97441929         3546.322     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    -355.64270931     -1761354.170    -0.992
   6   1s1/2  1/2  -1   2    -355.64270664      1761354.182     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489687      -154128.997    -0.999
   6   2s1/2  1/2  -1   2     -38.15489180       154129.012     0.999
                                                      0.015    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758072       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757900        -8615.430    -0.333
   6   2p1/2 -1/2   1   5     -31.71056931       -45067.229     0.332
   6   2p3/2  1/2  -2   7     -31.28757729         8615.254     0.333
   6   2p1/2  1/2   1   3     -31.71057102        45067.403    -0.332
   6   2p3/2  3/2  -2   2     -31.28757557        25846.028     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749876       -21248.807    -1.000
   6   3s1/2  1/2  -1   3      -3.38747990        21248.835     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410712        -2972.731    -1.000
   6   3p3/2 -1/2  -2   3      -1.65410007         -991.278    -0.333
   6   3p1/2 -1/2   1   5      -1.70231975        -5197.616     0.333
   6   3p3/2  1/2  -2   3      -1.65409303          990.547     0.334
   6   3p1/2  1/2   1   3      -1.70232673         5198.336    -0.333
   6   3p3/2  3/2  -2   3      -1.65408598         2972.742     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000056

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05007818     -2023733.535    -0.991
   7   1s1/2  1/2  -1   2    -392.05007659      2023733.517     0.991
                                                     -0.017     0.000

   7   2s1/2 -1/2  -1   7     -43.00578461      -180158.582    -0.998
   7   2s1/2  1/2  -1   3     -43.00598374       180157.473     0.998
                                                     -1.109     0.000

   7   2p3/2 -3/2  -2   9     -35.60981308       -30276.097    -0.998
   7   2p3/2 -1/2  -2   3     -35.60986498       -10089.471    -0.333
   7   2p1/2 -1/2   1   5     -36.13020643       -53015.735     0.332
   7   2p3/2  1/2  -2   3     -35.60991688        10094.533     0.332
   7   2p1/2  1/2   1   3     -36.13015563        53010.864    -0.331
   7   2p3/2  3/2  -2   2     -35.60996880        30275.909     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.94933007       -25408.183    -1.000
   7   3s1/2  1/2  -1   3      -3.94984353        25408.558     1.000
                                                      0.374    -0.000

   7   3p3/2 -3/2  -2  14      -2.03077242        -3604.138    -1.000
   7   3p3/2 -1/2  -2   4      -2.03093833        -1193.254    -0.340
   7   3p1/2 -1/2   1   5      -2.09263873        -6338.730     0.340
   7   3p3/2  1/2  -2   3      -2.03110514         1209.731     0.326
   7   3p1/2  1/2   1   3      -2.09247135         6322.164    -0.326
   7   3p3/2  3/2  -2   3      -2.03127286         3604.229     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.748
                                      (S)            -0.752
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000114

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21630713     -2312161.776    -0.990
   8   1s1/2  1/2  -1   2    -430.21631588      2312161.487     0.990
                                                     -0.289     0.000

   8   2s1/2 -1/2  -1   7     -48.06004341      -209115.049    -0.998
   8   2s1/2  1/2  -1   3     -48.06182327       209105.138     0.998
                                                     -9.912     0.000

   8   2p3/2 -3/2  -2   9     -40.11491679       -35187.610    -0.998
   8   2p3/2 -1/2  -2   3     -40.11538086       -11707.357    -0.335
   8   2p1/2 -1/2   1   5     -40.74943955       -61904.239     0.334
   8   2p3/2  1/2  -2   3     -40.11584559        11750.632     0.331
   8   2p1/2  1/2   1   3     -40.74898510        61862.663    -0.330
   8   2p3/2  3/2  -2   3     -40.11631099        35185.936     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.49716622       -29948.150    -1.000
   8   3s1/2  1/2  -1   3      -4.50134135        29952.463     1.000
                                                      4.312    -0.000

   8   3p3/2 -3/2  -2  14      -2.38968862        -4286.705    -1.000
   8   3p3/2 -1/2  -2   4      -2.39099408        -1370.160    -0.379
   8   3p1/2 -1/2   1   5      -2.46921266        -7626.417     0.379
   8   3p3/2  1/2  -2   4      -2.39234484         1497.814     0.285
   8   3p1/2  1/2   1   4      -2.46785569         7497.788    -0.285
   8   3p3/2  3/2  -2   3      -2.39374595         4287.681     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.863
                                      (S)            -5.888
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000412


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318121411
                  INT       -0.0318121411     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000282730
                  INT       -0.0000282730     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007134
                  INT        0.0000007134     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337365883
                  INT       -0.0337365883     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000060305
                  INT       -0.0000060305     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000218051
                  INT       -0.0000218051     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106557521
                  INT       -0.0106557521     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007253424
                  INT       -0.0007253424     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000179495
                  INT        0.0000179495     RAT   1.0000000000
 IT   4  charge   DNS        0.0087917578
                  INT        0.0087917578     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011818057
                  INT       -0.0011818057     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000037256
                  INT        0.0000037256     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323661043
                  INT       -0.0323661043     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000230592
                  INT       -0.0000230592     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000972
                  INT       -0.0000000972     RAT   0.9999999997
 IT   6  charge   DNS       -0.0455662086
                  INT       -0.0455662086     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001632499
                  INT       -0.0001632499     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000078781
                  INT        0.0000078781     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332363379
                  INT       -0.0332363379     RAT   1.0000000000
 IT   7  spin     DNS        0.0002092525
                  INT        0.0002092525     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000187281
                  INT       -0.0000187281     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135097788
                  INT       -0.0135097788     RAT   1.0000000000
 IT   8  spin     DNS        0.0016099108
                  INT        0.0016099108     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000547493
                  INT       -0.0000547493     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000040767
 <SCF>:     TOTDOSEF    32.7675496372  TOTDOSEFX   32.7675496372

 <CHRDNS>:  TOTNOS       9.0000040767  DQ           0.0000040767
 <CHRDNS>:  TOTDOS      32.7675496372  TOTDOSX     32.7675496372


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000408 els.
 E_F CORRECTION     -0.00000012
 NEW FERMI ENERGY    0.69817573


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.52 s      0.00
  p    1.7074   1.5373    0.0012  -0.0002   0.00014 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0045   0.0003  -0.00046 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0011   0.0002  -0.00011  0.00000   -0.00
 sum   3.9182   2.9787    0.0069   0.0000  -0.00043 -0.00001    -0.52 v+c   -0.52
 E_band         1.28517360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.49 s      0.16
  p    2.7904   0.6737   -0.0061   0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   16.2733   2.5999   -0.1343  -0.0017   0.00598 -0.00010    -0.02 cor    0.16
  f    0.4018   0.0668    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.6702   3.9028   -0.1396  -0.0015   0.00597 -0.00011    -0.52 v+c   -0.36
 E_band         2.20318678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0002   0.00000  0.00000    -1.26 s      1.22
  p    2.6292   0.7385   -0.0044  -0.0002   0.00010 -0.00001    -0.01 ns    -0.01
  d   18.6072   3.5896   -0.1059  -0.0123   0.00306  0.00018     0.09 cor    1.22
  f    0.3864   0.0636    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum  21.8225   4.9964   -0.1095  -0.0126   0.00306  0.00018    -1.17 v+c    0.04
 E_band         2.85271227 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0005   0.00000  0.00000    -2.64 s      3.55
  p    2.5783   0.7775   -0.0032  -0.0006   0.00010 -0.00000     0.00 ns    -0.02
  d   18.6010   4.6015    0.0709  -0.0347  -0.01067  0.00033     0.27 cor    3.54
  f    0.3718   0.0607    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  21.7514   6.0763    0.0685  -0.0356  -0.01067  0.00032    -2.37 v+c    1.17
 E_band         3.49323676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0010   0.0001  -0.00000 -0.00000     0.39 s      0.01
  p    1.6597   1.5402    0.0020  -0.0000  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0030  -0.0004   0.00031 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum   4.2090   3.0034   -0.0008  -0.0004   0.00029  0.00000     0.39 v+c    0.40
 E_band         1.27274268 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0010  -0.0000  -0.00000  0.00000    -0.10 s      0.06
  p    2.4272   0.7100    0.0017  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   13.3557   2.5929    0.0692  -0.0004  -0.00307  0.00005     0.01 cor    0.05
  f    0.4032   0.0680   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  16.4202   3.9262    0.0713  -0.0009  -0.00309  0.00005    -0.08 v+c   -0.02
 E_band         2.17287427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0010   0.0001  -0.00000 -0.00000     0.50 s     -0.75
  p    2.3117   0.7705    0.0017  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d   17.8276   3.5863    0.1074   0.0072  -0.00283 -0.00015    -0.07 cor   -0.75
  f    0.3869   0.0649   -0.0008  -0.0001   0.00005 -0.00000    0.00
 sum  20.7601   5.0181    0.1093   0.0070  -0.00286 -0.00015     0.44 v+c   -0.31
 E_band         2.81792739 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0009   0.0006  -0.00000 -0.00000     3.51 s     -5.89
  p    2.2892   0.8041    0.0006   0.0006  -0.00005 -0.00000    -0.01 ns     0.03
  d   21.0818   4.6066    0.0228   0.0571   0.02139 -0.00070    -0.51 cor   -5.86
  f    0.3716   0.0620   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum  23.9809   6.0987    0.0237   0.0582   0.02138 -0.00070     3.00 v+c   -2.87
 E_band         3.46719786 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7675   9.0000             0.0031           -0.00009
 E_band         4.88933471 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978657949443933     
 <SCF>:   QEL    21.902797124699308     
 <SCF>:   QEL    22.996359510281724     
 <SCF>:   QEL    24.076339617860558     
 <SCF>:   QEL    13.003443102945276     
 <SCF>:   QEL    21.926225757201106     
 <SCF>:   QEL    23.018119338806013     
 <SCF>:   QEL    24.098696588235292     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943366

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  3.4277D-05     B =  1.2422D-05
     rms-error for type  2:  V =  6.0928D-05     B =  1.7301D-05
     rms-error for type  3:  V =  1.0529D-05     B =  4.9924D-05
     rms-error for type  4:  V =  7.4646D-05     B =  1.1822D-04
     rms-error for type  5:  V =  2.3687D-05     B =  1.5772D-05
     rms-error for type  6:  V =  3.8648D-05     B =  4.3028D-05
     rms-error for type  7:  V =  1.2380D-05     B =  1.0018D-04
     rms-error for type  8:  V =  3.5173D-05     B =  2.6966D-04
     iter.  64     average:  V =  7.4646D-05     B =  2.6966D-04

     execution time for last iteration        11.056 sec


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


 *******************************************************************************
  64 ERR 0.746E-04 0.270E-03 EF  0.69818 -0.00000 D  32.768 M   0.0031  -0.0001
     ETOT      -3090.29943366    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391687     2     2    core     -
          Al     1  13   2  s  1/2      -6.753901     2     4    core     -
          Al     1  13   2  p  1/2      -3.997026
          Al     1  13   2  p  3/2      -3.964697     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629394     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140409     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696214
          Ti     2  22   2  p  3/2     -31.273215     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376503     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692246
          Ti     2  22   3  p  3/2      -1.644110     6    18    core     -

          V      3  23   1  s  1/2    -392.037226     2     2    core     -
          V      3  23   2  s  1/2     -42.992678     2     4    core     -
          V      3  23   2  p  1/2     -36.117021
          V      3  23   2  p  3/2     -35.596729     6    10    core     -
          V      3  23   3  s  1/2      -3.938709     2    12    core     -
          V      3  23   3  p  1/2      -2.082302
          V      3  23   3  p  3/2      -2.020844     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207860     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052959     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741201
          Cr     4  24   2  p  3/2     -40.107606     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492225     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461807
          Cr     4  24   3  p  3/2      -2.385083     6    18    core     -

          Al     5  13   1  s  1/2    -109.404681     2     2    core     -
          Al     5  13   2  s  1/2      -6.763528     2     4    core     -
          Al     5  13   2  p  1/2      -4.006765
          Al     5  13   2  p  3/2      -3.974419     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642711     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154896     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710572
          Ti     6  22   2  p  3/2     -31.287580     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387490     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702324
          Ti     6  22   3  p  3/2      -1.654097     6    18    core     -

          V      7  23   1  s  1/2    -392.050081     2     2    core     -
          V      7  23   2  s  1/2     -43.005886     2     4    core     -
          V      7  23   2  p  1/2     -36.130183
          V      7  23   2  p  3/2     -35.609893     6    10    core     -
          V      7  23   3  s  1/2      -3.949587     2    12    core     -
          V      7  23   3  p  1/2      -2.092554
          V      7  23   3  p  3/2      -2.031023     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216318     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060937     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749215
          Cr     8  24   2  p  3/2     -40.115618     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499254     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468487
          Cr     8  24   3  p  3/2      -2.391718     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39168936      -345272.331    -0.997
   1   1s1/2  1/2  -1   2    -109.39168364       345272.334     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390452       -23340.202    -1.000
   1   2s1/2  1/2  -1   2      -6.75389824        23340.200     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470024        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469779        -1181.764    -0.333
   1   2p1/2 -1/2   1   5      -3.99702494        -6006.209     0.333
   1   2p3/2  1/2  -2   3      -3.96469535         1181.315     0.333
   1   2p1/2  1/2   1   3      -3.99702738         6006.657    -0.333
   1   2p3/2  3/2  -2   2      -3.96469290         3544.619     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    -355.62939360     -1761355.129    -0.992
   2   1s1/2  1/2  -1   1    -355.62939354      1761355.128     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14042873      -154129.496    -0.999
   2   2s1/2  1/2  -1   2     -38.14038957       154129.710     0.999
                                                      0.214    -0.000

   2   2p3/2 -3/2  -2  10     -31.27323078       -25846.317    -0.998
   2   2p3/2 -1/2  -2   4     -31.27322050        -8615.971    -0.333
   2   2p1/2 -1/2   1   5     -31.69620851       -45067.360     0.332
   2   2p3/2  1/2  -2   3     -31.27321022         8614.919     0.333
   2   2p1/2  1/2   1   3     -31.69621858        45068.375    -0.332
   2   2p3/2  3/2  -2   2     -31.27319995        25846.354     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37655896       -21229.529    -1.000
   2   3s1/2  1/2  -1   3      -3.37644752        21229.476     1.000
                                                     -0.053     0.000

   2   3p3/2 -3/2  -2  14      -1.64416416        -2968.301    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412787         -991.319    -0.331
   2   3p1/2 -1/2   1   5      -1.69222786        -5188.504     0.331
   2   3p3/2  1/2  -2   3      -1.64409164          987.555     0.335
   2   3p1/2  1/2   1   3      -1.69226419         5192.283    -0.335
   2   3p3/2  3/2  -2   3      -1.64405546         2968.286     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.158
                                      (S)             0.159
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000057

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03722635     -2023733.377    -0.991
   3   1s1/2  1/2  -1   2    -392.03722485      2023733.416     0.991
                                                      0.039    -0.000

   3   2s1/2 -1/2  -1   7     -42.99283300      -180157.115    -0.998
   3   2s1/2  1/2  -1   3     -42.99252268       180158.823     0.998
                                                      1.708    -0.000

   3   2p3/2 -3/2  -2   9     -35.59685085       -30275.935    -0.998
   3   2p3/2 -1/2  -2   3     -35.59676942       -10095.999    -0.332
   3   2p1/2 -1/2   1   5     -36.11698073       -53009.619     0.331
   3   2p3/2  1/2  -2   3     -35.59668802        10088.060     0.333
   3   2p1/2  1/2   1   3     -36.11706044        53017.264    -0.332
   3   2p3/2  3/2  -2   3     -35.59660664        30276.225     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93911110       -25393.925    -1.000
   3   3s1/2  1/2  -1   3      -3.93830611        25393.383     1.000
                                                     -0.541     0.000

   3   3p3/2 -3/2  -2  14      -2.02123754        -3600.672    -1.000
   3   3p3/2 -1/2  -2   4      -2.02097291        -1213.405    -0.322
   3   3p1/2 -1/2   1   5      -2.08217289        -6311.197     0.322
   3   3p3/2  1/2  -2   3      -2.02071056         1187.484     0.345
   3   3p1/2  1/2   1   3      -2.08243604         6337.244    -0.344
   3   3p3/2  3/2  -2   3      -2.02045043         3600.543     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.199
                                      (S)             1.206
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000221

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20786399     -2312160.070    -0.990
   4   1s1/2  1/2  -1   2    -430.20785679      2312160.244     0.990
                                                      0.174    -0.000

   4   2s1/2 -1/2  -1   7     -48.05348585      -209106.483    -0.998
   4   2s1/2  1/2  -1   3     -48.05243130       209112.347     0.998
                                                      5.864    -0.000

   4   2p3/2 -3/2  -2   9     -40.10801981       -35186.112    -0.998
   4   2p3/2 -1/2  -2   3     -40.10774401       -11741.724    -0.331
   4   2p1/2 -1/2   1   5     -40.74106623       -61870.875     0.330
   4   2p3/2  1/2  -2   3     -40.10746843        11716.063     0.334
   4   2p1/2  1/2   1   3     -40.74133572        61895.531    -0.333
   4   2p3/2  3/2  -2   3     -40.10719310        35187.102     0.998
                                                     -0.015    -0.000

   4   3s1/2 -1/2  -1  11      -4.49346302       -29943.739    -1.000
   4   3s1/2  1/2  -1   3      -4.49098625        29941.198     1.000
                                                     -2.541     0.000

   4   3p3/2 -3/2  -2  14      -2.38628661        -4285.400    -1.000
   4   3p3/2 -1/2  -2   4      -2.38546710        -1467.955    -0.305
   4   3p1/2 -1/2   1   5      -2.46142066        -7523.639     0.305
   4   3p3/2  1/2  -2   4      -2.38466497         1392.259     0.361
   4   3p1/2  1/2   1   4      -2.46222645         7599.908    -0.360
   4   3p3/2  3/2  -2   3      -2.38387916         4284.826     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.481
                                      (S)             3.496
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000274

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40467971      -345274.311    -0.997
   5   1s1/2  1/2  -1   2    -109.40468227       345274.315     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352677       -23347.311    -1.000
   5   2s1/2  1/2  -1   2      -6.76352881        23347.316     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441767        -3546.321    -1.000
   5   2p3/2 -1/2  -2   4      -3.97441840        -1182.040    -0.333
   5   2p1/2 -1/2   1   5      -4.00676541        -6009.355     0.333
   5   2p3/2  1/2  -2   3      -3.97441912         1182.174     0.333
   5   2p1/2  1/2   1   3      -4.00676468         6009.220    -0.333
   5   2p3/2  3/2  -2   2      -3.97441985         3546.322     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    -355.64271232     -1761354.172    -0.992
   6   1s1/2  1/2  -1   2    -355.64270968      1761354.184     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489819      -154129.000    -0.999
   6   2s1/2  1/2  -1   2     -38.15489327       154129.015     0.999
                                                      0.014    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758222       -25846.027    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758055        -8615.428    -0.333
   6   2p1/2 -1/2   1   5     -31.71057092       -45067.233     0.332
   6   2p3/2  1/2  -2   2     -31.28757888         8615.257     0.333
   6   2p1/2  1/2   1   2     -31.71057258        45067.402    -0.332
   6   2p3/2  3/2  -2   2     -31.28757722        25846.029     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749887       -21248.808    -1.000
   6   3s1/2  1/2  -1   3      -3.38748055        21248.836     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410720        -2972.732    -1.000
   6   3p3/2 -1/2  -2   3      -1.65410034         -991.268    -0.333
   6   3p1/2 -1/2   1   5      -1.70232020        -5197.627     0.333
   6   3p3/2  1/2  -2   3      -1.65409348          990.557     0.334
   6   3p1/2  1/2   1   3      -1.70232701         5198.326    -0.333
   6   3p3/2  3/2  -2   3      -1.65408662         2972.742     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000055

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008155     -2023733.537    -0.991
   7   1s1/2  1/2  -1   2    -392.05007998      2023733.520     0.991
                                                     -0.017     0.000

   7   2s1/2 -1/2  -1   7     -43.00578749      -180158.579    -0.998
   7   2s1/2  1/2  -1   3     -43.00598415       180157.484     0.998
                                                     -1.095     0.000

   7   2p3/2 -3/2  -2   9     -35.60981590       -30276.096    -0.998
   7   2p3/2 -1/2  -2   3     -35.60986715       -10089.503    -0.333
   7   2p1/2 -1/2   1   5     -36.13020798       -53015.707     0.332
   7   2p3/2  1/2  -2   3     -35.60991841        10094.502     0.332
   7   2p1/2  1/2   1   3     -36.13015781        53010.896    -0.332
   7   2p3/2  3/2  -2   2     -35.60996968        30275.911     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94933364       -25408.187    -1.000
   7   3s1/2  1/2  -1   3      -3.94984073        25408.557     1.000
                                                      0.370    -0.000

   7   3p3/2 -3/2  -2  14      -2.03077588        -3604.139    -1.000
   7   3p3/2 -1/2  -2   4      -2.03093975        -1193.353    -0.340
   7   3p1/2 -1/2   1   5      -2.09263804        -6338.631     0.340
   7   3p3/2  1/2  -2   3      -2.03110449         1209.626     0.326
   7   3p1/2  1/2   1   3      -2.09247273         6322.269    -0.326
   7   3p3/2  3/2  -2   3      -2.03127013         3604.229     1.000
                                                      0.001    -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: -0.00000112

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21631373     -2312161.778    -0.990
   8   1s1/2  1/2  -1   2    -430.21632234      2312161.494     0.990
                                                     -0.285     0.000

   8   2s1/2 -1/2  -1   7     -48.06006036      -209114.980    -0.998
   8   2s1/2  1/2  -1   3     -48.06181289       209105.221     0.998
                                                     -9.759     0.000

   8   2p3/2 -3/2  -2   9     -40.11493117       -35187.599    -0.998
   8   2p3/2 -1/2  -2   3     -40.11538812       -11707.687    -0.335
   8   2p1/2 -1/2   1   5     -40.74943974       -61903.925     0.333
   8   2p3/2  1/2  -2   3     -40.11584571        11750.298     0.331
   8   2p1/2  1/2   1   3     -40.74899227        61862.987    -0.330
   8   2p3/2  3/2  -2   3     -40.11630395        35185.951     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.49719889       -29948.188    -1.000
   8   3s1/2  1/2  -1   3      -4.50131000        29952.433     1.000
                                                      4.246    -0.000

   8   3p3/2 -3/2  -2  14      -2.38972032        -4286.714    -1.000
   8   3p3/2 -1/2  -2   4      -2.39100646        -1370.992    -0.378
   8   3p1/2 -1/2   1   5      -2.46920145        -7625.579     0.378
   8   3p3/2  1/2  -2   4      -2.39233656         1496.684     0.286
   8   3p1/2  1/2   1   4      -2.46786523         7498.927    -0.285
   8   3p3/2  3/2  -2   3      -2.39371545         4287.674     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.773
                                      (S)            -5.799
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000406


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318121537
                  INT       -0.0318121537     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000278730
                  INT       -0.0000278730     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007035
                  INT        0.0000007035     RAT   1.0000000001
 IT   2  charge   DNS       -0.0337362603
                  INT       -0.0337362603     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000058221
                  INT       -0.0000058221     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000214859
                  INT       -0.0000214859     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106556513
                  INT       -0.0106556513     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007145223
                  INT       -0.0007145223     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000176799
                  INT        0.0000176799     RAT   1.0000000000
 IT   4  charge   DNS        0.0087919872
                  INT        0.0087919872     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011635855
                  INT       -0.0011635855     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000036771
                  INT        0.0000036771     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323660939
                  INT       -0.0323660939     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000227184
                  INT       -0.0000227184     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000966
                  INT       -0.0000000966     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455661143
                  INT       -0.0455661143     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001608790
                  INT       -0.0001608790     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077531
                  INT        0.0000077531     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332364060
                  INT       -0.0332364060     RAT   1.0000000000
 IT   7  spin     DNS        0.0002061100
                  INT        0.0002061100     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000184605
                  INT       -0.0000184605     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135100009
                  INT       -0.0135100009     RAT   1.0000000000
 IT   8  spin     DNS        0.0015849959
                  INT        0.0015849959     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000539150
                  INT       -0.0000539150     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000058073
 <SCF>:     TOTDOSEF    32.7675557559  TOTDOSEFX   32.7675557559

 <CHRDNS>:  TOTNOS       9.0000058073  DQ           0.0000058073
 <CHRDNS>:  TOTDOS      32.7675557559  TOTDOSX     32.7675557559


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000581 els.
 E_F CORRECTION     -0.00000018
 NEW FERMI ENERGY    0.69817555


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.51 s      0.00
  p    1.7074   1.5373    0.0012  -0.0002   0.00014 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0045   0.0003  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0010   0.0002  -0.00011  0.00000   -0.00
 sum   3.9182   2.9787    0.0068   0.0000  -0.00042 -0.00001    -0.51 v+c   -0.51
 E_band         1.28517298 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0003  -0.0001   0.00000  0.00000    -0.48 s      0.16
  p    2.7904   0.6737   -0.0060   0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   16.2733   2.5999   -0.1323  -0.0016   0.00589 -0.00010    -0.02 cor    0.16
  f    0.4018   0.0668    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.6701   3.9028   -0.1375  -0.0015   0.00588 -0.00011    -0.51 v+c   -0.35
 E_band         2.20318648 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0002   0.00000  0.00000    -1.24 s      1.21
  p    2.6292   0.7385   -0.0043  -0.0002   0.00010 -0.00001    -0.01 ns    -0.01
  d   18.6071   3.5896   -0.1043  -0.0122   0.00301  0.00018     0.09 cor    1.20
  f    0.3864   0.0636    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  21.8224   4.9964   -0.1078  -0.0124   0.00302  0.00017    -1.16 v+c    0.04
 E_band         2.85271173 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0004   0.00000  0.00000    -2.60 s      3.50
  p    2.5783   0.7775   -0.0032  -0.0006   0.00010 -0.00000     0.00 ns    -0.02
  d   18.6010   4.6015    0.0696  -0.0342  -0.01050  0.00032     0.26 cor    3.48
  f    0.3718   0.0607    0.0009   0.0002  -0.00009  0.00000   -0.00
 sum  21.7514   6.0763    0.0673  -0.0350  -0.01049  0.00032    -2.33 v+c    1.15
 E_band         3.49323659 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0009   0.0001  -0.00000 -0.00000     0.38 s      0.01
  p    1.6597   1.5402    0.0020  -0.0000  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0029  -0.0004   0.00030 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum   4.2090   3.0034   -0.0008  -0.0004   0.00029  0.00000     0.39 v+c    0.40
 E_band         1.27274241 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0010  -0.0000  -0.00000  0.00000    -0.10 s      0.05
  p    2.4272   0.7100    0.0017  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   13.3556   2.5929    0.0682  -0.0004  -0.00303  0.00005     0.01 cor    0.05
  f    0.4032   0.0680   -0.0007  -0.0002   0.00005 -0.00000    0.00
 sum  16.4201   3.9262    0.0702  -0.0009  -0.00305  0.00005    -0.08 v+c   -0.02
 E_band         2.17287431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0010   0.0001  -0.00000 -0.00000     0.50 s     -0.74
  p    2.3117   0.7705    0.0017  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d   17.8276   3.5863    0.1057   0.0071  -0.00279 -0.00015    -0.07 cor   -0.74
  f    0.3869   0.0649   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum  20.7601   5.0181    0.1077   0.0069  -0.00281 -0.00015     0.44 v+c   -0.30
 E_band         2.81792676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0009   0.0006  -0.00000 -0.00000     3.46 s     -5.80
  p    2.2892   0.8041    0.0006   0.0006  -0.00005 -0.00000    -0.01 ns     0.03
  d   21.0820   4.6066    0.0225   0.0562   0.02106 -0.00069    -0.50 cor   -5.77
  f    0.3716   0.0620   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum  23.9811   6.0987    0.0234   0.0573   0.02105 -0.00069     2.95 v+c   -2.82
 E_band         3.46719795 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7676   9.0000             0.0030           -0.00008
 E_band         4.88933410 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978657265131890     
 <SCF>:   QEL    21.902797273511805     
 <SCF>:   QEL    22.996359752126310     
 <SCF>:   QEL    24.076339511929124     
 <SCF>:   QEL    13.003443719039794     
 <SCF>:   QEL    21.926226642930381     
 <SCF>:   QEL    23.018119472434496     
 <SCF>:   QEL    24.098695580270949     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943367

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  3.8797D-05     B =  1.2863D-05
     rms-error for type  2:  V =  5.7430D-05     B =  1.7530D-05
     rms-error for type  3:  V =  7.4983D-06     B =  5.0331D-05
     rms-error for type  4:  V =  7.3321D-05     B =  1.1371D-04
     rms-error for type  5:  V =  2.8159D-05     B =  1.5062D-05
     rms-error for type  6:  V =  2.8994D-05     B =  4.1441D-05
     rms-error for type  7:  V =  1.2970D-05     B =  1.0052D-04
     rms-error for type  8:  V =  1.6790D-05     B =  2.6749D-04
     iter.  65     average:  V =  7.3321D-05     B =  2.6749D-04

     execution time for last iteration        11.046 sec


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


 *******************************************************************************
  65 ERR 0.733E-04 0.267E-03 EF  0.69818 -0.00000 D  32.768 M   0.0030  -0.0001
     ETOT      -3090.29943367    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391689     2     2    core     -
          Al     1  13   2  s  1/2      -6.753902     2     4    core     -
          Al     1  13   2  p  1/2      -3.997027
          Al     1  13   2  p  3/2      -3.964697     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629400     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140412     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696217
          Ti     2  22   2  p  3/2     -31.273219     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376503     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692246
          Ti     2  22   3  p  3/2      -1.644110     6    18    core     -

          V      3  23   1  s  1/2    -392.037235     2     2    core     -
          V      3  23   2  s  1/2     -42.992683     2     4    core     -
          V      3  23   2  p  1/2     -36.117026
          V      3  23   2  p  3/2     -35.596734     6    10    core     -
          V      3  23   3  s  1/2      -3.938709     2    12    core     -
          V      3  23   3  p  1/2      -2.082303
          V      3  23   3  p  3/2      -2.020845     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207877     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052967     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741210
          Cr     4  24   2  p  3/2     -40.107616     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492226     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461808
          Cr     4  24   3  p  3/2      -2.385084     6    18    core     -

          Al     5  13   1  s  1/2    -109.404684     2     2    core     -
          Al     5  13   2  s  1/2      -6.763529     2     4    core     -
          Al     5  13   2  p  1/2      -4.006766
          Al     5  13   2  p  3/2      -3.974420     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642718     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154899     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710575
          Ti     6  22   2  p  3/2     -31.287583     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387490     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702324
          Ti     6  22   3  p  3/2      -1.654097     6    18    core     -

          V      7  23   1  s  1/2    -392.050090     2     2    core     -
          V      7  23   2  s  1/2     -43.005890     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949588     2    12    core     -
          V      7  23   3  p  1/2      -2.092555
          V      7  23   3  p  3/2      -2.031024     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216335     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060946     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749225
          Cr     8  24   2  p  3/2     -40.115628     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499256     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468488
          Cr     8  24   3  p  3/2      -2.391719     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169161      -345272.334    -0.997
   1   1s1/2  1/2  -1   2    -109.39168613       345272.336     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390485       -23340.202    -1.000
   1   2s1/2  1/2  -1   2      -6.75389884        23340.200     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470058        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469824        -1181.754    -0.333
   1   2p1/2 -1/2   1   5      -3.99702550        -6006.219     0.333
   1   2p3/2  1/2  -2   3      -3.96469590         1181.325     0.333
   1   2p1/2  1/2   1   2      -3.99702783         6006.648    -0.333
   1   2p3/2  3/2  -2   2      -3.96469357         3544.620     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    -355.62940013     -1761355.134    -0.992
   2   1s1/2  1/2  -1   1    -355.62940009      1761355.133     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14043082      -154129.508    -0.999
   2   2s1/2  1/2  -1   2     -38.14039322       154129.713     0.999
                                                      0.205    -0.000

   2   2p3/2 -3/2  -2  10     -31.27323345       -25846.320    -0.998
   2   2p3/2 -1/2  -2   4     -31.27322358        -8615.951    -0.333
   2   2p1/2 -1/2   1   5     -31.69621203       -45067.383     0.332
   2   2p3/2  1/2  -2   3     -31.27321372         8614.941     0.333
   2   2p1/2  1/2   1   3     -31.69622170        45068.357    -0.332
   2   2p3/2  3/2  -2   2     -31.27320385        25846.355     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37655701       -21229.530    -1.000
   2   3s1/2  1/2  -1   3      -3.37644998        21229.479     1.000
                                                     -0.051     0.000

   2   3p3/2 -3/2  -2  14      -1.64416223        -2968.301    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412739         -991.244    -0.331
   2   3p1/2 -1/2   1   5      -1.69222881        -5188.580     0.331
   2   3p3/2  1/2  -2   3      -1.64409259          987.629     0.335
   2   3p1/2  1/2   1   3      -1.69226370         5192.209    -0.335
   2   3p3/2  3/2  -2   3      -1.64405785         2968.286     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.152
                                      (S)             0.153
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000055

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03723526     -2023733.383    -0.991
   3   1s1/2  1/2  -1   2    -392.03723383      2023733.421     0.991
                                                      0.038    -0.000

   3   2s1/2 -1/2  -1   7     -42.99283262      -180157.153    -0.998
   3   2s1/2  1/2  -1   3     -42.99253270       180158.804     0.998
                                                      1.651    -0.000

   3   2p3/2 -3/2  -2   9     -35.59685207       -30275.942    -0.998
   3   2p3/2 -1/2  -2   3     -35.59677337       -10095.866    -0.332
   3   2p1/2 -1/2   1   5     -36.11698742       -53009.751     0.331
   3   2p3/2  1/2  -2   3     -35.59669470        10088.194     0.333
   3   2p1/2  1/2   1   3     -36.11706446        53017.140    -0.332
   3   2p3/2  3/2  -2   3     -35.59661606        30276.222     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93909839       -25393.921    -1.000
   3   3s1/2  1/2  -1   3      -3.93832037        25393.398     1.000
                                                     -0.524     0.000

   3   3p3/2 -3/2  -2  14      -2.02122503        -3600.671    -1.000
   3   3p3/2 -1/2  -2   4      -2.02096935        -1212.955    -0.322
   3   3p1/2 -1/2   1   5      -2.08217785        -6311.652     0.322
   3   3p3/2  1/2  -2   3      -2.02071579         1187.903     0.344
   3   3p1/2  1/2   1   3      -2.08243219         6336.825    -0.344
   3   3p3/2  3/2  -2   3      -2.02046431         3600.546     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.159
                                      (S)             1.165
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000213

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20788042     -2312160.084    -0.990
   4   1s1/2  1/2  -1   2    -430.20787348      2312160.251     0.990
                                                      0.167    -0.000

   4   2s1/2 -1/2  -1   7     -48.05347335      -209106.620    -0.998
   4   2s1/2  1/2  -1   3     -48.05246107       209112.249     0.998
                                                      5.629    -0.000

   4   2p3/2 -3/2  -2   9     -40.10801288       -35186.136    -0.998
   4   2p3/2 -1/2  -2   3     -40.10774813       -11741.209    -0.332
   4   2p1/2 -1/2   1   5     -40.74108133       -61871.379     0.330
   4   2p3/2  1/2  -2   3     -40.10748361        11716.577     0.334
   4   2p1/2  1/2   1   3     -40.74134002        61895.047    -0.333
   4   2p3/2  3/2  -2   3     -40.10721930        35187.086     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.49341433       -29943.699    -1.000
   4   3s1/2  1/2  -1   3      -4.49103699        29941.258     1.000
                                                     -2.440     0.000

   4   3p3/2 -3/2  -2  14      -2.38623915        -4285.390    -1.000
   4   3p3/2 -1/2  -2   4      -2.38545322        -1466.298    -0.306
   4   3p1/2 -1/2   1   5      -2.46143643        -7525.312     0.306
   4   3p3/2  1/2  -2   4      -2.38468328         1393.645     0.360
   4   3p1/2  1/2   1   4      -2.46220988         7598.515    -0.359
   4   3p3/2  3/2  -2   3      -2.38392840         4284.839     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.340
                                      (S)             3.355
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000263

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468228      -345274.314    -0.997
   5   1s1/2  1/2  -1   2    -109.40468475       345274.318     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352772       -23347.312    -1.000
   5   2s1/2  1/2  -1   2      -6.76352971        23347.316     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97441864        -3546.321    -1.000
   5   2p3/2 -1/2  -2   4      -3.97441935        -1182.042    -0.333
   5   2p1/2 -1/2   1   5      -4.00676635        -6009.353     0.333
   5   2p3/2  1/2  -2   3      -3.97442006         1182.172     0.333
   5   2p1/2  1/2   1   3      -4.00676564         6009.223    -0.333
   5   2p3/2  3/2  -2   2      -3.97442077         3546.322     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    -355.64271930     -1761354.178    -0.992
   6   1s1/2  1/2  -1   2    -355.64271675      1761354.189     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15490083      -154129.010    -0.999
   6   2s1/2  1/2  -1   2     -38.15489668       154129.020     0.999
                                                      0.010    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758537       -25846.029    -0.998
   6   2p3/2 -1/2  -2   4     -31.28758391        -8615.418    -0.333
   6   2p1/2 -1/2   1   5     -31.71057453       -45067.246     0.332
   6   2p3/2  1/2  -2  66     -31.28758246         8615.269     0.333
   6   2p1/2  1/2   1   2     -31.71057598        45067.394    -0.332
   6   2p3/2  3/2  -2   2     -31.28758101        25846.030     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749822       -21248.810    -1.000
   6   3s1/2  1/2  -1   3      -3.38748234        21248.837     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410650        -2972.732    -1.000
   6   3p3/2 -1/2  -2   3      -1.65410047         -991.225    -0.333
   6   3p1/2 -1/2   1   5      -1.70232118        -5197.670     0.333
   6   3p3/2  1/2  -2   3      -1.65409445          990.601     0.334
   6   3p1/2  1/2   1   3      -1.70232714         5198.284    -0.333
   6   3p3/2  3/2  -2   3      -1.65408843         2972.742     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:  0.00000052

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05009048     -2023733.543    -0.991
   7   1s1/2  1/2  -1   2    -392.05008897      2023733.526     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.00579636      -180158.565    -0.998
   7   2s1/2  1/2  -1   3     -43.00598438       180157.517     0.998
                                                     -1.047     0.000

   7   2p3/2 -3/2  -2   9     -35.60982435       -30276.095    -0.998
   7   2p3/2 -1/2  -2   3     -35.60987335       -10089.613    -0.333
   7   2p1/2 -1/2   1   5     -36.13021199       -53015.605     0.332
   7   2p3/2  1/2  -2   3     -35.60992235        10094.392     0.332
   7   2p1/2  1/2   1   3     -36.13016402        53011.006    -0.332
   7   2p3/2  3/2  -2   2     -35.60997137        30275.917     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94934562       -25408.199    -1.000
   7   3s1/2  1/2  -1   3      -3.94983042        25408.553     1.000
                                                      0.354    -0.000

   7   3p3/2 -3/2  -2  14      -2.03078751        -3604.142    -1.000
   7   3p3/2 -1/2  -2   4      -2.03094421        -1193.703    -0.340
   7   3p1/2 -1/2   1   5      -2.09263510        -6338.281     0.340
   7   3p3/2  1/2  -2   3      -2.03110170         1209.261     0.326
   7   3p1/2  1/2   1   3      -2.09247707         6322.639    -0.326
   7   3p3/2  3/2  -2   3      -2.03126002         3604.228     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.706
                                      (S)            -0.710
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000107

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21633100     -2312161.784    -0.990
   8   1s1/2  1/2  -1   2    -430.21633924      2312161.510     0.990
                                                     -0.273     0.000

   8   2s1/2 -1/2  -1   7     -48.06010431      -209114.805    -0.998
   8   2s1/2  1/2  -1   3     -48.06178684       209105.435     0.998
                                                     -9.370     0.000

   8   2p3/2 -3/2  -2   9     -40.11496855       -35187.570    -0.998
   8   2p3/2 -1/2  -2   3     -40.11540727       -11708.535    -0.334
   8   2p1/2 -1/2   1   5     -40.74944080       -61903.119     0.333
   8   2p3/2  1/2  -2   3     -40.11584658        11749.443     0.331
   8   2p1/2  1/2   1   3     -40.74901121        61863.818    -0.330
   8   2p3/2  3/2  -2   3     -40.11628649        35185.988     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49728239       -29948.283    -1.000
   8   3s1/2  1/2  -1   3      -4.50122943        29952.358     1.000
                                                      4.075    -0.000

   8   3p3/2 -3/2  -2  14      -2.38980134        -4286.735    -1.000
   8   3p3/2 -1/2  -2   4      -2.39103788        -1373.132    -0.377
   8   3p1/2 -1/2   1   5      -2.46917259        -7623.424     0.376
   8   3p3/2  1/2  -2   4      -2.39231504         1493.799     0.288
   8   3p1/2  1/2   1   4      -2.46788956         7501.836    -0.287
   8   3p3/2  3/2  -2   3      -2.39363708         4287.657     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.544
                                      (S)            -5.568
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000390


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318121985
                  INT       -0.0318121985     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000267677
                  INT       -0.0000267677     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006745
                  INT        0.0000006745     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337354223
                  INT       -0.0337354223     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000054067
                  INT       -0.0000054067     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000206276
                  INT       -0.0000206276     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106554189
                  INT       -0.0106554189     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006870923
                  INT       -0.0006870923     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000170454
                  INT        0.0000170454     RAT   1.0000000000
 IT   4  charge   DNS        0.0087925118
                  INT        0.0087925118     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011170383
                  INT       -0.0011170383     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000035626
                  INT        0.0000035626     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323660707
                  INT       -0.0323660707     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000218115
                  INT       -0.0000218115     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000959
                  INT       -0.0000000959     RAT   1.0000000001
 IT   6  charge   DNS       -0.0455658947
                  INT       -0.0455658947     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001544139
                  INT       -0.0001544139     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000074453
                  INT        0.0000074453     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332365992
                  INT       -0.0332365992     RAT   1.0000000000
 IT   7  spin     DNS        0.0001974639
                  INT        0.0001974639     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000176811
                  INT       -0.0000176811     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135105278
                  INT       -0.0135105278     RAT   1.0000000000
 IT   8  spin     DNS        0.0015221406
                  INT        0.0015221406     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000517556
                  INT       -0.0000517556     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000103146
 <SCF>:     TOTDOSEF    32.7675604883  TOTDOSEFX   32.7675604883

 <CHRDNS>:  TOTNOS       9.0000103146  DQ           0.0000103146
 <CHRDNS>:  TOTDOS      32.7675604883  TOTDOSX     32.7675604883


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001031 els.
 E_F CORRECTION     -0.00000031
 NEW FERMI ENERGY    0.69817524


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0504    0.0001  -0.0002  -0.00000  0.00000    -0.49 s      0.00
  p    1.7074   1.5373    0.0012  -0.0002   0.00013 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0043   0.0003  -0.00043 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum   3.9181   2.9787    0.0065   0.0000  -0.00040 -0.00001    -0.49 v+c   -0.49
 E_band         1.28517212 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0002  -0.0001   0.00000  0.00000    -0.46 s      0.15
  p    2.7904   0.6737   -0.0058   0.0000   0.00007 -0.00001    -0.01 ns    -0.00
  d   16.2732   2.5999   -0.1270  -0.0016   0.00566 -0.00010    -0.02 cor    0.15
  f    0.4018   0.0668    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.6700   3.9028   -0.1320  -0.0015   0.00565 -0.00010    -0.49 v+c   -0.34
 E_band         2.20318620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0002  -0.0002   0.00000  0.00000    -1.19 s      1.17
  p    2.6292   0.7385   -0.0041  -0.0002   0.00009 -0.00001    -0.01 ns    -0.01
  d   18.6070   3.5896   -0.1001  -0.0117   0.00288  0.00017     0.09 cor    1.16
  f    0.3864   0.0636    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  21.8223   4.9964   -0.1034  -0.0120   0.00288  0.00017    -1.11 v+c    0.04
 E_band         2.85271059 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0004   0.00000  0.00000    -2.49 s      3.36
  p    2.5783   0.7775   -0.0030  -0.0005   0.00009 -0.00000     0.00 ns    -0.01
  d   18.6011   4.6015    0.0668  -0.0328  -0.01008  0.00031     0.25 cor    3.34
  f    0.3718   0.0607    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  21.7514   6.0763    0.0646  -0.0336  -0.01007  0.00031    -2.24 v+c    1.10
 E_band         3.49323631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0009   0.0001  -0.00000 -0.00000     0.37 s      0.01
  p    1.6596   1.5402    0.0019  -0.0000  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0028  -0.0004   0.00029 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0008  -0.0001   0.00005 -0.00000    0.00
 sum   4.2090   3.0034   -0.0008  -0.0004   0.00028  0.00000     0.37 v+c    0.38
 E_band         1.27274180 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0010  -0.0000  -0.00000  0.00000    -0.09 s      0.05
  p    2.4272   0.7100    0.0016  -0.0003  -0.00006  0.00000     0.01 ns    -0.00
  d   13.3556   2.5929    0.0655  -0.0004  -0.00290  0.00005     0.01 cor    0.05
  f    0.4032   0.0680   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum  16.4201   3.9262    0.0675  -0.0009  -0.00292  0.00005    -0.07 v+c   -0.02
 E_band         2.17287414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0010   0.0001  -0.00000 -0.00000     0.48 s     -0.71
  p    2.3117   0.7705    0.0016  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d   17.8275   3.5863    0.1016   0.0068  -0.00268 -0.00014    -0.06 cor   -0.71
  f    0.3869   0.0649   -0.0007  -0.0001   0.00004 -0.00000    0.00
 sum  20.7600   5.0181    0.1034   0.0066  -0.00270 -0.00014     0.42 v+c   -0.29
 E_band         2.81792560 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0009   0.0006  -0.00000 -0.00000     3.32 s     -5.57
  p    2.2891   0.8041    0.0006   0.0006  -0.00005 -0.00000    -0.01 ns     0.02
  d   21.0824   4.6066    0.0217   0.0540   0.02022 -0.00066    -0.48 cor   -5.54
  f    0.3716   0.0620   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  23.9814   6.0987    0.0225   0.0551   0.02022 -0.00067     2.83 v+c   -2.71
 E_band         3.46719953 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7676   9.0000             0.0029           -0.00008
 E_band         4.88933334 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978657070710376     
 <SCF>:   QEL    21.902797855687730     
 <SCF>:   QEL    22.996359670736645     
 <SCF>:   QEL    24.076338269604125     
 <SCF>:   QEL    13.003444178125889     
 <SCF>:   QEL    21.926227919304324     
 <SCF>:   QEL    23.018119666780397     
 <SCF>:   QEL    24.098694586859377     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943370

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  3.3923D-05     B =  1.3949D-05
     rms-error for type  2:  V =  4.5431D-05     B =  1.7047D-05
     rms-error for type  3:  V =  5.9944D-06     B =  5.3563D-05
     rms-error for type  4:  V =  5.5302D-05     B =  1.0627D-04
     rms-error for type  5:  V =  3.0391D-05     B =  1.3331D-05
     rms-error for type  6:  V =  1.4318D-05     B =  3.4784D-05
     rms-error for type  7:  V =  1.3570D-05     B =  9.4279D-05
     rms-error for type  8:  V =  1.1330D-05     B =  2.5888D-04
     iter.  66     average:  V =  5.5302D-05     B =  2.5888D-04

     execution time for last iteration        11.054 sec


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


 *******************************************************************************
  66 ERR 0.553E-04 0.259E-03 EF  0.69818 -0.00000 D  32.768 M   0.0029  -0.0001
     ETOT      -3090.29943370    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753902     2     4    core     -
          Al     1  13   2  p  1/2      -3.997027
          Al     1  13   2  p  3/2      -3.964697     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629422     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140420     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696227
          Ti     2  22   2  p  3/2     -31.273228     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376503     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692246
          Ti     2  22   3  p  3/2      -1.644110     6    18    core     -

          V      3  23   1  s  1/2    -392.037264     2     2    core     -
          V      3  23   2  s  1/2     -42.992697     2     4    core     -
          V      3  23   2  p  1/2     -36.117042
          V      3  23   2  p  3/2     -35.596750     6    10    core     -
          V      3  23   3  s  1/2      -3.938711     2    12    core     -
          V      3  23   3  p  1/2      -2.082305
          V      3  23   3  p  3/2      -2.020846     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207933     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052995     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741242
          Cr     4  24   2  p  3/2     -40.107647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492228     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461810
          Cr     4  24   3  p  3/2      -2.385086     6    18    core     -

          Al     5  13   1  s  1/2    -109.404689     2     2    core     -
          Al     5  13   2  s  1/2      -6.763530     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974421     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642741     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154907     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710585
          Ti     6  22   2  p  3/2     -31.287593     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387491     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654098     6    18    core     -

          V      7  23   1  s  1/2    -392.050119     2     2    core     -
          V      7  23   2  s  1/2     -43.005904     2     4    core     -
          V      7  23   2  p  1/2     -36.130204
          V      7  23   2  p  3/2     -35.609913     6    10    core     -
          V      7  23   3  s  1/2      -3.949590     2    12    core     -
          V      7  23   3  p  1/2      -2.092557
          V      7  23   3  p  3/2      -2.031026     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216394     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060975     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749259
          Cr     8  24   2  p  3/2     -40.115661     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499261     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468493
          Cr     8  24   3  p  3/2      -2.391724     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169632      -345272.342    -0.997
   1   1s1/2  1/2  -1   2    -109.39169194       345272.344     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390434       -23340.204    -1.000
   1   2s1/2  1/2  -1   2      -6.75389954        23340.202     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96470010        -3544.620    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469824        -1181.711    -0.333
   1   2p1/2 -1/2   1   5      -3.99702597        -6006.264     0.333
   1   2p3/2  1/2  -2   2      -3.96469637         1181.369     0.333
   1   2p1/2  1/2   1   2      -3.99702783         6006.605    -0.333
   1   2p3/2  3/2  -2   2      -3.96469451         3544.620     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    -355.62942186     -1761355.152    -0.992
   2   1s1/2  1/2  -1   1    -355.62942188      1761355.151     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14043542      -154129.553    -0.999
   2   2s1/2  1/2  -1   2     -38.14040478       154129.721     0.999
                                                      0.168    -0.000

   2   2p3/2 -3/2  -2  10     -31.27324031       -25846.329    -0.998
   2   2p3/2 -1/2  -2   4     -31.27323228        -8615.859    -0.333
   2   2p1/2 -1/2   1   5     -31.69622266       -45067.484     0.332
   2   2p3/2  1/2  -2   3     -31.27322425         8615.037     0.333
   2   2p1/2  1/2   1   3     -31.69623053        45068.277    -0.332
   2   2p3/2  3/2  -2   2     -31.27321622        25846.358     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37654674       -21229.530    -1.000
   2   3s1/2  1/2  -1   3      -3.37645949        21229.489     1.000
                                                     -0.041     0.000

   2   3p3/2 -3/2  -2  14      -1.64415223        -2968.300    -1.000
   2   3p3/2 -1/2  -2   4      -1.64412383         -990.909    -0.332
   2   3p1/2 -1/2   1   5      -1.69223168        -5188.919     0.332
   2   3p3/2  1/2  -2   3      -1.64409547          987.962     0.335
   2   3p1/2  1/2   1   3      -1.69226012         5191.877    -0.335
   2   3p3/2  3/2  -2   3      -1.64406714         2968.288     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.124
                                      (S)             0.125
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000044

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03726459     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03726348      2023733.438     0.991
                                                      0.031    -0.000

   3   2s1/2 -1/2  -1   7     -42.99282127      -180157.328    -0.998
   3   2s1/2  1/2  -1   3     -42.99257288       180158.696     0.998
                                                      1.368    -0.000

   3   2p3/2 -3/2  -2   9     -35.59684798       -30275.974    -0.998
   3   2p3/2 -1/2  -2   3     -35.59678282       -10095.208    -0.332
   3   2p1/2 -1/2   1   5     -36.11701039       -53010.400     0.331
   3   2p3/2  1/2  -2   3     -35.59671768        10088.855     0.333
   3   2p1/2  1/2   1   3     -36.11707417        53016.518    -0.332
   3   2p3/2  3/2  -2   3     -35.59665255        30276.205     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93903327       -25393.891    -1.000
   3   3s1/2  1/2  -1   3      -3.93838897        25393.457     1.000
                                                     -0.435     0.000

   3   3p3/2 -3/2  -2  14      -2.02116118        -3600.663    -1.000
   3   3p3/2 -1/2  -2   4      -2.02094976        -1210.731    -0.324
   3   3p1/2 -1/2   1   5      -2.08220065        -6313.892     0.324
   3   3p3/2  1/2  -2   3      -2.02073979         1189.987     0.342
   3   3p1/2  1/2   1   3      -2.08241127         6334.737    -0.342
   3   3p3/2  3/2  -2   3      -2.02053124         3600.560     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.959
                                      (S)             0.964
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000177

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20793608     -2312160.140    -0.990
   4   1s1/2  1/2  -1   2    -430.20793043      2312160.273     0.990
                                                      0.134    -0.000

   4   2s1/2 -1/2  -1   7     -48.05339867      -209107.256    -0.998
   4   2s1/2  1/2  -1   3     -48.05259069       209111.748     0.998
                                                      4.492    -0.000

   4   2p3/2 -3/2  -2   9     -40.10796383       -35186.246    -0.998
   4   2p3/2 -1/2  -2   3     -40.10775254       -11738.721    -0.332
   4   2p1/2 -1/2   1   5     -40.74113866       -61873.800     0.331
   4   2p3/2  1/2  -2   3     -40.10754138        11719.058     0.334
   4   2p1/2  1/2   1   3     -40.74134515        61892.693    -0.332
   4   2p3/2  3/2  -2   3     -40.10733037        35187.005     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49317688       -29943.486    -1.000
   4   3s1/2  1/2  -1   3      -4.49128010        29941.533     1.000
                                                     -1.954     0.000

   4   3p3/2 -3/2  -2  14      -2.38600798        -4285.342    -1.000
   4   3p3/2 -1/2  -2   4      -2.38538353        -1458.368    -0.312
   4   3p1/2 -1/2   1   5      -2.46151153        -7533.309     0.311
   4   3p3/2  1/2  -2   3      -2.38476921         1400.416     0.354
   4   3p1/2  1/2   1   3      -2.46212867         7591.702    -0.354
   4   3p3/2  3/2  -2   3      -2.38416453         4284.900     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.660
                                      (S)             2.672
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000209

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468821      -345274.322    -0.997
   5   1s1/2  1/2  -1   2    -109.40469021       345274.325     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76352964       -23347.313    -1.000
   5   2s1/2  1/2  -1   2      -6.76353126        23347.316     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442060        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442118        -1182.054    -0.333
   5   2p1/2 -1/2   1   5      -4.00676806        -6009.342     0.333
   5   2p3/2  1/2  -2   3      -3.97442176         1182.161     0.333
   5   2p1/2  1/2   1   3      -4.00676747         6009.235    -0.333
   5   2p3/2  3/2  -2   2      -3.97442234         3546.322     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    -355.64274197     -1761354.198    -0.992
   6   1s1/2  1/2  -1   2    -355.64273986      1761354.208     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15490825      -154129.042    -0.999
   6   2s1/2  1/2  -1   2     -38.15490630       154129.042     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28759450       -25846.036    -0.998
   6   2p3/2 -1/2  -2   3     -31.28759369        -8615.387    -0.333
   6   2p1/2 -1/2   1   5     -31.71058506       -45067.289     0.332
   6   2p3/2  1/2  -2   6     -31.28759288         8615.304     0.333
   6   2p1/2  1/2   1   2     -31.71058587        45067.373    -0.332
   6   2p3/2  3/2  -2   2     -31.28759207        25846.036     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749545       -21248.815    -1.000
   6   3s1/2  1/2  -1   3      -3.38748683        21248.839     1.000
                                                      0.023    -0.000

   6   3p3/2 -3/2  -2  14      -1.65410357        -2972.734    -1.000
   6   3p3/2 -1/2  -2   3      -1.65410009         -991.093    -0.333
   6   3p1/2 -1/2   1   5      -1.70232334        -5197.803     0.333
   6   3p3/2  1/2  -2   3      -1.65409661          990.733     0.333
   6   3p1/2  1/2   1   3      -1.70232677         5198.154    -0.333
   6   3p3/2  3/2  -2   3      -1.65409313         2972.742     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000039

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05011999     -2023733.563    -0.991
   7   1s1/2  1/2  -1   2    -392.05011873      2023733.550     0.991
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -43.00582681      -180158.505    -0.998
   7   2s1/2  1/2  -1   3     -43.00598138       180157.644     0.998
                                                     -0.861     0.000

   7   2p3/2 -3/2  -2   9     -35.60985300       -30276.086    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989328       -10090.041    -0.333
   7   2p1/2 -1/2   1   5     -36.13022344       -53015.209     0.332
   7   2p3/2  1/2  -2   3     -35.60993357        10093.969     0.333
   7   2p1/2  1/2   1   3     -36.13018401        53011.428    -0.332
   7   2p3/2  3/2  -2   2     -35.60997387        30275.940     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94939074       -25408.243    -1.000
   7   3s1/2  1/2  -1   3      -3.94978934        25408.534     1.000
                                                      0.291    -0.000

   7   3p3/2 -3/2  -2  14      -2.03083139        -3604.152    -1.000
   7   3p3/2 -1/2  -2   4      -2.03096035        -1195.059    -0.339
   7   3p1/2 -1/2   1   5      -2.09262272        -6336.923     0.339
   7   3p3/2  1/2  -2   3      -2.03108985         1207.850     0.328
   7   3p1/2  1/2   1   3      -2.09249278         6324.061    -0.327
   7   3p3/2  3/2  -2   3      -2.03121990         3604.222     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.581
                                      (S)            -0.584
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000088

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21639095     -2312161.797    -0.990
   8   1s1/2  1/2  -1   2    -430.21639746      2312161.577     0.990
                                                     -0.219     0.000

   8   2s1/2 -1/2  -1   7     -48.06029899      -209113.955    -0.998
   8   2s1/2  1/2  -1   3     -48.06165202       209106.420     0.998
                                                     -7.535     0.000

   8   2p3/2 -3/2  -2   9     -40.11513111       -35187.430    -0.998
   8   2p3/2 -1/2  -2   3     -40.11548399       -11712.524    -0.334
   8   2p1/2 -1/2   1   5     -40.74943229       -61899.318     0.333
   8   2p3/2  1/2  -2   3     -40.11583725        11745.419     0.331
   8   2p1/2  1/2   1   3     -40.74908685        61867.715    -0.330
   8   2p3/2  3/2  -2   3     -40.11619090        35186.157     0.998
                                                      0.019     0.000

   8   3s1/2 -1/2  -1  11      -4.49767388       -29948.718    -1.000
   8   3s1/2  1/2  -1   3      -4.50084869        29951.989     1.000
                                                      3.271    -0.000

   8   3p3/2 -3/2  -2  14      -2.39018141        -4286.833    -1.000
   8   3p3/2 -1/2  -2   4      -2.39118260        -1383.402    -0.368
   8   3p1/2 -1/2   1   5      -2.46903727        -7613.077     0.368
   8   3p3/2  1/2  -2   4      -2.39221035         1480.431     0.297
   8   3p1/2  1/2   1   4      -2.46800481         7515.309    -0.297
   8   3p3/2  3/2  -2   3      -2.39326687         4287.572     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.464
                                      (S)            -4.484
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000314


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318123823
                  INT       -0.0318123823     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000217990
                  INT       -0.0000217990     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000005485
                  INT        0.0000005485     RAT   1.0000000001
 IT   2  charge   DNS       -0.0337322470
                  INT       -0.0337322470     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000031694
                  INT       -0.0000031694     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000167079
                  INT       -0.0000167079     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106546755
                  INT       -0.0106546755     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005567195
                  INT       -0.0005567195     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000138641
                  INT        0.0000138641     RAT   1.0000000000
 IT   4  charge   DNS        0.0087946192
                  INT        0.0087946192     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008973731
                  INT       -0.0008973731     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000029806
                  INT        0.0000029806     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323659844
                  INT       -0.0323659844     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000176431
                  INT       -0.0000176431     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000893
                  INT       -0.0000000893     RAT   0.9999999996
 IT   6  charge   DNS       -0.0455650933
                  INT       -0.0455650933     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001252043
                  INT       -0.0001252043     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059594
                  INT        0.0000059594     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332374028
                  INT       -0.0332374028     RAT   1.0000000000
 IT   7  spin     DNS        0.0001586826
                  INT        0.0001586826     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000143078
                  INT       -0.0000143078     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135124004
                  INT       -0.0135124004     RAT   1.0000000000
 IT   8  spin     DNS        0.0012230121
                  INT        0.0012230121     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000416485
                  INT       -0.0000416485     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000249438
 <SCF>:     TOTDOSEF    32.7675622015  TOTDOSEFX   32.7675622015

 <CHRDNS>:  TOTNOS       9.0000249438  DQ           0.0000249438
 <CHRDNS>:  TOTDOS      32.7675622015  TOTDOSX     32.7675622015


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002494 els.
 E_F CORRECTION     -0.00000076
 NEW FERMI ENERGY    0.69817448


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0001  -0.0001  -0.00000  0.00000    -0.39 s     -0.00
  p    1.7074   1.5373    0.0009  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0035   0.0002  -0.00035 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum   3.9181   2.9787    0.0052   0.0000  -0.00033 -0.00000    -0.40 v+c   -0.40
 E_band         1.28516971 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0002  -0.0001   0.00000  0.00000    -0.37 s      0.12
  p    2.7904   0.6737   -0.0047   0.0000   0.00006 -0.00001    -0.01 ns    -0.00
  d   16.2728   2.5999   -0.1024  -0.0013   0.00456 -0.00008    -0.01 cor    0.12
  f    0.4018   0.0668    0.0008   0.0001  -0.00007  0.00000   -0.00
 sum  19.6696   3.9028   -0.1065  -0.0012   0.00455 -0.00008    -0.40 v+c   -0.27
 E_band         2.20318345 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0001  -0.0002   0.00000  0.00000    -0.98 s      0.96
  p    2.6291   0.7385   -0.0034  -0.0002   0.00008 -0.00001    -0.00 ns    -0.01
  d   18.6065   3.5896   -0.0805  -0.0096   0.00228  0.00014     0.07 cor    0.96
  f    0.3864   0.0636    0.0008   0.0001  -0.00007  0.00000   -0.00
 sum  21.8217   4.9964   -0.0832  -0.0098   0.00228  0.00014    -0.91 v+c    0.04
 E_band         2.85270670 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0003   0.00000  0.00000    -1.99 s      2.67
  p    2.5783   0.7775   -0.0025  -0.0004   0.00008 -0.00000     0.00 ns    -0.01
  d   18.6014   4.6015    0.0525  -0.0262  -0.00802  0.00025     0.20 cor    2.66
  f    0.3718   0.0607    0.0007   0.0001  -0.00007  0.00000   -0.00
 sum  21.7517   6.0763    0.0506  -0.0268  -0.00802  0.00024    -1.79 v+c    0.87
 E_band         3.49323829 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0007   0.0001  -0.00000 -0.00000     0.29 s      0.01
  p    1.6596   1.5402    0.0015  -0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0023  -0.0003   0.00023 -0.00000     0.00 cor    0.01
  f    0.3710   0.0617   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum   4.2089   3.0034   -0.0007  -0.0003   0.00022  0.00000     0.30 v+c    0.31
 E_band         1.27274041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0008  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.4272   0.7100    0.0013  -0.0002  -0.00005  0.00000     0.01 ns    -0.00
  d   13.3553   2.5929    0.0527  -0.0003  -0.00232  0.00004     0.01 cor    0.03
  f    0.4032   0.0680   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  16.4197   3.9262    0.0542  -0.0007  -0.00234  0.00004    -0.06 v+c   -0.02
 E_band         2.17287227 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0008   0.0001  -0.00000 -0.00000     0.39 s     -0.58
  p    2.3116   0.7705    0.0013  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   17.8271   3.5863    0.0819   0.0056  -0.00213 -0.00012    -0.05 cor   -0.58
  f    0.3869   0.0649   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  20.7596   5.0181    0.0834   0.0054  -0.00215 -0.00012     0.34 v+c   -0.24
 E_band         2.81792175 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0007   0.0005  -0.00000 -0.00000     2.67 s     -4.48
  p    2.2891   0.8041    0.0004   0.0005  -0.00004 -0.00000    -0.01 ns     0.02
  d   21.0840   4.6066    0.0177   0.0434   0.01628 -0.00053    -0.38 cor   -4.46
  f    0.3716   0.0620   -0.0005  -0.0001   0.00004 -0.00000    0.00
 sum  23.9830   6.0987    0.0184   0.0443   0.01627 -0.00054     2.28 v+c   -2.18
 E_band         3.46721668 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7676   9.0000             0.0024           -0.00007
 E_band         4.88933390 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978654892327128     
 <SCF>:   QEL    21.902794729188031     
 <SCF>:   QEL    22.996357838349869     
 <SCF>:   QEL    24.076335262374840     
 <SCF>:   QEL    13.003444592376407     
 <SCF>:   QEL    21.926228094023962     
 <SCF>:   QEL    23.018118777215737     
 <SCF>:   QEL    24.098705392720863     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97865  -0.02135   0.00000    1  -0.00403   0.00282
       2   721  22  21.90279  -0.09721  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09871   0.09871   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943383

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  2.8154D-05     B =  1.9172D-05
     rms-error for type  2:  V =  5.4063D-05     B =  1.7260D-05
     rms-error for type  3:  V =  7.9502D-06     B =  6.0310D-05
     rms-error for type  4:  V =  2.6545D-05     B =  6.5319D-05
     rms-error for type  5:  V =  1.9640D-05     B =  6.5533D-06
     rms-error for type  6:  V =  2.2878D-05     B =  1.4193D-05
     rms-error for type  7:  V =  1.7108D-05     B =  8.7347D-05
     rms-error for type  8:  V =  5.8076D-05     B =  2.2457D-04
     iter.  67     average:  V =  5.8076D-05     B =  2.2457D-04

     execution time for last iteration        11.058 sec


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


 *******************************************************************************
  67 ERR 0.581E-04 0.225E-03 EF  0.69817 -0.00000 D  32.768 M   0.0024  -0.0001
     ETOT      -3090.29943383    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391705     2     2    core     -
          Al     1  13   2  s  1/2      -6.753903     2     4    core     -
          Al     1  13   2  p  1/2      -3.997029
          Al     1  13   2  p  3/2      -3.964699     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629471     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140440     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696250
          Ti     2  22   2  p  3/2     -31.273252     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376504     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692247
          Ti     2  22   3  p  3/2      -1.644110     6    18    core     -

          V      3  23   1  s  1/2    -392.037324     2     2    core     -
          V      3  23   2  s  1/2     -42.992727     2     4    core     -
          V      3  23   2  p  1/2     -36.117076
          V      3  23   2  p  3/2     -35.596783     6    10    core     -
          V      3  23   3  s  1/2      -3.938715     2    12    core     -
          V      3  23   3  p  1/2      -2.082308
          V      3  23   3  p  3/2      -2.020850     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208046     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053049     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741304
          Cr     4  24   2  p  3/2     -40.107709     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492234     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461816
          Cr     4  24   3  p  3/2      -2.385091     6    18    core     -

          Al     5  13   1  s  1/2    -109.404700     2     2    core     -
          Al     5  13   2  s  1/2      -6.763534     2     4    core     -
          Al     5  13   2  p  1/2      -4.006772
          Al     5  13   2  p  3/2      -3.974425     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642789     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154926     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710607
          Ti     6  22   2  p  3/2     -31.287615     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387494     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702328
          Ti     6  22   3  p  3/2      -1.654101     6    18    core     -

          V      7  23   1  s  1/2    -392.050178     2     2    core     -
          V      7  23   2  s  1/2     -43.005931     2     4    core     -
          V      7  23   2  p  1/2     -36.130234
          V      7  23   2  p  3/2     -35.609944     6    10    core     -
          V      7  23   3  s  1/2      -3.949594     2    12    core     -
          V      7  23   3  p  1/2      -2.092561
          V      7  23   3  p  3/2      -2.031030     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061035     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749326
          Cr     8  24   2  p  3/2     -40.115727     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499272     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468503
          Cr     8  24   3  p  3/2      -2.391734     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170625      -345272.357    -0.997
   1   1s1/2  1/2  -1   2    -109.39170422       345272.357     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390441       -23340.208    -1.000
   1   2s1/2  1/2  -1   2      -6.75390222        23340.207     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96470024        -3544.621    -1.000
   1   2p3/2 -1/2  -2   4      -3.96469940        -1181.617    -0.333
   1   2p1/2 -1/2   1   5      -3.99702818        -6006.360     0.333
   1   2p3/2  1/2  -2   6      -3.96469857         1181.464     0.333
   1   2p1/2  1/2   1   2      -3.99702901         6006.513    -0.333
   1   2p3/2  3/2  -2   2      -3.96469773         3544.621     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    -355.62947118     -1761355.190    -0.992
   2   1s1/2  1/2  -1   1    -355.62947133      1761355.189     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14044818      -154129.650    -0.999
   2   2s1/2  1/2  -1   2     -38.14043215       154129.738     0.999
                                                      0.089    -0.000

   2   2p3/2 -3/2  -2  10     -31.27325791       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.27325373        -8615.666    -0.333
   2   2p1/2 -1/2   1   5     -31.69624815       -45067.697     0.332
   2   2p3/2  1/2  -2   2     -31.27324955         8615.238     0.333
   2   2p1/2  1/2   1   2     -31.69625225        45068.110    -0.332
   2   2p3/2  3/2  -2   2     -31.27324537        25846.364     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37652679       -21229.535    -1.000
   2   3s1/2  1/2  -1   3      -3.37648104        21229.514     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.64413267        -2968.300    -1.000
   2   3p3/2 -1/2  -2   3      -1.64411779         -990.206    -0.332
   2   3p1/2 -1/2   1   5      -1.69223914        -5189.630     0.332
   2   3p3/2  1/2  -2   3      -1.64410291          988.661     0.334
   2   3p1/2  1/2   1   3      -1.69225405         5191.182    -0.334
   2   3p3/2  3/2  -2   3      -1.64408804         2968.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.066
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000023

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03732471     -2023733.455    -0.991
   3   1s1/2  1/2  -1   1    -392.03732427      2023733.472     0.991
                                                      0.017    -0.000

   3   2s1/2 -1/2  -1   7     -42.99279763      -180157.687    -0.998
   3   2s1/2  1/2  -1   3     -42.99265552       180158.471     0.998
                                                      0.784    -0.000

   3   2p3/2 -3/2  -2   9     -35.59683930       -30276.038    -0.998
   3   2p3/2 -1/2  -2   3     -35.59680205       -10093.851    -0.333
   3   2p1/2 -1/2   1   5     -36.11705749       -53011.737     0.332
   3   2p3/2  1/2  -2   3     -35.59676481        10090.219     0.333
   3   2p1/2  1/2   1   3     -36.11709396        53015.235    -0.332
   3   2p3/2  3/2  -2   2     -35.59672758        30276.171     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93889934       -25393.830    -1.000
   3   3s1/2  1/2  -1   3      -3.93853080        25393.579     1.000
                                                     -0.251     0.000

   3   3p3/2 -3/2  -2  14      -2.02102987        -3600.647    -1.000
   3   3p3/2 -1/2  -2   4      -2.02090932        -1206.188    -0.328
   3   3p1/2 -1/2   1   5      -2.08224841        -6318.468     0.328
   3   3p3/2  1/2  -2   3      -2.02078924         1194.325     0.338
   3   3p1/2  1/2   1   3      -2.08236886         6330.390    -0.338
   3   3p3/2  3/2  -2   3      -2.02066963         3600.588     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.547
                                      (S)             0.550
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000101

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20804754     -2312160.254    -0.990
   4   1s1/2  1/2  -1   2    -430.20804456      2312160.319     0.990
                                                      0.065    -0.000

   4   2s1/2 -1/2  -1   7     -48.05324146      -209108.567    -0.998
   4   2s1/2  1/2  -1   3     -48.05285671       209110.705     0.998
                                                      2.138    -0.000

   4   2p3/2 -3/2  -2   9     -40.10785950       -35186.475    -0.998
   4   2p3/2 -1/2  -2   3     -40.10775888       -11733.572    -0.332
   4   2p1/2 -1/2   1   5     -40.74125473       -61878.809     0.331
   4   2p3/2  1/2  -2   3     -40.10765830        11724.205     0.333
   4   2p1/2  1/2   1   3     -40.74135310        61887.809    -0.332
   4   2p3/2  3/2  -2   3     -40.10755774        35186.836     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49268491       -29943.046    -1.000
   4   3s1/2  1/2  -1   3      -4.49178383        29942.098     1.000
                                                     -0.948     0.000

   4   3p3/2 -3/2  -2  14      -2.38552900        -4285.240    -1.000
   4   3p3/2 -1/2  -2   4      -2.38523505        -1442.361    -0.323
   4   3p1/2 -1/2   1   5      -2.46167133        -7549.455     0.323
   4   3p3/2  1/2  -2   3      -2.38494336         1414.854     0.343
   4   3p1/2  1/2   1   3      -2.46196439         7577.176    -0.343
   4   3p3/2  3/2  -2   3      -2.38465386         4285.026     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.249
                                      (S)             1.255
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000097

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469930      -345274.335    -0.997
   5   1s1/2  1/2  -1   2    -109.40470041       345274.336     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353394       -23347.316    -1.000
   5   2s1/2  1/2  -1   2      -6.76353487        23347.317     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442498        -3546.323    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442532        -1182.076    -0.333
   5   2p1/2 -1/2   1   6      -4.00677197        -6009.322     0.333
   5   2p3/2  1/2  -2   2      -3.97442567         1182.139     0.333
   5   2p1/2  1/2   1   2      -4.00677162         6009.258    -0.333
   5   2p3/2  3/2  -2   2      -3.97442602         3546.323     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    -355.64278929     -1761354.240    -0.992
   6   1s1/2  1/2  -1   2    -355.64278806      1761354.245     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15492403      -154129.109    -0.999
   6   2s1/2  1/2  -1   2     -38.15492734       154129.084     0.999
                                                     -0.025     0.000

   6   2p3/2 -3/2  -2  10     -31.28761388       -25846.051    -0.998
   6   2p3/2 -1/2  -2   3     -31.28761458        -8615.314    -0.333
   6   2p1/2 -1/2   1   5     -31.71060768       -45067.387     0.332
   6   2p3/2  1/2  -2   2     -31.28761529         8615.385     0.333
   6   2p1/2  1/2   1   2     -31.71060701        45067.319    -0.332
   6   2p3/2  3/2  -2   2     -31.28761599        25846.046     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748933       -21248.828    -1.000
   6   3s1/2  1/2  -1   3      -3.38749785        21248.844     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409705        -2972.737    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409953         -990.784    -0.333
   6   3p1/2 -1/2   1   5      -1.70232877        -5198.113     0.333
   6   3p3/2  1/2  -2   3      -1.65410201          991.042     0.333
   6   3p1/2  1/2   1   3      -1.70232626         5197.850    -0.333
   6   3p3/2  3/2  -2   3      -1.65410449         2972.742     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:  0.00000011

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05017817     -2023733.604    -0.991
   7   1s1/2  1/2  -1   1    -392.05017746      2023733.596     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00588970      -180158.370    -0.998
   7   2s1/2  1/2  -1   3     -43.00597187       180157.912     0.998
                                                     -0.458     0.000

   7   2p3/2 -3/2  -2   9     -35.60991169       -30276.067    -0.998
   7   2p3/2 -1/2  -2   3     -35.60993310       -10090.966    -0.333
   7   2p1/2 -1/2   1   5     -36.13024486       -53014.350     0.332
   7   2p3/2  1/2  -2   3     -35.60995452        10093.054     0.333
   7   2p1/2  1/2   1   3     -36.13022390        53012.340    -0.332
   7   2p3/2  3/2  -2   2     -35.60997593        30275.989     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94948828       -25408.333    -1.000
   7   3s1/2  1/2  -1   3      -3.94970027        25408.488     1.000
                                                      0.155    -0.000

   7   3p3/2 -3/2  -2  14      -2.03092631        -3604.173    -1.000
   7   3p3/2 -1/2  -2   3      -2.03099503        -1198.012    -0.336
   7   3p1/2 -1/2   1   5      -2.09259597        -6333.962     0.336
   7   3p3/2  1/2  -2   3      -2.03106391         1204.815     0.330
   7   3p1/2  1/2   1   3      -2.09252686         6327.122    -0.330
   7   3p3/2  3/2  -2   3      -2.03113294         3604.210     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.309
                                      (S)            -0.311
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000047

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21651086     -2312161.822    -0.990
   8   1s1/2  1/2  -1   2    -430.21651378      2312161.715     0.990
                                                     -0.107     0.000

   8   2s1/2 -1/2  -1   7     -48.06070141      -209112.177    -0.998
   8   2s1/2  1/2  -1   3     -48.06136805       209108.464     0.998
                                                     -3.714     0.000

   8   2p3/2 -3/2  -2   9     -40.11546634       -35187.137    -0.998
   8   2p3/2 -1/2  -2   3     -40.11564026       -11720.849    -0.333
   8   2p1/2 -1/2   1   5     -40.74941131       -61891.382     0.332
   8   2p3/2  1/2  -2   3     -40.11581428        11737.053     0.332
   8   2p1/2  1/2   1   3     -40.74924115        61875.815    -0.331
   8   2p3/2  3/2  -2   3     -40.11598839        35186.510     0.998
                                                      0.009     0.000

   8   3s1/2 -1/2  -1  11      -4.49848886       -29949.625    -1.000
   8   3s1/2  1/2  -1   3      -4.50005513        29951.220     1.000
                                                      1.595    -0.000

   8   3p3/2 -3/2  -2  14      -2.39097253        -4287.036    -1.000
   8   3p3/2 -1/2  -2   4      -2.39147343        -1405.836    -0.351
   8   3p1/2 -1/2   1   5      -2.46876505        -7590.483     0.350
   8   3p3/2  1/2  -2   3      -2.39198092         1453.697     0.315
   8   3p1/2  1/2   1   3      -2.46825525         7542.261    -0.315
   8   3p3/2  3/2  -2   3      -2.39249529         4287.397     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.216
                                      (S)            -2.226
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000156


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318126872
                  INT       -0.0318126872     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000113649
                  INT       -0.0000113649     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002815
                  INT        0.0000002815     RAT   1.0000000001
 IT   2  charge   DNS       -0.0337277510
                  INT       -0.0337277510     RAT   1.0000000000
 IT   2  spin     DNS        0.0000014290
                  INT        0.0000014290     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000084905
                  INT       -0.0000084905     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106537498
                  INT       -0.0106537498     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002856566
                  INT       -0.0002856566     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000073177
                  INT        0.0000073177     RAT   1.0000000000
 IT   4  charge   DNS        0.0087970707
                  INT        0.0087970707     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004400696
                  INT       -0.0004400696     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000017934
                  INT        0.0000017934     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323658889
                  INT       -0.0323658889     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000089197
                  INT       -0.0000089197     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000771
                  INT       -0.0000000771     RAT   1.0000000003
 IT   6  charge   DNS       -0.0455641004
                  INT       -0.0455641004     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000638674
                  INT       -0.0000638674     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000028771
                  INT        0.0000028771     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332385569
                  INT       -0.0332385569     RAT   1.0000000000
 IT   7  spin     DNS        0.0000771969
                  INT        0.0000771969     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000071639
                  INT       -0.0000071639     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135145787
                  INT       -0.0135145787     RAT   1.0000000000
 IT   8  spin     DNS        0.0006010908
                  INT        0.0006010908     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000205364
                  INT       -0.0000205364     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000578606
 <SCF>:     TOTDOSEF    32.7675244375  TOTDOSEFX   32.7675244375

 <CHRDNS>:  TOTNOS       9.0000578606  DQ           0.0000578606
 <CHRDNS>:  TOTDOS      32.7675244375  TOTDOSX     32.7675244375


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005786 els.
 E_F CORRECTION     -0.00000177
 NEW FERMI ENERGY    0.69817271


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0001  -0.00000  0.00000    -0.20 s     -0.00
  p    1.7073   1.5373    0.0004  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0017   0.0001  -0.00017 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum   3.9180   2.9787    0.0025   0.0000  -0.00016 -0.00000    -0.20 v+c   -0.20
 E_band         1.28516420 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0001  -0.0000   0.00000  0.00000    -0.19 s      0.07
  p    2.7903   0.6737   -0.0025   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d   16.2723   2.5999   -0.0511  -0.0006   0.00227 -0.00004    -0.01 cor    0.07
  f    0.4018   0.0668    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  19.6690   3.9028   -0.0532  -0.0006   0.00227 -0.00004    -0.20 v+c   -0.14
 E_band         2.20317254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0001  -0.0001   0.00000  0.00000    -0.54 s      0.55
  p    2.6290   0.7385   -0.0018  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.6057   3.5896   -0.0394  -0.0052   0.00103  0.00008     0.04 cor    0.55
  f    0.3864   0.0636    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  21.8209   4.9964   -0.0409  -0.0054   0.00103  0.00008    -0.50 v+c    0.05
 E_band         2.85269572 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0002   0.00000  0.00000    -0.94 s      1.25
  p    2.5782   0.7775   -0.0014  -0.0002   0.00004 -0.00000     0.00 ns    -0.01
  d   18.6018   4.6015    0.0229  -0.0125  -0.00376  0.00012     0.10 cor    1.25
  f    0.3718   0.0607    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  21.7520   6.0763    0.0219  -0.0128  -0.00376  0.00012    -0.84 v+c    0.41
 E_band         3.49323377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0004   0.0000  -0.00000 -0.00000     0.15 s      0.00
  p    1.6596   1.5402    0.0007  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0012  -0.0001   0.00011 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.2088   3.0034   -0.0004  -0.0002   0.00011  0.00000     0.15 v+c    0.15
 E_band         1.27273652 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0004  -0.0000  -0.00000  0.00000    -0.03 s     -0.00
  p    2.4271   0.7100    0.0006  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0262  -0.0001  -0.00112  0.00002     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  16.4193   3.9262    0.0268  -0.0003  -0.00112  0.00002    -0.02 v+c   -0.02
 E_band         2.17286598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0004   0.0000  -0.00000 -0.00000     0.20 s     -0.31
  p    2.3116   0.7705    0.0006  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0410   0.0029  -0.00101 -0.00006    -0.03 cor   -0.31
  f    0.3869   0.0649   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  20.7590   5.0181    0.0416   0.0028  -0.00102 -0.00006     0.17 v+c   -0.13
 E_band         2.81791525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0004   0.0002  -0.00000 -0.00000     1.33 s     -2.23
  p    2.2891   0.8041    0.0002   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.0863   4.6066    0.0095   0.0215   0.00806 -0.00026    -0.19 cor   -2.22
  f    0.3716   0.0620   -0.0003  -0.0000   0.00002 -0.00000    0.00
 sum  23.9852   6.0987    0.0098   0.0219   0.00806 -0.00026     1.13 v+c   -1.08
 E_band         3.46724954 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7675   9.0000             0.0012           -0.00003
 E_band         4.88932991 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978651276653100     
 <SCF>:   QEL    21.902781914051690     
 <SCF>:   QEL    22.996350575564332     
 <SCF>:   QEL    24.076323812588875     
 <SCF>:   QEL    13.003445349298358     
 <SCF>:   QEL    21.926225805978369     
 <SCF>:   QEL    23.018120420990819     
 <SCF>:   QEL    24.098739582348486     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97865  -0.02135  -0.00000    1  -0.00404   0.00283
       2   721  22  21.90278  -0.09722   0.00000    1  -0.00404   0.00283
       3   721  23  22.99635  -0.00365  -0.00000    1  -0.00404   0.00283
       4   721  24  24.07632   0.07632  -0.00000    1  -0.00404   0.00283
       5   721  13  13.00345   0.00345   0.00000    2   0.00404  -0.00283
       6   721  22  21.92623  -0.07377   0.00000    2   0.00404  -0.00283
       7   721  23  23.01812   0.01812   0.00000    2   0.00404  -0.00283
       8   721  24  24.09874   0.09874   0.00000    2   0.00404  -0.00283

     total energy       -3090.29943401

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  4.6021D-05     B =  3.2883D-05
     rms-error for type  2:  V =  1.2475D-04     B =  1.8230D-05
     rms-error for type  3:  V =  1.5811D-05     B =  7.8677D-05
     rms-error for type  4:  V =  7.1304D-05     B =  6.5010D-05
     rms-error for type  5:  V =  3.5385D-05     B =  1.4157D-05
     rms-error for type  6:  V =  1.0826D-04     B =  3.7093D-05
     rms-error for type  7:  V =  6.2726D-05     B =  6.4045D-05
     rms-error for type  8:  V =  3.2802D-04     B =  1.5929D-04
     iter.  68     average:  V =  3.2802D-04     B =  1.5929D-04

     execution time for last iteration        11.055 sec


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


 *******************************************************************************
  68 ERR 0.328E-03 0.159E-03 EF  0.69817 -0.00000 D  32.768 M   0.0012  -0.0000
     ETOT      -3090.29943401    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391705     2     2    core     -
          Al     1  13   2  s  1/2      -6.753903     2     4    core     -
          Al     1  13   2  p  1/2      -3.997029
          Al     1  13   2  p  3/2      -3.964699     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629474     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140441     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696251
          Ti     2  22   2  p  3/2     -31.273253     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376504     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692247
          Ti     2  22   3  p  3/2      -1.644111     6    18    core     -

          V      3  23   1  s  1/2    -392.037326     2     2    core     -
          V      3  23   2  s  1/2     -42.992727     2     4    core     -
          V      3  23   2  p  1/2     -36.117076
          V      3  23   2  p  3/2     -35.596784     6    10    core     -
          V      3  23   3  s  1/2      -3.938715     2    12    core     -
          V      3  23   3  p  1/2      -2.082308
          V      3  23   3  p  3/2      -2.020850     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208048     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053050     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741305
          Cr     4  24   2  p  3/2     -40.107710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492234     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461816
          Cr     4  24   3  p  3/2      -2.385091     6    18    core     -

          Al     5  13   1  s  1/2    -109.404700     2     2    core     -
          Al     5  13   2  s  1/2      -6.763535     2     4    core     -
          Al     5  13   2  p  1/2      -4.006772
          Al     5  13   2  p  3/2      -3.974426     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642790     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154926     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710608
          Ti     6  22   2  p  3/2     -31.287616     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387494     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702328
          Ti     6  22   3  p  3/2      -1.654101     6    18    core     -

          V      7  23   1  s  1/2    -392.050179     2     2    core     -
          V      7  23   2  s  1/2     -43.005931     2     4    core     -
          V      7  23   2  p  1/2     -36.130235
          V      7  23   2  p  3/2     -35.609944     6    10    core     -
          V      7  23   3  s  1/2      -3.949594     2    12    core     -
          V      7  23   3  p  1/2      -2.092561
          V      7  23   3  p  3/2      -2.031030     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216515     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061035     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749327
          Cr     8  24   2  p  3/2     -40.115728     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499272     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468503
          Cr     8  24   3  p  3/2      -2.391734     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170629      -345272.357    -0.997
   1   1s1/2  1/2  -1   2    -109.39170427       345272.357     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390432       -23340.208    -1.000
   1   2s1/2  1/2  -1   2      -6.75390215        23340.207     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96470016        -3544.621    -1.000
   1   2p3/2 -1/2  -2   4      -3.96469933        -1181.617    -0.333
   1   2p1/2 -1/2   1   5      -3.99702811        -6006.360     0.333
   1   2p3/2  1/2  -2   6      -3.96469850         1181.464     0.333
   1   2p1/2  1/2   1   2      -3.99702894         6006.513    -0.333
   1   2p3/2  3/2  -2   2      -3.96469767         3544.621     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    -355.62947343     -1761355.192    -0.992
   2   1s1/2  1/2  -1   1    -355.62947358      1761355.190     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14044928      -154129.652    -0.999
   2   2s1/2  1/2  -1   2     -38.14043332       154129.740     0.999
                                                      0.088    -0.000

   2   2p3/2 -3/2  -2  10     -31.27325914       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.27325498        -8615.665    -0.333
   2   2p1/2 -1/2   1   5     -31.69624943       -45067.699     0.332
   2   2p3/2  1/2  -2   2     -31.27325082         8615.239     0.333
   2   2p1/2  1/2   1   2     -31.69625351        45068.110    -0.332
   2   2p3/2  3/2  -2   2     -31.27324665        25846.364     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37652694       -21229.536    -1.000
   2   3s1/2  1/2  -1   3      -3.37648138        21229.515     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.64413279        -2968.301    -1.000
   2   3p3/2 -1/2  -2   3      -1.64411797         -990.203    -0.332
   2   3p1/2 -1/2   1   5      -1.69223938        -5189.634     0.332
   2   3p3/2  1/2  -2   3      -1.64410315          988.664     0.334
   2   3p1/2  1/2   1   3      -1.69225424         5191.179    -0.334
   2   3p3/2  3/2  -2   3      -1.64408834         2968.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.065
                                      (S)             0.066
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000023

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03732613     -2023733.456    -0.991
   3   1s1/2  1/2  -1   1    -392.03732570      2023733.473     0.991
                                                      0.017    -0.000

   3   2s1/2 -1/2  -1   7     -42.99279787      -180157.691    -0.998
   3   2s1/2  1/2  -1   3     -42.99265639       180158.471     0.998
                                                      0.781    -0.000

   3   2p3/2 -3/2  -2   9     -35.59683971       -30276.039    -0.998
   3   2p3/2 -1/2  -2   3     -35.59680263       -10093.843    -0.333
   3   2p1/2 -1/2   1   5     -36.11705823       -53011.746     0.332
   3   2p3/2  1/2  -2   3     -35.59676555        10090.227     0.333
   3   2p1/2  1/2   1   3     -36.11709454        53015.228    -0.332
   3   2p3/2  3/2  -2   2     -35.59672847        30276.171     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93889858       -25393.830    -1.000
   3   3s1/2  1/2  -1   3      -3.93853165        25393.580     1.000
                                                     -0.250     0.000

   3   3p3/2 -3/2  -2  14      -2.02102913        -3600.647    -1.000
   3   3p3/2 -1/2  -2   4      -2.02090911        -1206.162    -0.328
   3   3p1/2 -1/2   1   5      -2.08224871        -6318.495     0.328
   3   3p3/2  1/2  -2   3      -2.02078955         1194.350     0.338
   3   3p1/2  1/2   1   3      -2.08236864         6330.364    -0.338
   3   3p3/2  3/2  -2   3      -2.02067046         3600.588     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000100

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20804987     -2312160.257    -0.990
   4   1s1/2  1/2  -1   2    -430.20804691      2312160.321     0.990
                                                      0.064    -0.000

   4   2s1/2 -1/2  -1   7     -48.05324103      -209108.577    -0.998
   4   2s1/2  1/2  -1   3     -48.05285879       209110.701     0.998
                                                      2.124    -0.000

   4   2p3/2 -3/2  -2   9     -40.10785952       -35186.477    -0.998
   4   2p3/2 -1/2  -2   3     -40.10775956       -11733.541    -0.332
   4   2p1/2 -1/2   1   5     -40.74125606       -61878.840     0.331
   4   2p3/2  1/2  -2   3     -40.10765963        11724.236     0.333
   4   2p1/2  1/2   1   3     -40.74135379        61887.781    -0.332
   4   2p3/2  3/2  -2   3     -40.10755973        35186.835     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49268197       -29943.043    -1.000
   4   3s1/2  1/2  -1   3      -4.49178680        29942.101     1.000
                                                     -0.942     0.000

   4   3p3/2 -3/2  -2  14      -2.38552614        -4285.240    -1.000
   4   3p3/2 -1/2  -2   4      -2.38523414        -1442.267    -0.323
   4   3p1/2 -1/2   1   5      -2.46167228        -7549.550     0.323
   4   3p3/2  1/2  -2   3      -2.38494436         1414.941     0.343
   4   3p1/2  1/2   1   3      -2.46196341         7577.088    -0.343
   4   3p3/2  3/2  -2   3      -2.38465676         4285.027     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.241
                                      (S)             1.246
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000097

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469947      -345274.335    -0.997
   5   1s1/2  1/2  -1   2    -109.40470057       345274.336     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353413       -23347.316    -1.000
   5   2s1/2  1/2  -1   2      -6.76353506        23347.317     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442516        -3546.323    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442551        -1182.076    -0.333
   5   2p1/2 -1/2   1   6      -4.00677216        -6009.322     0.333
   5   2p3/2  1/2  -2   2      -3.97442586         1182.139     0.333
   5   2p1/2  1/2   1   2      -4.00677181         6009.258    -0.333
   5   2p3/2  3/2  -2   2      -3.97442621         3546.323     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    -355.64279079     -1761354.241    -0.992
   6   1s1/2  1/2  -1   2    -355.64278956      1761354.246     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15492469      -154129.110    -0.999
   6   2s1/2  1/2  -1   2     -38.15492802       154129.085     0.999
                                                     -0.025     0.000

   6   2p3/2 -3/2  -2  10     -31.28761463       -25846.051    -0.998
   6   2p3/2 -1/2  -2   3     -31.28761534        -8615.313    -0.333
   6   2p1/2 -1/2   1   5     -31.71060845       -45067.388     0.332
   6   2p3/2  1/2  -2   2     -31.28761605         8615.386     0.333
   6   2p1/2  1/2   1   2     -31.71060777        45067.320    -0.332
   6   2p3/2  3/2  -2   2     -31.28761676        25846.047     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748943       -21248.829    -1.000
   6   3s1/2  1/2  -1   3      -3.38749802        21248.845     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409714        -2972.737    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409964         -990.783    -0.333
   6   3p1/2 -1/2   1   5      -1.70232890        -5198.115     0.333
   6   3p3/2  1/2  -2   3      -1.65410214          991.043     0.333
   6   3p1/2  1/2   1   3      -1.70232637         5197.849    -0.333
   6   3p3/2  3/2  -2   3      -1.65410465         2972.742     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:  0.00000010

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05017924     -2023733.605    -0.991
   7   1s1/2  1/2  -1   1    -392.05017853      2023733.597     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00589015      -180158.371    -0.998
   7   2s1/2  1/2  -1   3     -43.00597208       180157.914     0.998
                                                     -0.457     0.000

   7   2p3/2 -3/2  -2   9     -35.60991219       -30276.067    -0.998
   7   2p3/2 -1/2  -2   3     -35.60993355       -10090.969    -0.333
   7   2p1/2 -1/2   1   5     -36.13024525       -53014.347     0.332
   7   2p3/2  1/2  -2   3     -35.60995490        10093.051     0.333
   7   2p1/2  1/2   1   3     -36.13022435        53012.344    -0.332
   7   2p3/2  3/2  -2   2     -35.60997626        30275.990     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94948857       -25408.334    -1.000
   7   3s1/2  1/2  -1   3      -3.94969998        25408.488     1.000
                                                      0.155    -0.000

   7   3p3/2 -3/2  -2  14      -2.03092660        -3604.173    -1.000
   7   3p3/2 -1/2  -2   3      -2.03099513        -1198.022    -0.336
   7   3p1/2 -1/2   1   5      -2.09259588        -6333.953     0.336
   7   3p3/2  1/2  -2   3      -2.03106382         1204.806     0.330
   7   3p1/2  1/2   1   3      -2.09252696         6327.132    -0.330
   7   3p3/2  3/2  -2   3      -2.03113266         3604.210     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.308
                                      (S)            -0.310
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000047

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21651308     -2312161.824    -0.990
   8   1s1/2  1/2  -1   2    -430.21651598      2312161.718     0.990
                                                     -0.106     0.000

   8   2s1/2 -1/2  -1   7     -48.06070404      -209112.170    -0.998
   8   2s1/2  1/2  -1   3     -48.06136679       209108.478     0.998
                                                     -3.692     0.000

   8   2p3/2 -3/2  -2   9     -40.11546872       -35187.136    -0.998
   8   2p3/2 -1/2  -2   3     -40.11564163       -11720.896    -0.333
   8   2p1/2 -1/2   1   5     -40.74941169       -61891.338     0.332
   8   2p3/2  1/2  -2   3     -40.11581463        11737.006     0.332
   8   2p1/2  1/2   1   3     -40.74924252        61875.862    -0.331
   8   2p3/2  3/2  -2   3     -40.11598772        35186.512     0.998
                                                      0.009     0.000

   8   3s1/2 -1/2  -1  11      -4.49849329       -29949.630    -1.000
   8   3s1/2  1/2  -1   3      -4.50005047        29951.215     1.000
                                                      1.585    -0.000

   8   3p3/2 -3/2  -2  14      -2.39097684        -4287.037    -1.000
   8   3p3/2 -1/2  -2   4      -2.39147486        -1405.967    -0.351
   8   3p1/2 -1/2   1   5      -2.46876338        -7590.351     0.350
   8   3p3/2  1/2  -2   3      -2.39197942         1453.550     0.315
   8   3p1/2  1/2   1   3      -2.46825654         7542.409    -0.315
   8   3p3/2  3/2  -2   3      -2.39249077         4287.396     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.203
                                      (S)            -2.213
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000156


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318124552
                  INT       -0.0318124552     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000113137
                  INT       -0.0000113137     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002803
                  INT        0.0000002803     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337291970
                  INT       -0.0337291970     RAT   1.0000000000
 IT   2  spin     DNS        0.0000014865
                  INT        0.0000014865     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000084483
                  INT       -0.0000084483     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106544586
                  INT       -0.0106544586     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002841104
                  INT       -0.0002841104     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000072770
                  INT        0.0000072770     RAT   1.0000000000
 IT   4  charge   DNS        0.0087975644
                  INT        0.0087975644     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004374881
                  INT       -0.0004374881     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000017874
                  INT        0.0000017874     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323657709
                  INT       -0.0323657709     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000088724
                  INT       -0.0000088724     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000771
                  INT       -0.0000000771     RAT   1.0000000003
 IT   6  charge   DNS       -0.0455643387
                  INT       -0.0455643387     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000635530
                  INT       -0.0000635530     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000028590
                  INT        0.0000028590     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332384628
                  INT       -0.0332384628     RAT   1.0000000000
 IT   7  spin     DNS        0.0000767740
                  INT        0.0000767740     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000071298
                  INT       -0.0000071298     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135141309
                  INT       -0.0135141309     RAT   1.0000000000
 IT   8  spin     DNS        0.0005975098
                  INT        0.0005975098     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000204189
                  INT       -0.0000204189     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996760
 <SCF>:     TOTDOSEF    32.7681010107  TOTDOSEFX   32.7681010107

 <CHRDNS>:  TOTNOS       8.9999996760  DQ          -0.0000003240
 <CHRDNS>:  TOTDOS      32.7681010107  TOTDOSX     32.7681010107


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000032 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69817272


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0001  -0.00000  0.00000    -0.20 s     -0.00
  p    1.7073   1.5373    0.0004  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0017   0.0001  -0.00017 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum   3.9181   2.9787    0.0025   0.0000  -0.00016 -0.00000    -0.20 v+c   -0.20
 E_band         1.28516424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0001  -0.0000   0.00000  0.00000    -0.19 s      0.07
  p    2.7904   0.6737   -0.0025   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d   16.2725   2.5999   -0.0508  -0.0006   0.00226 -0.00004    -0.01 cor    0.07
  f    0.4018   0.0668    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  19.6693   3.9028   -0.0529  -0.0006   0.00225 -0.00004    -0.20 v+c   -0.14
 E_band         2.20317320 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0001  -0.0001   0.00000  0.00000    -0.53 s      0.55
  p    2.6291   0.7385   -0.0018  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.6061   3.5896   -0.0392  -0.0052   0.00102  0.00008     0.04 cor    0.54
  f    0.3864   0.0636    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  21.8214   4.9964   -0.0407  -0.0053   0.00102  0.00008    -0.50 v+c    0.05
 E_band         2.85269620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0002   0.00000  0.00000    -0.93 s      1.25
  p    2.5783   0.7775   -0.0014  -0.0002   0.00004 -0.00000     0.00 ns    -0.01
  d   18.6022   4.6015    0.0228  -0.0124  -0.00373  0.00012     0.10 cor    1.24
  f    0.3718   0.0607    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  21.7525   6.0763    0.0217  -0.0127  -0.00373  0.00012    -0.84 v+c    0.40
 E_band         3.49323428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0004   0.0000  -0.00000 -0.00000     0.15 s      0.00
  p    1.6596   1.5402    0.0007  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0012  -0.0001   0.00011 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.2089   3.0034   -0.0004  -0.0002   0.00010  0.00000     0.15 v+c    0.15
 E_band         1.27273674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0004  -0.0000  -0.00000  0.00000    -0.03 s     -0.00
  p    2.4272   0.7100    0.0006  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   13.3551   2.5929    0.0260  -0.0001  -0.00111  0.00002     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  16.4195   3.9262    0.0267  -0.0003  -0.00112  0.00002    -0.02 v+c   -0.02
 E_band         2.17286662 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0004   0.0000  -0.00000 -0.00000     0.20 s     -0.31
  p    2.3116   0.7705    0.0006  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   17.8269   3.5863    0.0407   0.0029  -0.00100 -0.00006    -0.03 cor   -0.31
  f    0.3869   0.0649   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  20.7593   5.0181    0.0414   0.0028  -0.00101 -0.00006     0.17 v+c   -0.13
 E_band         2.81791545 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0004   0.0002  -0.00000 -0.00000     1.32 s     -2.21
  p    2.2891   0.8041    0.0002   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.0865   4.6066    0.0095   0.0213   0.00801 -0.00026    -0.19 cor   -2.20
  f    0.3716   0.0620   -0.0003  -0.0000   0.00002 -0.00000    0.00
 sum  23.9856   6.0987    0.0097   0.0217   0.00801 -0.00026     1.13 v+c   -1.08
 E_band         3.46724732 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7681   9.0000             0.0012           -0.00003
 E_band         4.88933005 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978651125442093     
 <SCF>:   QEL    21.902782964194351     
 <SCF>:   QEL    22.996351379795698     
 <SCF>:   QEL    24.076324557251560     
 <SCF>:   QEL    13.003446011275376     
 <SCF>:   QEL    21.926226796324418     
 <SCF>:   QEL    23.018120716519388     
 <SCF>:   QEL    24.098735366982350     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97865  -0.02135   0.00000    1  -0.00404   0.00283
       2   721  22  21.90278  -0.09722   0.00000    1  -0.00404   0.00283
       3   721  23  22.99635  -0.00365  -0.00000    1  -0.00404   0.00283
       4   721  24  24.07632   0.07632  -0.00000    1  -0.00404   0.00283
       5   721  13  13.00345   0.00345   0.00000    2   0.00404  -0.00283
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00404  -0.00283
       7   721  23  23.01812   0.01812  -0.00000    2   0.00404  -0.00283
       8   721  24  24.09874   0.09874  -0.00000    2   0.00404  -0.00283

     total energy       -3090.29943397

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  4.0179D-05     B =  3.3093D-05
     rms-error for type  2:  V =  1.1818D-04     B =  1.8366D-05
     rms-error for type  3:  V =  1.6453D-05     B =  7.8720D-05
     rms-error for type  4:  V =  6.7178D-05     B =  6.6099D-05
     rms-error for type  5:  V =  2.1684D-05     B =  1.4351D-05
     rms-error for type  6:  V =  9.1704D-05     B =  3.7290D-05
     rms-error for type  7:  V =  5.3856D-05     B =  6.4460D-05
     rms-error for type  8:  V =  2.8062D-04     B =  1.5955D-04
     iter.  69     average:  V =  2.8062D-04     B =  1.5955D-04

     execution time for last iteration        11.048 sec


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


 *******************************************************************************
  69 ERR 0.281E-03 0.160E-03 EF  0.69817  0.00000 D  32.768 M   0.0012  -0.0000
     ETOT      -3090.29943397    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391703     2     2    core     -
          Al     1  13   2  s  1/2      -6.753902     2     4    core     -
          Al     1  13   2  p  1/2      -3.997027
          Al     1  13   2  p  3/2      -3.964697     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629466     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140438     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696248
          Ti     2  22   2  p  3/2     -31.273249     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376504     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692247
          Ti     2  22   3  p  3/2      -1.644111     6    18    core     -

          V      3  23   1  s  1/2    -392.037315     2     2    core     -
          V      3  23   2  s  1/2     -42.992721     2     4    core     -
          V      3  23   2  p  1/2     -36.117070
          V      3  23   2  p  3/2     -35.596778     6    10    core     -
          V      3  23   3  s  1/2      -3.938714     2    12    core     -
          V      3  23   3  p  1/2      -2.082307
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208029     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053040     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741294
          Cr     4  24   2  p  3/2     -40.107698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492232     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461814
          Cr     4  24   3  p  3/2      -2.385090     6    18    core     -

          Al     5  13   1  s  1/2    -109.404698     2     2    core     -
          Al     5  13   2  s  1/2      -6.763533     2     4    core     -
          Al     5  13   2  p  1/2      -4.006771
          Al     5  13   2  p  3/2      -3.974424     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642782     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154922     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710604
          Ti     6  22   2  p  3/2     -31.287611     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387493     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702327
          Ti     6  22   3  p  3/2      -1.654100     6    18    core     -

          V      7  23   1  s  1/2    -392.050169     2     2    core     -
          V      7  23   2  s  1/2     -43.005925     2     4    core     -
          V      7  23   2  p  1/2     -36.130229
          V      7  23   2  p  3/2     -35.609938     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092560
          V      7  23   3  p  3/2      -2.031028     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216493     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061023     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749313
          Cr     8  24   2  p  3/2     -40.115715     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499268     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170360      -345272.355    -0.997
   1   1s1/2  1/2  -1   2    -109.39170146       345272.356     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390302       -23340.207    -1.000
   1   2s1/2  1/2  -1   2      -6.75390070        23340.206     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96469880        -3544.621    -1.000
   1   2p3/2 -1/2  -2   4      -3.96469792        -1181.622    -0.333
   1   2p1/2 -1/2   1   5      -3.99702664        -6006.355     0.333
   1   2p3/2  1/2  -2   2      -3.96469703         1181.459     0.333
   1   2p1/2  1/2   1   2      -3.99702753         6006.517    -0.333
   1   2p3/2  3/2  -2   2      -3.96469615         3544.621     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    -355.62946555     -1761355.186    -0.992
   2   1s1/2  1/2  -1   1    -355.62946569      1761355.185     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14044623      -154129.641    -0.999
   2   2s1/2  1/2  -1   2     -38.14042957       154129.733     0.999
                                                      0.092    -0.000

   2   2p3/2 -3/2  -2  10     -31.27325551       -25846.347    -0.998
   2   2p3/2 -1/2  -2   3     -31.27325116        -8615.674    -0.333
   2   2p1/2 -1/2   1   5     -31.69624540       -45067.686     0.332
   2   2p3/2  1/2  -2   2     -31.27324681         8615.229     0.333
   2   2p1/2  1/2   1   2     -31.69624966        45068.115    -0.332
   2   2p3/2  3/2  -2   2     -31.27324247        25846.363     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37652780       -21229.533    -1.000
   2   3s1/2  1/2  -1   3      -3.37648026        21229.511     1.000
                                                     -0.022     0.000

   2   3p3/2 -3/2  -2  14      -1.64413369        -2968.300    -1.000
   2   3p3/2 -1/2  -2   3      -1.64411823         -990.236    -0.332
   2   3p1/2 -1/2   1   5      -1.69223899        -5189.599     0.332
   2   3p3/2  1/2  -2   3      -1.64410277          988.630     0.334
   2   3p1/2  1/2   1   3      -1.69225449         5191.211    -0.334
   2   3p3/2  3/2  -2   3      -1.64408732         2968.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.068
                                      (S)             0.069
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000024

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03731545     -2023733.449    -0.991
   3   1s1/2  1/2  -1   1    -392.03731498      2023733.467     0.991
                                                      0.018    -0.000

   3   2s1/2 -1/2  -1   7     -42.99279480      -180157.665    -0.998
   3   2s1/2  1/2  -1   3     -42.99264762       180158.476     0.998
                                                      0.812    -0.000

   3   2p3/2 -3/2  -2   9     -35.59683546       -30276.034    -0.998
   3   2p3/2 -1/2  -2   3     -35.59679688       -10093.916    -0.333
   3   2p1/2 -1/2   1   5     -36.11705096       -53011.671     0.332
   3   2p3/2  1/2  -2   3     -35.59675831        10090.154     0.333
   3   2p1/2  1/2   1   3     -36.11708873        53015.294    -0.332
   3   2p3/2  3/2  -2   2     -35.59671974        30276.171     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93890451       -25393.828    -1.000
   3   3s1/2  1/2  -1   3      -3.93852281        25393.568     1.000
                                                     -0.260     0.000

   3   3p3/2 -3/2  -2  14      -2.02103504        -3600.647    -1.000
   3   3p3/2 -1/2  -2   4      -2.02091016        -1206.403    -0.328
   3   3p1/2 -1/2   1   5      -2.08224499        -6318.249     0.328
   3   3p3/2  1/2  -2   3      -2.02078579         1194.116     0.339
   3   3p1/2  1/2   1   3      -2.08236975         6330.597    -0.338
   3   3p3/2  3/2  -2   3      -2.02066192         3600.585     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.567
                                      (S)             0.570
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000104

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20803099     -2312160.243    -0.990
   4   1s1/2  1/2  -1   2    -430.20802789      2312160.311     0.990
                                                      0.068    -0.000

   4   2s1/2 -1/2  -1   7     -48.05324274      -209108.490    -0.998
   4   2s1/2  1/2  -1   3     -48.05283659       209110.747     0.998
                                                      2.257    -0.000

   4   2p3/2 -3/2  -2   9     -40.10785758       -35186.461    -0.998
   4   2p3/2 -1/2  -2   3     -40.10775137       -11733.831    -0.332
   4   2p1/2 -1/2   1   5     -40.74124162       -61878.552     0.331
   4   2p3/2  1/2  -2   3     -40.10764519        11723.944     0.333
   4   2p1/2  1/2   1   3     -40.74134545        61888.052    -0.332
   4   2p3/2  3/2  -2   3     -40.10753905        35186.842     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49270798       -29943.058    -1.000
   4   3s1/2  1/2  -1   3      -4.49175647        29942.060     1.000
                                                     -0.998     0.000

   4   3p3/2 -3/2  -2  14      -2.38555161        -4285.243    -1.000
   4   3p3/2 -1/2  -2   4      -2.38524105        -1443.158    -0.322
   4   3p1/2 -1/2   1   5      -2.46166140        -7548.647     0.322
   4   3p3/2  1/2  -2   3      -2.38493300         1414.108     0.344
   4   3p1/2  1/2   1   3      -2.46197088         7577.922    -0.344
   4   3p3/2  3/2  -2   3      -2.38462740         4285.018     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.321
                                      (S)             1.327
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000103

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469730      -345274.334    -0.997
   5   1s1/2  1/2  -1   2    -109.40469845       345274.335     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353281       -23347.315    -1.000
   5   2s1/2  1/2  -1   2      -6.76353378        23347.316     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442382        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442418        -1182.074    -0.333
   5   2p1/2 -1/2   1   6      -4.00677084        -6009.323     0.333
   5   2p3/2  1/2  -2   2      -3.97442454         1182.141     0.333
   5   2p1/2  1/2   1   2      -4.00677048         6009.256    -0.333
   5   2p3/2  3/2  -2   2      -3.97442490         3546.323     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    -355.64278265     -1761354.236    -0.992
   6   1s1/2  1/2  -1   2    -355.64278138      1761354.241     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15492086      -154129.102    -0.999
   6   2s1/2  1/2  -1   2     -38.15492391       154129.078     0.999
                                                     -0.024     0.000

   6   2p3/2 -3/2  -2  10     -31.28761031       -25846.049    -0.998
   6   2p3/2 -1/2  -2   3     -31.28761094        -8615.317    -0.333
   6   2p1/2 -1/2   1   5     -31.71060394       -45067.381     0.332
   6   2p3/2  1/2  -2   2     -31.28761157         8615.381     0.333
   6   2p1/2  1/2   1   2     -31.71060333        45067.320    -0.332
   6   2p3/2  3/2  -2   2     -31.28761220        25846.045     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748871       -21248.826    -1.000
   6   3s1/2  1/2  -1   3      -3.38749640        21248.842     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409652        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409871         -990.799    -0.333
   6   3p1/2 -1/2   1   5      -1.70232765        -5198.097     0.333
   6   3p3/2  1/2  -2   3      -1.65410090          991.027     0.333
   6   3p1/2  1/2   1   3      -1.70232542         5197.864    -0.333
   6   3p3/2  3/2  -2   3      -1.65410309         2972.742     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:  0.00000012

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05016903     -2023733.599    -0.991
   7   1s1/2  1/2  -1   1    -392.05016830      2023733.591     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.00588310      -180158.369    -0.998
   7   2s1/2  1/2  -1   3     -43.00596786       180157.896     0.998
                                                     -0.473     0.000

   7   2p3/2 -3/2  -2   9     -35.60990492       -30276.066    -0.998
   7   2p3/2 -1/2  -2   3     -35.60992700       -10090.932    -0.333
   7   2p1/2 -1/2   1   5     -36.13023939       -53014.378     0.332
   7   2p3/2  1/2  -2   3     -35.60994909        10093.086     0.333
   7   2p1/2  1/2   1   3     -36.13021778        53012.305    -0.332
   7   2p3/2  3/2  -2   2     -35.60997118        30275.986     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94948316       -25408.325    -1.000
   7   3s1/2  1/2  -1   3      -3.94970181        25408.485     1.000
                                                      0.160    -0.000

   7   3p3/2 -3/2  -2  14      -2.03092141        -3604.171    -1.000
   7   3p3/2 -1/2  -2   3      -2.03099228        -1197.906    -0.336
   7   3p1/2 -1/2   1   5      -2.09259538        -6334.066     0.336
   7   3p3/2  1/2  -2   3      -2.03106331         1204.923     0.330
   7   3p1/2  1/2   1   3      -2.09252410         6327.012    -0.330
   7   3p3/2  3/2  -2   3      -2.03113451         3604.210     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.319
                                      (S)            -0.320
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000049

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21649158     -2312161.815    -0.990
   8   1s1/2  1/2  -1   2    -430.21649469      2312161.703     0.990
                                                     -0.112     0.000

   8   2s1/2 -1/2  -1   7     -48.06067268      -209112.254    -0.998
   8   2s1/2  1/2  -1   3     -48.06137288       209108.353     0.998
                                                     -3.900     0.000

   8   2p3/2 -3/2  -2   9     -40.11544035       -35187.149    -0.998
   8   2p3/2 -1/2  -2   3     -40.11562303       -11720.441    -0.333
   8   2p1/2 -1/2   1   5     -40.74940269       -61891.767     0.332
   8   2p3/2  1/2  -2   3     -40.11580581        11737.461     0.332
   8   2p1/2  1/2   1   3     -40.74922396        61875.415    -0.331
   8   2p3/2  3/2  -2   3     -40.11598869        35186.490     0.998
                                                      0.010     0.000

   8   3s1/2 -1/2  -1  11      -4.49844529       -29949.568    -1.000
   8   3s1/2  1/2  -1   3      -4.50009012        29951.246     1.000
                                                      1.677    -0.000

   8   3p3/2 -3/2  -2  14      -2.39093039        -4287.024    -1.000
   8   3p3/2 -1/2  -2   4      -2.39145603        -1404.707    -0.352
   8   3p1/2 -1/2   1   5      -2.46877445        -7591.615     0.351
   8   3p3/2  1/2  -2   3      -2.39198894         1454.967     0.314
   8   3p1/2  1/2   1   3      -2.46823912         7540.975    -0.314
   8   3p3/2  3/2  -2   3      -2.39252945         4287.403     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.325
                                      (S)            -2.335
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000164


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318123139
                  INT       -0.0318123139     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000118353
                  INT       -0.0000118353     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002931
                  INT        0.0000002931     RAT   1.0000000001
 IT   2  charge   DNS       -0.0337294076
                  INT       -0.0337294076     RAT   1.0000000000
 IT   2  spin     DNS        0.0000011203
                  INT        0.0000011203     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000088749
                  INT       -0.0000088749     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106543004
                  INT       -0.0106543004     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002987903
                  INT       -0.0002987903     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000076473
                  INT        0.0000076473     RAT   1.0000000000
 IT   4  charge   DNS        0.0087982185
                  INT        0.0087982185     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004624616
                  INT       -0.0004624616     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000018490
                  INT        0.0000018490     RAT   1.0000000001
 IT   5  charge   DNS       -0.0323657037
                  INT       -0.0323657037     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000093293
                  INT       -0.0000093293     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000775
                  INT       -0.0000000775     RAT   1.0000000004
 IT   6  charge   DNS       -0.0455640910
                  INT       -0.0455640910     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000667089
                  INT       -0.0000667089     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000030344
                  INT        0.0000030344     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332382226
                  INT       -0.0332382226     RAT   1.0000000000
 IT   7  spin     DNS        0.0000809514
                  INT        0.0000809514     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000074759
                  INT       -0.0000074759     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135148931
                  INT       -0.0135148931     RAT   1.0000000000
 IT   8  spin     DNS        0.0006318345
                  INT        0.0006318345     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000215628
                  INT       -0.0000215628     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999690946
 <SCF>:     TOTDOSEF    32.7683030942  TOTDOSEFX   32.7683030942

 <CHRDNS>:  TOTNOS       8.9999690946  DQ          -0.0000309054
 <CHRDNS>:  TOTDOS      32.7683030942  TOTDOSX     32.7683030942


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003091 els.
 E_F CORRECTION      0.00000094
 NEW FERMI ENERGY    0.69817366


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0001  -0.00000  0.00000    -0.21 s     -0.00
  p    1.7074   1.5373    0.0004  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0018   0.0001  -0.00018 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum   3.9181   2.9787    0.0027   0.0000  -0.00017 -0.00000    -0.21 v+c   -0.21
 E_band         1.28516728 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0001  -0.0000   0.00000  0.00000    -0.20 s      0.07
  p    2.7904   0.6737   -0.0026   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d   16.2727   2.5999   -0.0535  -0.0006   0.00239 -0.00004    -0.01 cor    0.07
  f    0.4018   0.0668    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  19.6695   3.9028   -0.0558  -0.0006   0.00238 -0.00004    -0.21 v+c   -0.14
 E_band         2.20319017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0001  -0.0001   0.00000  0.00000    -0.56 s      0.57
  p    2.6291   0.7385   -0.0018  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.6064   3.5896   -0.0414  -0.0054   0.00109  0.00008     0.04 cor    0.57
  f    0.3864   0.0636    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  21.8217   4.9964   -0.0429  -0.0056   0.00109  0.00008    -0.52 v+c    0.05
 E_band         2.85270663 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0002   0.00000  0.00000    -0.99 s      1.33
  p    2.5783   0.7775   -0.0014  -0.0002   0.00004 -0.00000     0.00 ns    -0.01
  d   18.6024   4.6015    0.0245  -0.0132  -0.00398  0.00013     0.10 cor    1.32
  f    0.3718   0.0607    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  21.7527   6.0763    0.0234  -0.0135  -0.00398  0.00012    -0.89 v+c    0.43
 E_band         3.49324131 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0004   0.0000  -0.00000 -0.00000     0.15 s      0.00
  p    1.6596   1.5402    0.0008  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0012  -0.0001   0.00012 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.2089   3.0034   -0.0004  -0.0002   0.00011  0.00000     0.16 v+c    0.16
 E_band         1.27274002 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0004  -0.0000  -0.00000  0.00000    -0.03 s     -0.00
  p    2.4272   0.7100    0.0006  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   13.3551   2.5929    0.0275  -0.0001  -0.00118  0.00002     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  16.4196   3.9262    0.0282  -0.0003  -0.00118  0.00002    -0.02 v+c   -0.02
 E_band         2.17287459 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0004   0.0000  -0.00000 -0.00000     0.21 s     -0.32
  p    2.3117   0.7705    0.0006  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   17.8269   3.5863    0.0430   0.0030  -0.00107 -0.00006    -0.03 cor   -0.32
  f    0.3869   0.0649   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  20.7593   5.0181    0.0437   0.0029  -0.00108 -0.00006     0.18 v+c   -0.14
 E_band         2.81791858 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0004   0.0002  -0.00000 -0.00000     1.39 s     -2.34
  p    2.2892   0.8041    0.0002   0.0003  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.0865   4.6066    0.0099   0.0225   0.00846 -0.00028    -0.20 cor   -2.33
  f    0.3716   0.0620   -0.0003  -0.0000   0.00002 -0.00000    0.00
 sum  23.9855   6.0987    0.0102   0.0230   0.00846 -0.00028     1.19 v+c   -1.14
 E_band         3.46722274 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7683   9.0000             0.0013           -0.00003
 E_band         4.88933622 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978652562432838     
 <SCF>:   QEL    21.902806949804521     
 <SCF>:   QEL    22.996362565720766     
 <SCF>:   QEL    24.076329727775697     
 <SCF>:   QEL    13.003448571840828     
 <SCF>:   QEL    21.926235773303603     
 <SCF>:   QEL    23.018120297616150     
 <SCF>:   QEL    24.098687006054405     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97865  -0.02135  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90281  -0.09719  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633   0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92624  -0.07376  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09869   0.09869   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943394

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  5.0282D-05     B =  3.1438D-05
     rms-error for type  2:  V =  8.3153D-05     B =  1.7576D-05
     rms-error for type  3:  V =  5.4815D-05     B =  7.7802D-05
     rms-error for type  4:  V =  8.2985D-05     B =  5.8566D-05
     rms-error for type  5:  V =  9.2447D-05     B =  1.2856D-05
     rms-error for type  6:  V =  1.0135D-04     B =  3.4433D-05
     rms-error for type  7:  V =  2.8502D-05     B =  6.2144D-05
     rms-error for type  8:  V =  2.2469D-04     B =  1.5992D-04
     iter.  70     average:  V =  2.2469D-04     B =  1.5992D-04

     execution time for last iteration        11.057 sec


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


 *******************************************************************************
  70 ERR 0.225E-03 0.160E-03 EF  0.69817  0.00000 D  32.768 M   0.0013  -0.0000
     ETOT      -3090.29943394    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391704     2     2    core     -
          Al     1  13   2  s  1/2      -6.753902     2     4    core     -
          Al     1  13   2  p  1/2      -3.997027
          Al     1  13   2  p  3/2      -3.964698     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629469     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140439     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696249
          Ti     2  22   2  p  3/2     -31.273251     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376504     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692247
          Ti     2  22   3  p  3/2      -1.644110     6    18    core     -

          V      3  23   1  s  1/2    -392.037317     2     2    core     -
          V      3  23   2  s  1/2     -42.992722     2     4    core     -
          V      3  23   2  p  1/2     -36.117071
          V      3  23   2  p  3/2     -35.596778     6    10    core     -
          V      3  23   3  s  1/2      -3.938714     2    12    core     -
          V      3  23   3  p  1/2      -2.082307
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208032     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053041     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741295
          Cr     4  24   2  p  3/2     -40.107700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492232     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461814
          Cr     4  24   3  p  3/2      -2.385090     6    18    core     -

          Al     5  13   1  s  1/2    -109.404698     2     2    core     -
          Al     5  13   2  s  1/2      -6.763533     2     4    core     -
          Al     5  13   2  p  1/2      -4.006770
          Al     5  13   2  p  3/2      -3.974424     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642784     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154923     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710605
          Ti     6  22   2  p  3/2     -31.287612     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654100     6    18    core     -

          V      7  23   1  s  1/2    -392.050170     2     2    core     -
          V      7  23   2  s  1/2     -43.005926     2     4    core     -
          V      7  23   2  p  1/2     -36.130229
          V      7  23   2  p  3/2     -35.609938     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092560
          V      7  23   3  p  3/2      -2.031028     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216497     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061025     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749316
          Cr     8  24   2  p  3/2     -40.115717     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499268     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468500
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170460      -345272.356    -0.997
   1   1s1/2  1/2  -1   2    -109.39170252       345272.357     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390335       -23340.208    -1.000
   1   2s1/2  1/2  -1   2      -6.75390111        23340.206     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96469915        -3544.621    -1.000
   1   2p3/2 -1/2  -2   4      -3.96469829        -1181.619    -0.333
   1   2p1/2 -1/2   1   5      -3.99702705        -6006.358     0.333
   1   2p3/2  1/2  -2   2      -3.96469744         1181.462     0.333
   1   2p1/2  1/2   1   2      -3.99702790         6006.515    -0.333
   1   2p3/2  3/2  -2   2      -3.96469658         3544.621     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    -355.62946850     -1761355.188    -0.992
   2   1s1/2  1/2  -1   1    -355.62946865      1761355.187     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14044739      -154129.646    -0.999
   2   2s1/2  1/2  -1   2     -38.14043122       154129.735     0.999
                                                      0.089    -0.000

   2   2p3/2 -3/2  -2  10     -31.27325689       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.27325268        -8615.668    -0.333
   2   2p1/2 -1/2   1   5     -31.69624705       -45067.694     0.332
   2   2p3/2  1/2  -2   2     -31.27324846         8615.236     0.333
   2   2p1/2  1/2   1   2     -31.69625119        45068.110    -0.332
   2   2p3/2  3/2  -2   2     -31.27324424        25846.363     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37652695       -21229.535    -1.000
   2   3s1/2  1/2  -1   3      -3.37648082        21229.514     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.64413281        -2968.300    -1.000
   2   3p3/2 -1/2  -2   3      -1.64411780         -990.213    -0.332
   2   3p1/2 -1/2   1   5      -1.69223903        -5189.624     0.332
   2   3p3/2  1/2  -2   3      -1.64410280          988.654     0.334
   2   3p1/2  1/2   1   3      -1.69225407         5191.188    -0.334
   2   3p3/2  3/2  -2   3      -1.64408781         2968.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.066
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000023

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03731713     -2023733.451    -0.991
   3   1s1/2  1/2  -1   1    -392.03731668      2023733.468     0.991
                                                      0.017    -0.000

   3   2s1/2 -1/2  -1   7     -42.99279358      -180157.677    -0.998
   3   2s1/2  1/2  -1   3     -42.99265029       180158.468     0.998
                                                      0.791    -0.000

   3   2p3/2 -3/2  -2   9     -35.59683477       -30276.036    -0.998
   3   2p3/2 -1/2  -2   3     -35.59679721       -10093.866    -0.333
   3   2p1/2 -1/2   1   5     -36.11705231       -53011.720     0.332
   3   2p3/2  1/2  -2   3     -35.59675966        10090.204     0.333
   3   2p1/2  1/2   1   3     -36.11708908        53015.247    -0.332
   3   2p3/2  3/2  -2   2     -35.59672211        30276.170     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93889942       -25393.825    -1.000
   3   3s1/2  1/2  -1   3      -3.93852781        25393.572     1.000
                                                     -0.253     0.000

   3   3p3/2 -3/2  -2  14      -2.02103005        -3600.646    -1.000
   3   3p3/2 -1/2  -2   4      -2.02090849        -1206.238    -0.328
   3   3p1/2 -1/2   1   5      -2.08224656        -6318.416     0.328
   3   3p3/2  1/2  -2   3      -2.02078740         1194.276     0.338
   3   3p1/2  1/2   1   3      -2.08236802         6330.436    -0.338
   3   3p3/2  3/2  -2   3      -2.02066680         3600.586     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.552
                                      (S)             0.555
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000101

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20803392     -2312160.246    -0.990
   4   1s1/2  1/2  -1   2    -430.20803091      2312160.312     0.990
                                                      0.066    -0.000

   4   2s1/2 -1/2  -1   7     -48.05323684      -209108.534    -0.998
   4   2s1/2  1/2  -1   3     -48.05284513       209110.711     0.998
                                                      2.177    -0.000

   4   2p3/2 -3/2  -2   9     -40.10785344       -35186.468    -0.998
   4   2p3/2 -1/2  -2   3     -40.10775100       -11733.655    -0.332
   4   2p1/2 -1/2   1   5     -40.74124500       -61878.723     0.331
   4   2p3/2  1/2  -2   3     -40.10764860        11724.120     0.333
   4   2p1/2  1/2   1   3     -40.74134514        61887.885    -0.332
   4   2p3/2  3/2  -2   3     -40.10754623        35186.836     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49269111       -29943.041    -1.000
   4   3s1/2  1/2  -1   3      -4.49177350        29942.078     1.000
                                                     -0.963     0.000

   4   3p3/2 -3/2  -2  14      -2.38553521        -4285.240    -1.000
   4   3p3/2 -1/2  -2   4      -2.38523581        -1442.622    -0.323
   4   3p1/2 -1/2   1   5      -2.46166683        -7549.188     0.323
   4   3p3/2  1/2  -2   3      -2.38493875         1414.608     0.343
   4   3p1/2  1/2   1   3      -2.46196528         7577.418    -0.343
   4   3p3/2  3/2  -2   3      -2.38464397         4285.022     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.274
                                      (S)             1.279
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000099

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469737      -345274.334    -0.997
   5   1s1/2  1/2  -1   2    -109.40469848       345274.336     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353261       -23347.315    -1.000
   5   2s1/2  1/2  -1   2      -6.76353354        23347.316     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442362        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442397        -1182.076    -0.333
   5   2p1/2 -1/2   1   6      -4.00677061        -6009.321     0.333
   5   2p3/2  1/2  -2   2      -3.97442431         1182.139     0.333
   5   2p1/2  1/2   1   2      -4.00677026         6009.257    -0.333
   5   2p3/2  3/2  -2   2      -3.97442466         3546.323     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    -355.64278461     -1761354.237    -0.992
   6   1s1/2  1/2  -1   2    -355.64278338      1761354.242     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15492166      -154129.104    -0.999
   6   2s1/2  1/2  -1   2     -38.15492473       154129.081     0.999
                                                     -0.023     0.000

   6   2p3/2 -3/2  -2  10     -31.28761124       -25846.050    -0.998
   6   2p3/2 -1/2  -2   3     -31.28761187        -8615.317    -0.333
   6   2p1/2 -1/2   1   5     -31.71060489       -45067.382     0.332
   6   2p3/2  1/2  -2   2     -31.28761251         8615.382     0.333
   6   2p1/2  1/2   1   2     -31.71060428        45067.321    -0.332
   6   2p3/2  3/2  -2   2     -31.28761315        25846.045     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748860       -21248.827    -1.000
   6   3s1/2  1/2  -1   3      -3.38749639        21248.842     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409638        -2972.737    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409861         -990.797    -0.333
   6   3p1/2 -1/2   1   5      -1.70232759        -5198.100     0.333
   6   3p3/2  1/2  -2   3      -1.65410084          991.029     0.333
   6   3p1/2  1/2   1   3      -1.70232533         5197.862    -0.333
   6   3p3/2  3/2  -2   3      -1.65410308         2972.742     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:  0.00000011

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05017011     -2023733.600    -0.991
   7   1s1/2  1/2  -1   1    -392.05016940      2023733.592     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00588446      -180158.365    -0.998
   7   2s1/2  1/2  -1   3     -43.00596707       180157.904     0.998
                                                     -0.461     0.000

   7   2p3/2 -3/2  -2   9     -35.60990613       -30276.066    -0.998
   7   2p3/2 -1/2  -2   3     -35.60992766       -10090.959    -0.333
   7   2p1/2 -1/2   1   5     -36.13023950       -53014.352     0.332
   7   2p3/2  1/2  -2   3     -35.60994919        10093.059     0.333
   7   2p1/2  1/2   1   3     -36.13021843        53012.332    -0.332
   7   2p3/2  3/2  -2   2     -35.60997072        30275.988     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94948587       -25408.326    -1.000
   7   3s1/2  1/2  -1   3      -3.94969899        25408.482     1.000
                                                      0.156    -0.000

   7   3p3/2 -3/2  -2  14      -2.03092407        -3604.171    -1.000
   7   3p3/2 -1/2  -2   3      -2.03099315        -1197.994    -0.336
   7   3p1/2 -1/2   1   5      -2.09259443        -6333.978     0.336
   7   3p3/2  1/2  -2   3      -2.03106239         1204.833     0.330
   7   3p1/2  1/2   1   3      -2.09252496         6327.101    -0.330
   7   3p3/2  3/2  -2   3      -2.03113179         3604.209     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.311
                                      (S)            -0.312
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000048

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21649552     -2312161.815    -0.990
   8   1s1/2  1/2  -1   2    -430.21649851      2312161.707     0.990
                                                     -0.108     0.000

   8   2s1/2 -1/2  -1   7     -48.06068625      -209112.194    -0.998
   8   2s1/2  1/2  -1   3     -48.06136344       209108.421     0.998
                                                     -3.772     0.000

   8   2p3/2 -3/2  -2   9     -40.11545165       -35187.139    -0.998
   8   2p3/2 -1/2  -2   3     -40.11562833       -11720.720    -0.333
   8   2p1/2 -1/2   1   5     -40.74940205       -61891.500     0.332
   8   2p3/2  1/2  -2   3     -40.11580510        11737.181     0.332
   8   2p1/2  1/2   1   3     -40.74922919        61875.686    -0.331
   8   2p3/2  3/2  -2   3     -40.11598197        35186.502     0.998
                                                      0.010     0.000

   8   3s1/2 -1/2  -1  11      -4.49847273       -29949.598    -1.000
   8   3s1/2  1/2  -1   3      -4.50006361        29951.220     1.000
                                                      1.622    -0.000

   8   3p3/2 -3/2  -2  14      -2.39095705        -4287.030    -1.000
   8   3p3/2 -1/2  -2   4      -2.39146568        -1405.482    -0.351
   8   3p1/2 -1/2   1   5      -2.46876564        -7590.834     0.351
   8   3p3/2  1/2  -2   3      -2.39198113         1454.093     0.315
   8   3p1/2  1/2   1   3      -2.46824786         7541.856    -0.315
   8   3p3/2  3/2  -2   3      -2.39250367         4287.397     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.249
                                      (S)            -2.259
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000159


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318124558
                  INT       -0.0318124558     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000114883
                  INT       -0.0000114883     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002845
                  INT        0.0000002845     RAT   0.9999999999
 IT   2  charge   DNS       -0.0337287219
                  INT       -0.0337287219     RAT   1.0000000000
 IT   2  spin     DNS        0.0000012395
                  INT        0.0000012395     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000086021
                  INT       -0.0000086021     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106539898
                  INT       -0.0106539898     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002895266
                  INT       -0.0002895266     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000074130
                  INT        0.0000074130     RAT   1.0000000000
 IT   4  charge   DNS        0.0087979642
                  INT        0.0087979642     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004470602
                  INT       -0.0004470602     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000018021
                  INT        0.0000018021     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323657712
                  INT       -0.0323657712     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000090397
                  INT       -0.0000090397     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000766
                  INT       -0.0000000766     RAT   1.0000000006
 IT   6  charge   DNS       -0.0455640384
                  INT       -0.0455640384     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000646987
                  INT       -0.0000646987     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000029299
                  INT        0.0000029299     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332383378
                  INT       -0.0332383378     RAT   1.0000000000
 IT   7  spin     DNS        0.0000783167
                  INT        0.0000783167     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000072498
                  INT       -0.0000072498     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135150946
                  INT       -0.0135150946     RAT   1.0000000000
 IT   8  spin     DNS        0.0006107963
                  INT        0.0006107963     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000208568
                  INT       -0.0000208568     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998947
 <SCF>:     TOTDOSEF    32.7679989702  TOTDOSEFX   32.7679989702

 <CHRDNS>:  TOTNOS       8.9999998947  DQ          -0.0000001053
 <CHRDNS>:  TOTDOS      32.7679989702  TOTDOSX     32.7679989702


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

 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    0.69817367


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0001  -0.00000  0.00000    -0.20 s     -0.00
  p    1.7073   1.5373    0.0004  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0017   0.0001  -0.00018 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum   3.9181   2.9787    0.0026   0.0000  -0.00017 -0.00000    -0.20 v+c   -0.20
 E_band         1.28516737 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0001  -0.0000   0.00000  0.00000    -0.19 s      0.07
  p    2.7904   0.6737   -0.0025   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d   16.2726   2.5999   -0.0518  -0.0006   0.00231 -0.00004    -0.01 cor    0.07
  f    0.4018   0.0668    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  19.6693   3.9028   -0.0540  -0.0006   0.00230 -0.00004    -0.20 v+c   -0.14
 E_band         2.20318665 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0001  -0.0001   0.00000  0.00000    -0.54 s      0.55
  p    2.6291   0.7385   -0.0018  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.6062   3.5896   -0.0400  -0.0053   0.00105  0.00008     0.04 cor    0.55
  f    0.3864   0.0636    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  21.8214   4.9964   -0.0415  -0.0054   0.00105  0.00008    -0.50 v+c    0.05
 E_band         2.85270525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0001  -0.0002   0.00000  0.00000    -0.96 s      1.28
  p    2.5782   0.7775   -0.0014  -0.0002   0.00004 -0.00000     0.00 ns    -0.01
  d   18.6022   4.6015    0.0235  -0.0127  -0.00383  0.00012     0.10 cor    1.27
  f    0.3718   0.0607    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  21.7524   6.0763    0.0225  -0.0130  -0.00383  0.00012    -0.86 v+c    0.41
 E_band         3.49324189 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0004   0.0000  -0.00000 -0.00000     0.15 s      0.00
  p    1.6596   1.5402    0.0008  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0012  -0.0001   0.00011 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.2089   3.0034   -0.0004  -0.0002   0.00011  0.00000     0.15 v+c    0.15
 E_band         1.27273980 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0004  -0.0000  -0.00000  0.00000    -0.03 s     -0.00
  p    2.4272   0.7100    0.0006  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   13.3551   2.5929    0.0266  -0.0001  -0.00114  0.00002     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  16.4195   3.9262    0.0273  -0.0003  -0.00114  0.00002    -0.02 v+c   -0.02
 E_band         2.17287302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0004   0.0000  -0.00000 -0.00000     0.20 s     -0.31
  p    2.3116   0.7705    0.0006  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   17.8267   3.5863    0.0416   0.0029  -0.00103 -0.00006    -0.03 cor   -0.31
  f    0.3869   0.0649   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  20.7592   5.0181    0.0422   0.0028  -0.00104 -0.00006     0.18 v+c   -0.13
 E_band         2.81791864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0004   0.0002  -0.00000 -0.00000     1.35 s     -2.26
  p    2.2891   0.8041    0.0002   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.0864   4.6066    0.0096   0.0218   0.00818 -0.00027    -0.19 cor   -2.25
  f    0.3716   0.0620   -0.0003  -0.0000   0.00002 -0.00000    0.00
 sum  23.9854   6.0987    0.0099   0.0222   0.00818 -0.00027     1.15 v+c   -1.10
 E_band         3.46722784 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0012           -0.00003
 E_band         4.88933619 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978653218136710     
 <SCF>:   QEL    21.902800557644444     
 <SCF>:   QEL    22.996360217663391     
 <SCF>:   QEL    24.076330795731440     
 <SCF>:   QEL    13.003447895169989     
 <SCF>:   QEL    21.926233007128520     
 <SCF>:   QEL    23.018120692643524     
 <SCF>:   QEL    24.098695314713147     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97865  -0.02135  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633   0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943396

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  3.2430D-05     B =  3.1351D-05
     rms-error for type  2:  V =  1.3812D-05     B =  1.7420D-05
     rms-error for type  3:  V =  3.8033D-05     B =  7.7425D-05
     rms-error for type  4:  V =  5.9803D-05     B =  5.9476D-05
     rms-error for type  5:  V =  7.1229D-05     B =  1.2955D-05
     rms-error for type  6:  V =  5.5446D-05     B =  3.4891D-05
     rms-error for type  7:  V =  2.4739D-05     B =  6.2312D-05
     rms-error for type  8:  V =  1.3386D-04     B =  1.5652D-04
     iter.  71     average:  V =  1.3386D-04     B =  1.5652D-04

     execution time for last iteration        11.061 sec


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


 *******************************************************************************
  71 ERR 0.134E-03 0.157E-03 EF  0.69817  0.00000 D  32.768 M   0.0012  -0.0000
     ETOT      -3090.29943396    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391703     2     2    core     -
          Al     1  13   2  s  1/2      -6.753902     2     4    core     -
          Al     1  13   2  p  1/2      -3.997027
          Al     1  13   2  p  3/2      -3.964697     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629454     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140432     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696241
          Ti     2  22   2  p  3/2     -31.273242     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037308     2     2    core     -
          V      3  23   2  s  1/2     -42.992719     2     4    core     -
          V      3  23   2  p  1/2     -36.117067
          V      3  23   2  p  3/2     -35.596775     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208019     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053037     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741290
          Cr     4  24   2  p  3/2     -40.107695     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492232     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461814
          Cr     4  24   3  p  3/2      -2.385089     6    18    core     -

          Al     5  13   1  s  1/2    -109.404698     2     2    core     -
          Al     5  13   2  s  1/2      -6.763533     2     4    core     -
          Al     5  13   2  p  1/2      -4.006770
          Al     5  13   2  p  3/2      -3.974424     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642776     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154919     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710600
          Ti     6  22   2  p  3/2     -31.287608     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050164     2     2    core     -
          V      7  23   2  s  1/2     -43.005924     2     4    core     -
          V      7  23   2  p  1/2     -36.130227
          V      7  23   2  p  3/2     -35.609937     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031028     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216484     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061021     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749311
          Cr     8  24   2  p  3/2     -40.115712     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499268     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468500
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170368      -345272.357    -0.997
   1   1s1/2  1/2  -1   2    -109.39170183       345272.357     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390279       -23340.206    -1.000
   1   2s1/2  1/2  -1   2      -6.75390080        23340.204     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96469849        -3544.621    -1.000
   1   2p3/2 -1/2  -2   4      -3.96469773        -1181.610    -0.333
   1   2p1/2 -1/2   1   5      -3.99702658        -6006.366     0.333
   1   2p3/2  1/2  -2   6      -3.96469697         1181.470     0.333
   1   2p1/2  1/2   1   2      -3.99702734         6006.506    -0.333
   1   2p3/2  3/2  -2   2      -3.96469621         3544.621     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    -355.62945426     -1761355.179    -0.992
   2   1s1/2  1/2  -1   1    -355.62945441      1761355.178     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14043923      -154129.637    -0.999
   2   2s1/2  1/2  -1   2     -38.14042482       154129.717     0.999
                                                      0.080    -0.000

   2   2p3/2 -3/2  -2  10     -31.27324813       -25846.346    -0.998
   2   2p3/2 -1/2  -2   3     -31.27324438        -8615.643    -0.333
   2   2p1/2 -1/2   1   5     -31.69623915       -45067.711     0.332
   2   2p3/2  1/2  -2   2     -31.27324062         8615.259     0.333
   2   2p1/2  1/2   1   2     -31.69624283        45068.082    -0.332
   2   2p3/2  3/2  -2   2     -31.27323686        25846.359     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37652294       -21229.525    -1.000
   2   3s1/2  1/2  -1   3      -3.37648182        21229.505     1.000
                                                     -0.019     0.000

   2   3p3/2 -3/2  -2  14      -1.64412908        -2968.298    -1.000
   2   3p3/2 -1/2  -2   3      -1.64411570         -990.127    -0.332
   2   3p1/2 -1/2   1   5      -1.69223853        -5189.706     0.332
   2   3p3/2  1/2  -2   3      -1.64410234          988.738     0.334
   2   3p1/2  1/2   1   3      -1.69225193         5191.100    -0.334
   2   3p3/2  3/2  -2   3      -1.64408898         2968.293     1.000
                                                     -0.000     0.000

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


          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    -392.03730860     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.03730822      2023733.460     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.99278412      -180157.702    -0.998
   3   2s1/2  1/2  -1   3     -42.99265328       180158.424     0.998
                                                      0.722    -0.000

   3   2p3/2 -3/2  -2   9     -35.59682603       -30276.039    -0.998
   3   2p3/2 -1/2  -2   3     -35.59679174       -10093.706    -0.333
   3   2p1/2 -1/2   1   5     -36.11705004       -53011.870     0.332
   3   2p3/2  1/2  -2   3     -35.59675746        10090.362     0.333
   3   2p1/2  1/2   1   3     -36.11708360        53015.089    -0.332
   3   2p3/2  3/2  -2   2     -35.59672318        30276.162     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93888291       -25393.811    -1.000
   3   3s1/2  1/2  -1   3      -3.93854359        25393.580     1.000
                                                     -0.232     0.000

   3   3p3/2 -3/2  -2  14      -2.02101392        -3600.643    -1.000
   3   3p3/2 -1/2  -2   4      -2.02090296        -1205.709    -0.328
   3   3p1/2 -1/2   1   5      -2.08225141        -6318.946     0.328
   3   3p3/2  1/2  -2   3      -2.02079240         1194.787     0.338
   3   3p1/2  1/2   1   3      -2.08236231         6329.922    -0.338
   3   3p3/2  3/2  -2   3      -2.02068224         3600.588     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.504
                                      (S)             0.506
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000093

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20802074     -2312160.236    -0.990
   4   1s1/2  1/2  -1   2    -430.20801806      2312160.295     0.990
                                                      0.058    -0.000

   4   2s1/2 -1/2  -1   7     -48.05320945      -209108.646    -0.998
   4   2s1/2  1/2  -1   3     -48.05286386       209110.566     0.998
                                                      1.920    -0.000

   4   2p3/2 -3/2  -2   9     -40.10783008       -35186.486    -0.998
   4   2p3/2 -1/2  -2   3     -40.10773970       -11733.092    -0.332
   4   2p1/2 -1/2   1   5     -40.74124552       -61879.256     0.331
   4   2p3/2  1/2  -2   3     -40.10764935        11724.679     0.333
   4   2p1/2  1/2   1   3     -40.74133388        61887.340    -0.332
   4   2p3/2  3/2  -2   3     -40.10755902        35186.810     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49263684       -29942.981    -1.000
   4   3s1/2  1/2  -1   3      -4.49182742        29942.131     1.000
                                                     -0.851     0.000

   4   3p3/2 -3/2  -2  14      -2.38548247        -4285.226    -1.000
   4   3p3/2 -1/2  -2   4      -2.38521862        -1440.917    -0.324
   4   3p1/2 -1/2   1   5      -2.46168371        -7550.904     0.324
   4   3p3/2  1/2  -2   3      -2.38495658         1416.207     0.342
   4   3p1/2  1/2   1   3      -2.46194696         7575.805    -0.342
   4   3p3/2  3/2  -2   3      -2.38469633         4285.034     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.123
                                      (S)             1.128
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000088

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469795      -345274.336    -0.997
   5   1s1/2  1/2  -1   2    -109.40469893       345274.337     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353226       -23347.315    -1.000
   5   2s1/2  1/2  -1   2      -6.76353308        23347.315     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442327        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442358        -1182.079    -0.333
   5   2p1/2 -1/2   1   6      -4.00677018        -6009.318     0.333
   5   2p3/2  1/2  -2   2      -3.97442389         1182.136     0.333
   5   2p1/2  1/2   1   2      -4.00676988         6009.261    -0.333
   5   2p3/2  3/2  -2   2      -3.97442419         3546.322     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    -355.64277608     -1761354.232    -0.992
   6   1s1/2  1/2  -1   2    -355.64277496      1761354.236     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15491772      -154129.096    -0.999
   6   2s1/2  1/2  -1   2     -38.15492103       154129.072     0.999
                                                     -0.024     0.000

   6   2p3/2 -3/2  -2  10     -31.28760679       -25846.048    -0.998
   6   2p3/2 -1/2  -2   3     -31.28760751        -8615.312    -0.333
   6   2p1/2 -1/2   1   5     -31.71060057       -45067.382     0.332
   6   2p3/2  1/2  -2   6     -31.28760822         8615.385     0.333
   6   2p1/2  1/2   1   2     -31.71059987        45067.313    -0.332
   6   2p3/2  3/2  -2   2     -31.28760894        25846.043     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748741       -21248.822    -1.000
   6   3s1/2  1/2  -1   3      -3.38749607        21248.837     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409524        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409779         -990.780    -0.333
   6   3p1/2 -1/2   1   5      -1.70232708        -5198.115     0.333
   6   3p3/2  1/2  -2   3      -1.65410035          991.046     0.333
   6   3p1/2  1/2   1   3      -1.70232450         5197.844    -0.333
   6   3p3/2  3/2  -2   3      -1.65410291         2972.741     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:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05016466     -2023733.594    -0.991
   7   1s1/2  1/2  -1   1    -392.05016401      2023733.587     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00588742      -180158.333    -0.998
   7   2s1/2  1/2  -1   2     -43.00596122       180157.922     0.998
                                                     -0.412     0.000

   7   2p3/2 -3/2  -2   9     -35.60990770       -30276.060    -0.998
   7   2p3/2 -1/2  -2   3     -35.60992693       -10091.071    -0.333
   7   2p1/2 -1/2   1   5     -36.13023646       -53014.242     0.332
   7   2p3/2  1/2  -2   3     -35.60994616        10092.946     0.333
   7   2p1/2  1/2   1   3     -36.13021764        53012.437    -0.332
   7   2p3/2  3/2  -2   2     -35.60996539        30275.990     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94949716       -25408.334    -1.000
   7   3s1/2  1/2  -1   3      -3.94968753        25408.474     1.000
                                                      0.139    -0.000

   7   3p3/2 -3/2  -2  14      -2.03093505        -3604.173    -1.000
   7   3p3/2 -1/2  -2   3      -2.03099677        -1198.356    -0.336
   7   3p1/2 -1/2   1   5      -2.09259058        -6333.614     0.336
   7   3p3/2  1/2  -2   3      -2.03105862         1204.465     0.331
   7   3p1/2  1/2   1   3      -2.09252852         6327.472    -0.330
   7   3p3/2  3/2  -2   3      -2.03112059         3604.207     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.277
                                      (S)            -0.279
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000042

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21648313     -2312161.796    -0.990
   8   1s1/2  1/2  -1   2    -430.21648576      2312161.700     0.990
                                                     -0.096     0.000

   8   2s1/2 -1/2  -1   7     -48.06072003      -209111.968    -0.998
   8   2s1/2  1/2  -1   3     -48.06132182       209108.615     0.998
                                                     -3.353     0.000

   8   2p3/2 -3/2  -2   9     -40.11547631       -35187.100    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563332       -11721.633    -0.333
   8   2p1/2 -1/2   1   5     -40.74938746       -61890.615     0.332
   8   2p3/2  1/2  -2   3     -40.11579041        11736.261     0.332
   8   2p1/2  1/2   1   3     -40.74923385        61876.562    -0.331
   8   2p3/2  3/2  -2   3     -40.11594757        35186.533     0.998
                                                      0.009     0.000

   8   3s1/2 -1/2  -1  11      -4.49856133       -29949.685    -1.000
   8   3s1/2  1/2  -1   3      -4.49997519        29951.126     1.000
                                                      1.440    -0.000

   8   3p3/2 -3/2  -2  14      -2.39104316        -4287.050    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149589        -1408.036    -0.349
   8   3p1/2 -1/2   1   5      -2.46873546        -7588.258     0.349
   8   3p3/2  1/2  -2   3      -2.39195401         1451.238     0.317
   8   3p1/2  1/2   1   3      -2.46827527         7544.731    -0.317
   8   3p3/2  3/2  -2   3      -2.39241772         4287.376     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.000
                                      (S)            -2.009
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000141


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318124675
                  INT       -0.0318124675     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000102843
                  INT       -0.0000102843     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002534
                  INT        0.0000002534     RAT   1.0000000001
 IT   2  charge   DNS       -0.0337284836
                  INT       -0.0337284836     RAT   1.0000000000
 IT   2  spin     DNS        0.0000015348
                  INT        0.0000015348     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000076767
                  INT       -0.0000076767     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106540240
                  INT       -0.0106540240     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002592472
                  INT       -0.0002592472     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000066808
                  INT        0.0000066808     RAT   1.0000000000
 IT   4  charge   DNS        0.0087981516
                  INT        0.0087981516     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003966424
                  INT       -0.0003966424     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000016524
                  INT        0.0000016524     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323657589
                  INT       -0.0323657589     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000080614
                  INT       -0.0000080614     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000740
                  INT       -0.0000000740     RAT   0.9999999994
 IT   6  charge   DNS       -0.0455639834
                  INT       -0.0455639834     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000578159
                  INT       -0.0000578159     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000025985
                  INT        0.0000025985     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332384505
                  INT       -0.0332384505     RAT   1.0000000000
 IT   7  spin     DNS        0.0000692225
                  INT        0.0000692225     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000064362
                  INT       -0.0000064362     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135151567
                  INT       -0.0135151567     RAT   1.0000000000
 IT   8  spin     DNS        0.0005425255
                  INT        0.0005425255     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000185265
                  INT       -0.0000185265     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999981917
 <SCF>:     TOTDOSEF    32.7680132981  TOTDOSEFX   32.7680132981

 <CHRDNS>:  TOTNOS       8.9999981917  DQ          -0.0000018083
 <CHRDNS>:  TOTDOS      32.7680132981  TOTDOSX     32.7680132981


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000181 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.69817372


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0001  -0.00000  0.00000    -0.18 s     -0.00
  p    1.7073   1.5373    0.0003  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0016   0.0001  -0.00016 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum   3.9181   2.9787    0.0023   0.0000  -0.00015 -0.00000    -0.18 v+c   -0.18
 E_band         1.28516759 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0001  -0.0000   0.00000  0.00000    -0.17 s      0.06
  p    2.7904   0.6737   -0.0022   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d   16.2725   2.5999   -0.0461  -0.0006   0.00206 -0.00004    -0.01 cor    0.06
  f    0.4018   0.0668    0.0004   0.0001  -0.00003  0.00000   -0.00
 sum  19.6693   3.9028   -0.0480  -0.0005   0.00205 -0.00004    -0.18 v+c   -0.12
 E_band         2.20318580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0001  -0.0001   0.00000  0.00000    -0.49 s      0.51
  p    2.6291   0.7385   -0.0016  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.6061   3.5896   -0.0355  -0.0048   0.00091  0.00007     0.04 cor    0.50
  f    0.3864   0.0636    0.0003   0.0001  -0.00003  0.00000   -0.00
 sum  21.8214   4.9964   -0.0368  -0.0049   0.00091  0.00007    -0.46 v+c    0.05
 E_band         2.85270445 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0001   0.00000  0.00000    -0.85 s      1.13
  p    2.5782   0.7775   -0.0013  -0.0002   0.00004 -0.00000     0.00 ns    -0.01
  d   18.6022   4.6015    0.0205  -0.0113  -0.00337  0.00011     0.09 cor    1.12
  f    0.3718   0.0607    0.0003   0.0001  -0.00003  0.00000   -0.00
 sum  21.7525   6.0763    0.0195  -0.0115  -0.00337  0.00011    -0.76 v+c    0.36
 E_band         3.49324303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0003   0.0000  -0.00000 -0.00000     0.13 s      0.00
  p    1.6596   1.5402    0.0007  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0011  -0.0001   0.00010 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.2089   3.0034   -0.0004  -0.0002   0.00010  0.00000     0.13 v+c    0.14
 E_band         1.27273978 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0004  -0.0000  -0.00000  0.00000    -0.02 s     -0.01
  p    2.4272   0.7100    0.0005  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   13.3550   2.5929    0.0237  -0.0001  -0.00100  0.00002     0.00 cor   -0.01
  f    0.4032   0.0680   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  16.4195   3.9262    0.0243  -0.0002  -0.00101  0.00002    -0.02 v+c   -0.02
 E_band         2.17287256 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0004   0.0000  -0.00000 -0.00000     0.18 s     -0.28
  p    2.3116   0.7705    0.0005  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.8267   3.5863    0.0370   0.0026  -0.00091 -0.00005    -0.02 cor   -0.28
  f    0.3869   0.0649   -0.0003  -0.0000   0.00001 -0.00000    0.00
 sum  20.7592   5.0181    0.0376   0.0025  -0.00092 -0.00005     0.16 v+c   -0.12
 E_band         2.81791827 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0003   0.0002  -0.00000 -0.00000     1.20 s     -2.01
  p    2.2891   0.8041    0.0001   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.0865   4.6066    0.0087   0.0194   0.00727 -0.00024    -0.17 cor   -2.00
  f    0.3716   0.0620   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9856   6.0987    0.0090   0.0197   0.00727 -0.00024     1.02 v+c   -0.98
 E_band         3.46723258 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0011           -0.00003
 E_band         4.88933712 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978653272279910     
 <SCF>:   QEL    21.902799215164944     
 <SCF>:   QEL    22.996358466651522     
 <SCF>:   QEL    24.076331045957609     
 <SCF>:   QEL    13.003446772252127     
 <SCF>:   QEL    21.926232137845510     
 <SCF>:   QEL    23.018119478862126     
 <SCF>:   QEL    24.098700847423508     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97865  -0.02135  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00345   0.00345  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943398

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  2.6855D-05     B =  3.0387D-05
     rms-error for type  2:  V =  1.6689D-05     B =  1.6145D-05
     rms-error for type  3:  V =  2.4985D-05     B =  7.7437D-05
     rms-error for type  4:  V =  5.5579D-05     B =  5.8835D-05
     rms-error for type  5:  V =  4.5385D-05     B =  1.2791D-05
     rms-error for type  6:  V =  4.4589D-05     B =  3.7552D-05
     rms-error for type  7:  V =  5.9560D-06     B =  5.7295D-05
     rms-error for type  8:  V =  7.5413D-05     B =  1.4186D-04
     iter.  72     average:  V =  7.5413D-05     B =  1.4186D-04

     execution time for last iteration        11.052 sec


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


 *******************************************************************************
  72 ERR 0.754E-04 0.142E-03 EF  0.69817  0.00000 D  32.768 M   0.0011  -0.0000
     ETOT      -3090.29943398    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391701     2     2    core     -
          Al     1  13   2  s  1/2      -6.753902     2     4    core     -
          Al     1  13   2  p  1/2      -3.997027
          Al     1  13   2  p  3/2      -3.964698     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629427     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140420     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696227
          Ti     2  22   2  p  3/2     -31.273229     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376501     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692244
          Ti     2  22   3  p  3/2      -1.644108     6    18    core     -

          V      3  23   1  s  1/2    -392.037285     2     2    core     -
          V      3  23   2  s  1/2     -42.992709     2     4    core     -
          V      3  23   2  p  1/2     -36.117056
          V      3  23   2  p  3/2     -35.596764     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020847     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207979     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053020     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741270
          Cr     4  24   2  p  3/2     -40.107675     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492231     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461813
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404697     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642755     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154911     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710591
          Ti     6  22   2  p  3/2     -31.287598     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387491     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654098     6    18    core     -

          V      7  23   1  s  1/2    -392.050145     2     2    core     -
          V      7  23   2  s  1/2     -43.005917     2     4    core     -
          V      7  23   2  p  1/2     -36.130218
          V      7  23   2  p  3/2     -35.609928     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216444     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061005     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749292
          Cr     8  24   2  p  3/2     -40.115693     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391729     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170188      -345272.355    -0.997
   1   1s1/2  1/2  -1   2    -109.39170023       345272.356     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390302       -23340.203    -1.000
   1   2s1/2  1/2  -1   2      -6.75390124        23340.202     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96469854        -3544.620    -1.000
   1   2p3/2 -1/2  -2   4      -3.96469786        -1181.602    -0.333
   1   2p1/2 -1/2   1   5      -3.99702678        -6006.372     0.333
   1   2p3/2  1/2  -2   2      -3.96469718         1181.478     0.333
   1   2p1/2  1/2   1   2      -3.99702746         6006.497    -0.333
   1   2p3/2  3/2  -2   2      -3.96469650         3544.620     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    -355.62942729     -1761355.160    -0.992
   2   1s1/2  1/2  -1   1    -355.62942744      1761355.159     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14042625      -154129.614    -0.999
   2   2s1/2  1/2  -1   2     -38.14041380       154129.683     0.999
                                                      0.069    -0.000

   2   2p3/2 -3/2  -2  10     -31.27323368       -25846.340    -0.998
   2   2p3/2 -1/2  -2   3     -31.27323044        -8615.614    -0.333
   2   2p1/2 -1/2   1   5     -31.69622560       -45067.725     0.332
   2   2p3/2  1/2  -2   2     -31.27322720         8615.283     0.333
   2   2p1/2  1/2   1   2     -31.69622878        45068.045    -0.332
   2   2p3/2  3/2  -2   2     -31.27322395        25846.352     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37651866       -21229.511    -1.000
   2   3s1/2  1/2  -1   3      -3.37648316        21229.494     1.000
                                                     -0.017     0.000

   2   3p3/2 -3/2  -2  14      -1.64412510        -2968.295    -1.000
   2   3p3/2 -1/2  -2   3      -1.64411356         -990.031    -0.333
   2   3p1/2 -1/2   1   5      -1.69223817        -5189.797     0.332
   2   3p3/2  1/2  -2   3      -1.64410202          988.832     0.334
   2   3p1/2  1/2   1   3      -1.69224974         5191.000    -0.334
   2   3p3/2  3/2  -2   3      -1.64409049         2968.290     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.051
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000017

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03728552     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.03728521      2023733.441     0.991
                                                      0.014    -0.000

   3   2s1/2 -1/2  -1   7     -42.99276703      -180157.717    -0.998
   3   2s1/2  1/2  -1   3     -42.99265155       180158.355     0.998
                                                      0.638    -0.000

   3   2p3/2 -3/2  -2   9     -35.59680902       -30276.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.59677876       -10093.507    -0.333
   3   2p1/2 -1/2   1   5     -36.11704091       -53012.048     0.332
   3   2p3/2  1/2  -2   3     -35.59674850        10090.556     0.333
   3   2p1/2  1/2   1   3     -36.11707053        53014.889    -0.332
   3   2p3/2  3/2  -2   2     -35.59671825        30276.148     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93886229       -25393.789    -1.000
   3   3s1/2  1/2  -1   3      -3.93856281        25393.585     1.000
                                                     -0.205     0.000

   3   3p3/2 -3/2  -2  14      -2.02099381        -3600.638    -1.000
   3   3p3/2 -1/2  -2   4      -2.02089592        -1205.058    -0.329
   3   3p1/2 -1/2   1   5      -2.08225717        -6319.597     0.329
   3   3p3/2  1/2  -2   3      -2.02079835         1195.418     0.337
   3   3p1/2  1/2   1   3      -2.08235505         6329.284    -0.337
   3   3p3/2  3/2  -2   3      -2.02070109         3600.590     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.444
                                      (S)             0.447
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20797989     -2312160.205    -0.990
   4   1s1/2  1/2  -1   2    -430.20797759      2312160.255     0.990
                                                      0.050    -0.000

   4   2s1/2 -1/2  -1   7     -48.05316730      -209108.739    -0.998
   4   2s1/2  1/2  -1   3     -48.05287329       209110.373     0.998
                                                      1.633    -0.000

   4   2p3/2 -3/2  -2   9     -40.10779068       -35186.499    -0.998
   4   2p3/2 -1/2  -2   3     -40.10771379       -11732.460    -0.332
   4   2p1/2 -1/2   1   5     -40.74123270       -61879.840     0.331
   4   2p3/2  1/2  -2   3     -40.10763692        11725.302     0.333
   4   2p1/2  1/2   1   3     -40.74130787        61886.718    -0.332
   4   2p3/2  3/2  -2   3     -40.10756007        35186.775     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49257547       -29942.901    -1.000
   4   3s1/2  1/2  -1   3      -4.49188676        29942.179     1.000
                                                     -0.722     0.000

   4   3p3/2 -3/2  -2  14      -2.38542294        -4285.209    -1.000
   4   3p3/2 -1/2  -2   4      -2.38519865        -1439.023    -0.325
   4   3p1/2 -1/2   1   5      -2.46170184        -7552.806     0.325
   4   3p3/2  1/2  -2   3      -2.38497568         1417.997     0.341
   4   3p1/2  1/2   1   3      -2.46192586         7573.995    -0.341
   4   3p3/2  3/2  -2   3      -2.38475399         4285.046     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.957
                                      (S)             0.961
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000075

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469677      -345274.336    -0.997
   5   1s1/2  1/2  -1   2    -109.40469756       345274.337     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353111       -23347.314    -1.000
   5   2s1/2  1/2  -1   2      -6.76353176        23347.314     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442211        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442235        -1182.085    -0.333
   5   2p1/2 -1/2   1   6      -4.00676889        -6009.311     0.333
   5   2p3/2  1/2  -2   6      -3.97442259         1182.130     0.333
   5   2p1/2  1/2   1   2      -4.00676865         6009.267    -0.333
   5   2p3/2  3/2  -2   2      -3.97442283         3546.322     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    -355.64275568     -1761354.216    -0.992
   6   1s1/2  1/2  -1   2    -355.64275471      1761354.219     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15490987      -154129.072    -0.999
   6   2s1/2  1/2  -1   2     -38.15491261       154129.052     0.999
                                                     -0.020     0.000

   6   2p3/2 -3/2  -2  10     -31.28759750       -25846.042    -0.998
   6   2p3/2 -1/2  -2   3     -31.28759809        -8615.317    -0.333
   6   2p1/2 -1/2   1   5     -31.71059093       -45067.367     0.332
   6   2p3/2  1/2  -2   2     -31.28759868         8615.377     0.333
   6   2p1/2  1/2   1   2     -31.71059036        45067.311    -0.332
   6   2p3/2  3/2  -2   2     -31.28759927        25846.039     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748701       -21248.816    -1.000
   6   3s1/2  1/2  -1   3      -3.38749416        21248.829     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409488        -2972.735    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409698         -990.803    -0.333
   6   3p1/2 -1/2   1   5      -1.70232578        -5198.088     0.333
   6   3p3/2  1/2  -2   3      -1.65409908          991.022     0.333
   6   3p1/2  1/2   1   3      -1.70232366         5197.865    -0.333
   6   3p3/2  3/2  -2   3      -1.65410118         2972.739     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:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05014488     -2023733.576    -0.991
   7   1s1/2  1/2  -1   1    -392.05014432      2023733.571     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00588407      -180158.287    -0.998
   7   2s1/2  1/2  -1   2     -43.00594960       180157.922     0.998
                                                     -0.366     0.000

   7   2p3/2 -3/2  -2   9     -35.60990206       -30276.051    -0.998
   7   2p3/2 -1/2  -2   4     -35.60991913       -10091.174    -0.333
   7   2p1/2 -1/2   1   5     -36.13022643       -53014.131     0.332
   7   2p3/2  1/2  -2   3     -35.60993621        10092.839     0.333
   7   2p1/2  1/2   1   3     -36.13020972        53012.529    -0.332
   7   2p3/2  3/2  -2   2     -35.60995329        30275.989     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94950709       -25408.336    -1.000
   7   3s1/2  1/2  -1   3      -3.94967615        25408.460     1.000
                                                      0.124    -0.000

   7   3p3/2 -3/2  -2  14      -2.03094474        -3604.174    -1.000
   7   3p3/2 -1/2  -2   3      -2.03099956        -1198.694    -0.336
   7   3p1/2 -1/2   1   5      -2.09258637        -6333.271     0.335
   7   3p3/2  1/2  -2   3      -2.03105449         1204.119     0.331
   7   3p1/2  1/2   1   3      -2.09253126         6327.816    -0.331
   7   3p3/2  3/2  -2   3      -2.03110951         3604.204     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.246
                                      (S)            -0.248
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000038

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21644321     -2312161.753    -0.990
   8   1s1/2  1/2  -1   2    -430.21644546      2312161.670     0.990
                                                     -0.083     0.000

   8   2s1/2 -1/2  -1   7     -48.06074544      -209111.689    -0.998
   8   2s1/2  1/2  -1   3     -48.06126484       209108.796     0.998
                                                     -2.894     0.000

   8   2p3/2 -3/2  -2   9     -40.11548999       -35187.050    -0.998
   8   2p3/2 -1/2  -2   3     -40.11562551       -11722.629    -0.333
   8   2p1/2 -1/2   1   5     -40.74935810       -61889.635     0.332
   8   2p3/2  1/2  -2   3     -40.11576108        11735.253     0.332
   8   2p1/2  1/2   1   3     -40.74922553        61877.507    -0.331
   8   2p3/2  3/2  -2   3     -40.11589672        35186.561     0.998
                                                      0.007     0.000

   8   3s1/2 -1/2  -1  11      -4.49865703       -29949.768    -1.000
   8   3s1/2  1/2  -1   3      -4.49987718        29951.013     1.000
                                                      1.245    -0.000

   8   3p3/2 -3/2  -2  14      -2.39113628        -4287.069    -1.000
   8   3p3/2 -1/2  -2   4      -2.39152761        -1410.852    -0.347
   8   3p1/2 -1/2   1   5      -2.46870140        -7585.414     0.347
   8   3p3/2  1/2  -2   3      -2.39192295         1448.131     0.319
   8   3p1/2  1/2   1   3      -2.46830426         7547.853    -0.319
   8   3p3/2  3/2  -2   3      -2.39232245         4287.351     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.725
                                      (S)            -1.732
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000122


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318124759
                  INT       -0.0318124759     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000089816
                  INT       -0.0000089816     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002211
                  INT        0.0000002211     RAT   1.0000000001
 IT   2  charge   DNS       -0.0337281622
                  INT       -0.0337281622     RAT   1.0000000000
 IT   2  spin     DNS        0.0000017032
                  INT        0.0000017032     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000066801
                  INT       -0.0000066801     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106539486
                  INT       -0.0106539486     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002251747
                  INT       -0.0002251747     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000058012
                  INT        0.0000058012     RAT   1.0000000000
 IT   4  charge   DNS        0.0087984713
                  INT        0.0087984713     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003412182
                  INT       -0.0003412182     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000014536
                  INT        0.0000014536     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323657391
                  INT       -0.0323657391     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000070038
                  INT       -0.0000070038     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000686
                  INT       -0.0000000686     RAT   0.9999999999
 IT   6  charge   DNS       -0.0455638739
                  INT       -0.0455638739     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000505276
                  INT       -0.0000505276     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000022321
                  INT        0.0000022321     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332385300
                  INT       -0.0332385300     RAT   1.0000000000
 IT   7  spin     DNS        0.0000597431
                  INT        0.0000597431     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000056115
                  INT       -0.0000056115     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135154636
                  INT       -0.0135154636     RAT   1.0000000000
 IT   8  spin     DNS        0.0004669801
                  INT        0.0004669801     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000159924
                  INT       -0.0000159924     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999940693
 <SCF>:     TOTDOSEF    32.7680321959  TOTDOSEFX   32.7680321959

 <CHRDNS>:  TOTNOS       8.9999940693  DQ          -0.0000059307
 <CHRDNS>:  TOTDOS      32.7680321959  TOTDOSX     32.7680321959


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000593 els.
 E_F CORRECTION      0.00000018
 NEW FERMI ENERGY    0.69817390


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.15 s     -0.00
  p    1.7073   1.5373    0.0003  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0013   0.0001  -0.00014 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0003   0.0001  -0.00003  0.00000   -0.00
 sum   3.9180   2.9787    0.0020   0.0000  -0.00013 -0.00000    -0.16 v+c   -0.16
 E_band         1.28516876 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0001  -0.0000   0.00000  0.00000    -0.15 s      0.05
  p    2.7904   0.6737   -0.0019   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.2725   2.5999   -0.0398  -0.0005   0.00177 -0.00003    -0.01 cor    0.05
  f    0.4018   0.0668    0.0003   0.0001  -0.00003  0.00000   -0.00
 sum  19.6692   3.9028   -0.0415  -0.0004   0.00177 -0.00003    -0.16 v+c   -0.11
 E_band         2.20318897 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0001  -0.0001   0.00000  0.00000    -0.43 s      0.45
  p    2.6291   0.7385   -0.0014  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.6061   3.5896   -0.0305  -0.0042   0.00077  0.00006     0.03 cor    0.44
  f    0.3864   0.0636    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum  21.8214   4.9964   -0.0317  -0.0043   0.00077  0.00006    -0.40 v+c    0.04
 E_band         2.85270634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0001   0.00000  0.00000    -0.72 s      0.96
  p    2.5783   0.7775   -0.0011  -0.0001   0.00003 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0171  -0.0096  -0.00286  0.00009     0.07 cor    0.96
  f    0.3718   0.0607    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum  21.7525   6.0763    0.0163  -0.0098  -0.00286  0.00009    -0.65 v+c    0.31
 E_band         3.49324530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0003   0.0000  -0.00000 -0.00000     0.11 s      0.00
  p    1.6596   1.5402    0.0006  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0009  -0.0001   0.00009 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0003  -0.0000   0.00001 -0.00000    0.00
 sum   4.2089   3.0034   -0.0003  -0.0001   0.00008  0.00000     0.11 v+c    0.12
 E_band         1.27273982 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0003  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    2.4272   0.7100    0.0004  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   13.3550   2.5929    0.0203  -0.0001  -0.00086  0.00001     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  16.4194   3.9262    0.0208  -0.0002  -0.00086  0.00001    -0.02 v+c   -0.02
 E_band         2.17287265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0003   0.0000  -0.00000 -0.00000     0.16 s     -0.25
  p    2.3116   0.7705    0.0004  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.8267   3.5863    0.0320   0.0023  -0.00077 -0.00005    -0.02 cor   -0.25
  f    0.3869   0.0649   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  20.7591   5.0181    0.0325   0.0022  -0.00078 -0.00005     0.14 v+c   -0.11
 E_band         2.81791766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0003   0.0002  -0.00000 -0.00000     1.03 s     -1.73
  p    2.2891   0.8041    0.0001   0.0002  -0.00001 -0.00000    -0.00 ns     0.01
  d   21.0867   4.6066    0.0076   0.0167   0.00628 -0.00021    -0.15 cor   -1.72
  f    0.3716   0.0620   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9857   6.0987    0.0078   0.0170   0.00628 -0.00021     0.88 v+c   -0.85
 E_band         3.46723102 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0010           -0.00003
 E_band         4.88933856 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978655730667045     
 <SCF>:   QEL    21.902803913848263     
 <SCF>:   QEL    22.996360283207391     
 <SCF>:   QEL    24.076332241280905     
 <SCF>:   QEL    13.003444728347379     
 <SCF>:   QEL    21.926231765149648     
 <SCF>:   QEL    23.018117561073812     
 <SCF>:   QEL    24.098695045668670     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943401

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.7473D-05     B =  2.6369D-05
     rms-error for type  2:  V =  5.6781D-05     B =  1.4206D-05
     rms-error for type  3:  V =  2.1608D-05     B =  7.2454D-05
     rms-error for type  4:  V =  6.6645D-05     B =  5.1213D-05
     rms-error for type  5:  V =  3.4109D-05     B =  1.0378D-05
     rms-error for type  6:  V =  6.8992D-05     B =  3.4081D-05
     rms-error for type  7:  V =  5.1789D-06     B =  5.6227D-05
     rms-error for type  8:  V =  1.2589D-04     B =  1.1994D-04
     iter.  73     average:  V =  1.2589D-04     B =  1.1994D-04

     execution time for last iteration        11.053 sec


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


 *******************************************************************************
  73 ERR 0.126E-03 0.120E-03 EF  0.69817  0.00000 D  32.768 M   0.0010  -0.0000
     ETOT      -3090.29943401    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391701     2     2    core     -
          Al     1  13   2  s  1/2      -6.753902     2     4    core     -
          Al     1  13   2  p  1/2      -3.997027
          Al     1  13   2  p  3/2      -3.964698     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629421     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140417     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696224
          Ti     2  22   2  p  3/2     -31.273226     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376501     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692244
          Ti     2  22   3  p  3/2      -1.644107     6    18    core     -

          V      3  23   1  s  1/2    -392.037280     2     2    core     -
          V      3  23   2  s  1/2     -42.992707     2     4    core     -
          V      3  23   2  p  1/2     -36.117053
          V      3  23   2  p  3/2     -35.596761     6    10    core     -
          V      3  23   3  s  1/2      -3.938712     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020847     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207969     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053017     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741266
          Cr     4  24   2  p  3/2     -40.107671     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492231     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404697     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642750     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154909     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710588
          Ti     6  22   2  p  3/2     -31.287596     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387490     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654098     6    18    core     -

          V      7  23   1  s  1/2    -392.050140     2     2    core     -
          V      7  23   2  s  1/2     -43.005915     2     4    core     -
          V      7  23   2  p  1/2     -36.130216
          V      7  23   2  p  3/2     -35.609926     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216435     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061002     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749288
          Cr     8  24   2  p  3/2     -40.115689     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391729     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39170151      -345272.355    -0.997
   1   1s1/2  1/2  -1   2    -109.39169995       345272.356     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390305       -23340.202    -1.000
   1   2s1/2  1/2  -1   2      -6.75390136        23340.201     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96469853        -3544.620    -1.000
   1   2p3/2 -1/2  -2   4      -3.96469788        -1181.599    -0.333
   1   2p1/2 -1/2   1   5      -3.99702683        -6006.375     0.333
   1   2p3/2  1/2  -2   2      -3.96469724         1181.481     0.333
   1   2p1/2  1/2   1   2      -3.99702748         6006.494    -0.333
   1   2p3/2  3/2  -2   2      -3.96469659         3544.620     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    -355.62942090     -1761355.155    -0.992
   2   1s1/2  1/2  -1   1    -355.62942105      1761355.154     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14042311      -154129.609    -0.999
   2   2s1/2  1/2  -1   2     -38.14041134       154129.674     0.999
                                                      0.065    -0.000

   2   2p3/2 -3/2  -2  10     -31.27323021       -25846.339    -0.998
   2   2p3/2 -1/2  -2   3     -31.27322715        -8615.605    -0.333
   2   2p1/2 -1/2   1   5     -31.69622246       -45067.731     0.332
   2   2p3/2  1/2  -2   7     -31.27322408         8615.291     0.333
   2   2p1/2  1/2   1   2     -31.69622546        45068.034    -0.332
   2   2p3/2  3/2  -2   2     -31.27322102        25846.350     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37651733       -21229.507    -1.000
   2   3s1/2  1/2  -1   3      -3.37648378        21229.491     1.000
                                                     -0.016     0.000

   2   3p3/2 -3/2  -2  14      -1.64412384        -2968.295    -1.000
   2   3p3/2 -1/2  -2   3      -1.64411294         -989.998    -0.333
   2   3p1/2 -1/2   1   5      -1.69223817        -5189.829     0.332
   2   3p3/2  1/2  -2   3      -1.64410204          988.865     0.334
   2   3p1/2  1/2   1   3      -1.69224910         5190.966    -0.334
   2   3p3/2  3/2  -2   3      -1.64409114         2968.290     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000016

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03728002     -2023733.423    -0.991
   3   1s1/2  1/2  -1   1    -392.03727974      2023733.436     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.99276232      -180157.725    -0.998
   3   2s1/2  1/2  -1   3     -42.99265190       180158.334     0.998
                                                      0.610    -0.000

   3   2p3/2 -3/2  -2   9     -35.59680447       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.59677554       -10093.442    -0.333
   3   2p1/2 -1/2   1   5     -36.11703897       -53012.108     0.332
   3   2p3/2  1/2  -2   3     -35.59674661        10090.621     0.333
   3   2p1/2  1/2   1   3     -36.11706730        53014.825    -0.332
   3   2p3/2  3/2  -2   2     -35.59671768        30276.144     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93885560       -25393.783    -1.000
   3   3s1/2  1/2  -1   3      -3.93856923        25393.587     1.000
                                                     -0.196     0.000

   3   3p3/2 -3/2  -2  14      -2.02098728        -3600.637    -1.000
   3   3p3/2 -1/2  -2   4      -2.02089369        -1204.844    -0.329
   3   3p1/2 -1/2   1   5      -2.08225915        -6319.811     0.329
   3   3p3/2  1/2  -2   3      -2.02080039         1195.626     0.337
   3   3p1/2  1/2   1   3      -2.08235275         6329.074    -0.337
   3   3p3/2  3/2  -2   3      -2.02070737         3600.590     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.425
                                      (S)             0.427
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000078

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20797017     -2312160.198    -0.990
   4   1s1/2  1/2  -1   2    -430.20796800      2312160.245     0.990
                                                      0.047    -0.000

   4   2s1/2 -1/2  -1   7     -48.05315476      -209108.776    -0.998
   4   2s1/2  1/2  -1   3     -48.05287828       209110.312     0.998
                                                      1.536    -0.000

   4   2p3/2 -3/2  -2   9     -40.10777935       -35186.504    -0.998
   4   2p3/2 -1/2  -2   3     -40.10770705       -11732.245    -0.332
   4   2p1/2 -1/2   1   5     -40.74123042       -61880.040     0.331
   4   2p3/2  1/2  -2   3     -40.10763476        11725.514     0.333
   4   2p1/2  1/2   1   3     -40.74130112        61886.508    -0.332
   4   2p3/2  3/2  -2   3     -40.10756249        35186.764     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49255475       -29942.876    -1.000
   4   3s1/2  1/2  -1   3      -4.49190711        29942.197     1.000
                                                     -0.679     0.000

   4   3p3/2 -3/2  -2  14      -2.38540283        -4285.203    -1.000
   4   3p3/2 -1/2  -2   4      -2.38519199        -1438.380    -0.326
   4   3p1/2 -1/2   1   5      -2.46170819        -7553.452     0.326
   4   3p3/2  1/2  -2   3      -2.38498231         1418.608     0.340
   4   3p1/2  1/2   1   3      -2.46191885         7573.377    -0.340
   4   3p3/2  3/2  -2   3      -2.38477377         4285.050     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.900
                                      (S)             0.904
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000070

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469666      -345274.336    -0.997
   5   1s1/2  1/2  -1   2    -109.40469740       345274.337     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353090       -23347.314    -1.000
   5   2s1/2  1/2  -1   2      -6.76353150        23347.314     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442190        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442213        -1182.087    -0.333
   5   2p1/2 -1/2   1   6      -4.00676864        -6009.310     0.333
   5   2p3/2  1/2  -2   6      -3.97442235         1182.128     0.333
   5   2p1/2  1/2   1   2      -4.00676842         6009.269    -0.333
   5   2p3/2  3/2  -2   2      -3.97442257         3546.322     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    -355.64275094     -1761354.212    -0.992
   6   1s1/2  1/2  -1   2    -355.64275001      1761354.216     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15490807      -154129.067    -0.999
   6   2s1/2  1/2  -1   2     -38.15491076       154129.047     0.999
                                                     -0.020     0.000

   6   2p3/2 -3/2  -2  10     -31.28759537       -25846.041    -0.998
   6   2p3/2 -1/2  -2   3     -31.28759595        -8615.317    -0.333
   6   2p1/2 -1/2   1   5     -31.71058876       -45067.365     0.332
   6   2p3/2  1/2  -2   2     -31.28759653         8615.376     0.333
   6   2p1/2  1/2   1   2     -31.71058820        45067.309    -0.332
   6   2p3/2  3/2  -2   2     -31.28759712        25846.037     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748682       -21248.815    -1.000
   6   3s1/2  1/2  -1   3      -3.38749389        21248.827     1.000
                                                      0.012    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409469        -2972.734    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409678         -990.804    -0.333
   6   3p1/2 -1/2   1   5      -1.70232556        -5198.087     0.333
   6   3p3/2  1/2  -2   3      -1.65409887          991.021     0.333
   6   3p1/2  1/2   1   3      -1.70232345         5197.865    -0.333
   6   3p3/2  3/2  -2   3      -1.65410095         2972.738     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:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05014025     -2023733.572    -0.991
   7   1s1/2  1/2  -1   1    -392.05013971      2023733.567     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00588403      -180158.273    -0.998
   7   2s1/2  1/2  -1   2     -43.00594628       180157.925     0.998
                                                     -0.347     0.000

   7   2p3/2 -3/2  -2   9     -35.60990133       -30276.048    -0.998
   7   2p3/2 -1/2  -2   4     -35.60991756       -10091.215    -0.333
   7   2p1/2 -1/2   1   5     -36.13022398       -53014.089     0.332
   7   2p3/2  1/2  -2   3     -35.60993378        10092.797     0.333
   7   2p1/2  1/2   1   3     -36.13020811        53012.567    -0.332
   7   2p3/2  3/2  -2   2     -35.60995000        30275.989     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94951120       -25408.338    -1.000
   7   3s1/2  1/2  -1   3      -3.94967181        25408.455     1.000
                                                      0.118    -0.000

   7   3p3/2 -3/2  -2  14      -2.03094875        -3604.174    -1.000
   7   3p3/2 -1/2  -2   3      -2.03100084        -1198.829    -0.335
   7   3p1/2 -1/2   1   5      -2.09258487        -6333.135     0.335
   7   3p3/2  1/2  -2   3      -2.03105302         1203.983     0.331
   7   3p1/2  1/2   1   3      -2.09253251         6327.953    -0.331
   7   3p3/2  3/2  -2   3      -2.03110528         3604.203     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.234
                                      (S)            -0.235
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000036

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21643398     -2312161.742    -0.990
   8   1s1/2  1/2  -1   2    -430.21643610      2312161.664     0.990
                                                     -0.078     0.000

   8   2s1/2 -1/2  -1   7     -48.06075629      -209111.598    -0.998
   8   2s1/2  1/2  -1   3     -48.06124710       209108.863     0.998
                                                     -2.735     0.000

   8   2p3/2 -3/2  -2   9     -40.11549707       -35187.033    -0.998
   8   2p3/2 -1/2  -2   3     -40.11562513       -11722.975    -0.333
   8   2p1/2 -1/2   1   5     -40.74935028       -61889.297     0.332
   8   2p3/2  1/2  -2   3     -40.11575324        11734.904     0.332
   8   2p1/2  1/2   1   3     -40.74922500        61877.836    -0.331
   8   2p3/2  3/2  -2   3     -40.11588141        35186.572     0.998
                                                      0.007     0.000

   8   3s1/2 -1/2  -1  11      -4.49869048       -29949.799    -1.000
   8   3s1/2  1/2  -1   3      -4.49984348        29950.976     1.000
                                                      1.176    -0.000

   8   3p3/2 -3/2  -2  14      -2.39116881        -4287.076    -1.000
   8   3p3/2 -1/2  -2   4      -2.39153881        -1411.832    -0.346
   8   3p1/2 -1/2   1   5      -2.46868992        -7584.424     0.346
   8   3p3/2  1/2  -2   3      -2.39191240         1447.060     0.320
   8   3p1/2  1/2   1   3      -2.46831463         7548.931    -0.320
   8   3p3/2  3/2  -2   3      -2.39228970         4287.343     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.629
                                      (S)            -1.637
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000115


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318125050
                  INT       -0.0318125050     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000085205
                  INT       -0.0000085205     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002093
                  INT        0.0000002093     RAT   1.0000000001
 IT   2  charge   DNS       -0.0337279199
                  INT       -0.0337279199     RAT   1.0000000000
 IT   2  spin     DNS        0.0000017663
                  INT        0.0000017663     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000063284
                  INT       -0.0000063284     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538649
                  INT       -0.0106538649     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002135088
                  INT       -0.0002135088     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000055117
                  INT        0.0000055117     RAT   1.0000000000
 IT   4  charge   DNS        0.0087984893
                  INT        0.0087984893     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003220641
                  INT       -0.0003220641     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000013904
                  INT        0.0000013904     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323657473
                  INT       -0.0323657473     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000066324
                  INT       -0.0000066324     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000671
                  INT       -0.0000000671     RAT   1.0000000003
 IT   6  charge   DNS       -0.0455638286
                  INT       -0.0455638286     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000479287
                  INT       -0.0000479287     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000021067
                  INT        0.0000021067     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332385701
                  INT       -0.0332385701     RAT   1.0000000000
 IT   7  spin     DNS        0.0000563374
                  INT        0.0000563374     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000053079
                  INT       -0.0000053079     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135155707
                  INT       -0.0135155707     RAT   1.0000000000
 IT   8  spin     DNS        0.0004410080
                  INT        0.0004410080     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000151097
                  INT       -0.0000151097     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997542
 <SCF>:     TOTDOSEF    32.7679735660  TOTDOSEFX   32.7679735660

 <CHRDNS>:  TOTNOS       8.9999997542  DQ          -0.0000002458
 <CHRDNS>:  TOTDOS      32.7679735660  TOTDOSX     32.7679735660


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000025 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69817391


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.15 s     -0.00
  p    1.7073   1.5373    0.0003  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0013   0.0001  -0.00013 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0003   0.0001  -0.00003  0.00000   -0.00
 sum   3.9180   2.9787    0.0019   0.0000  -0.00012 -0.00000    -0.15 v+c   -0.15
 E_band         1.28516888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0001  -0.0000   0.00000  0.00000    -0.14 s      0.05
  p    2.7903   0.6737   -0.0018   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0376  -0.0005   0.00168 -0.00003    -0.00 cor    0.05
  f    0.4018   0.0668    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum  19.6692   3.9028   -0.0393  -0.0004   0.00167 -0.00003    -0.15 v+c   -0.10
 E_band         2.20318912 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0001  -0.0001   0.00000  0.00000    -0.41 s      0.43
  p    2.6291   0.7385   -0.0013  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.6061   3.5896   -0.0288  -0.0040   0.00072  0.00006     0.03 cor    0.42
  f    0.3864   0.0636    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum  21.8213   4.9964   -0.0299  -0.0041   0.00072  0.00006    -0.38 v+c    0.04
 E_band         2.85270630 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0001   0.00000  0.00000    -0.68 s      0.90
  p    2.5782   0.7775   -0.0011  -0.0001   0.00003 -0.00000     0.00 ns    -0.00
  d   18.6022   4.6015    0.0160  -0.0090  -0.00269  0.00009     0.07 cor    0.90
  f    0.3718   0.0607    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum  21.7525   6.0763    0.0152  -0.0093  -0.00269  0.00009    -0.61 v+c    0.29
 E_band         3.49324566 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0003   0.0000  -0.00000 -0.00000     0.11 s      0.00
  p    1.6596   1.5402    0.0006  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0009  -0.0001   0.00008 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.2089   3.0034   -0.0003  -0.0001   0.00008  0.00000     0.11 v+c    0.11
 E_band         1.27273971 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0003  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    2.4272   0.7100    0.0004  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   13.3550   2.5929    0.0192  -0.0001  -0.00081  0.00001     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  16.4194   3.9262    0.0197  -0.0002  -0.00081  0.00001    -0.01 v+c   -0.02
 E_band         2.17287237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0003   0.0000  -0.00000 -0.00000     0.15 s     -0.24
  p    2.3116   0.7705    0.0004  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0302   0.0021  -0.00072 -0.00005    -0.02 cor   -0.23
  f    0.3869   0.0649   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  20.7591   5.0181    0.0307   0.0021  -0.00073 -0.00005     0.13 v+c   -0.10
 E_band         2.81791742 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0003   0.0002  -0.00000 -0.00000     0.97 s     -1.64
  p    2.2891   0.8041    0.0001   0.0002  -0.00001 -0.00000    -0.00 ns     0.01
  d   21.0867   4.6066    0.0073   0.0158   0.00593 -0.00019    -0.14 cor   -1.63
  f    0.3716   0.0620   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9857   6.0987    0.0074   0.0161   0.00593 -0.00019     0.83 v+c   -0.80
 E_band         3.46723167 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0009           -0.00002
 E_band         4.88933869 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656118221975     
 <SCF>:   QEL    21.902804162873807     
 <SCF>:   QEL    22.996360140837250     
 <SCF>:   QEL    24.076332515456976     
 <SCF>:   QEL    13.003444163046114     
 <SCF>:   QEL    21.926231330183416     
 <SCF>:   QEL    23.018117176008364     
 <SCF>:   QEL    24.098695556500360     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07633   0.07633   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943402

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.4522D-05     B =  2.5403D-05
     rms-error for type  2:  V =  6.0158D-05     B =  1.3730D-05
     rms-error for type  3:  V =  1.8315D-05     B =  7.1605D-05
     rms-error for type  4:  V =  6.6017D-05     B =  4.9509D-05
     rms-error for type  5:  V =  2.7057D-05     B =  9.8899D-06
     rms-error for type  6:  V =  6.7259D-05     B =  3.3928D-05
     rms-error for type  7:  V =  4.7770D-06     B =  5.4525D-05
     rms-error for type  8:  V =  1.1846D-04     B =  1.1315D-04
     iter.  74     average:  V =  1.1846D-04     B =  1.1315D-04

     execution time for last iteration        11.057 sec


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


 *******************************************************************************
  74 ERR 0.118E-03 0.113E-03 EF  0.69817  0.00000 D  32.768 M   0.0009  -0.0000
     ETOT      -3090.29943402    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391699     2     2    core     -
          Al     1  13   2  s  1/2      -6.753903     2     4    core     -
          Al     1  13   2  p  1/2      -3.997028
          Al     1  13   2  p  3/2      -3.964698     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629388     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140405     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696209
          Ti     2  22   2  p  3/2     -31.273211     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692243
          Ti     2  22   3  p  3/2      -1.644107     6    18    core     -

          V      3  23   1  s  1/2    -392.037246     2     2    core     -
          V      3  23   2  s  1/2     -42.992694     2     4    core     -
          V      3  23   2  p  1/2     -36.117038
          V      3  23   2  p  3/2     -35.596746     6    10    core     -
          V      3  23   3  s  1/2      -3.938712     2    12    core     -
          V      3  23   3  p  1/2      -2.082305
          V      3  23   3  p  3/2      -2.020847     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207908     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052992     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741237
          Cr     4  24   2  p  3/2     -40.107642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404697     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642724     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154901     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710578
          Ti     6  22   2  p  3/2     -31.287586     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387490     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702324
          Ti     6  22   3  p  3/2      -1.654097     6    18    core     -

          V      7  23   1  s  1/2    -392.050110     2     2    core     -
          V      7  23   2  s  1/2     -43.005904     2     4    core     -
          V      7  23   2  p  1/2     -36.130203
          V      7  23   2  p  3/2     -35.609913     6    10    core     -
          V      7  23   3  s  1/2      -3.949591     2    12    core     -
          V      7  23   3  p  1/2      -2.092558
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216377     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060981     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749262
          Cr     8  24   2  p  3/2     -40.115664     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391729     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169983      -345272.354    -0.997
   1   1s1/2  1/2  -1   2    -109.39169883       345272.354     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390371       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390264        23340.198     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96469895        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469854        -1181.578    -0.333
   1   2p1/2 -1/2   1   6      -3.99702772        -6006.396     0.333
   1   2p3/2  1/2  -2   2      -3.96469813         1181.502     0.333
   1   2p1/2  1/2   1   2      -3.99702813         6006.471    -0.333
   1   2p3/2  3/2  -2   2      -3.96469772         3544.619     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    -355.62938817     -1761355.129    -0.992
   2   1s1/2  1/2  -1   1    -355.62938832      1761355.128     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14040809      -154129.585    -0.999
   2   2s1/2  1/2  -1   2     -38.14040112       154129.624     0.999
                                                      0.039    -0.000

   2   2p3/2 -3/2  -2  10     -31.27321346       -25846.332    -0.998
   2   2p3/2 -1/2  -2   3     -31.27321166        -8615.538    -0.333
   2   2p1/2 -1/2   1   5     -31.69620805       -45067.778     0.332
   2   2p3/2  1/2  -2   3     -31.27320985         8615.353     0.333
   2   2p1/2  1/2   1   2     -31.69620982        45067.957    -0.332
   2   2p3/2  3/2  -2   2     -31.27320804        25846.339     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650973       -21229.494    -1.000
   2   3s1/2  1/2  -1   3      -3.37648988        21229.484     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.64411648        -2968.292    -1.000
   2   3p3/2 -1/2  -2   3      -1.64411005         -989.765    -0.333
   2   3p1/2 -1/2   1   5      -1.69223971        -5190.059     0.333
   2   3p3/2  1/2  -2   3      -1.64410361          989.096     0.334
   2   3p1/2  1/2   1   3      -1.69224617         5190.730    -0.333
   2   3p3/2  3/2  -2   3      -1.64409718         2968.289     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.028
                                      (S)             0.028
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03724653     -2023733.398    -0.991
   3   1s1/2  1/2  -1   1    -392.03724642      2023733.407     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99273151      -180157.782    -0.998
   3   2s1/2  1/2  -1   2     -42.99265666       180158.196     0.998
                                                      0.414    -0.000

   3   2p3/2 -3/2  -2   9     -35.59677511       -30276.048    -0.998
   3   2p3/2 -1/2  -2   3     -35.59675550       -10092.984    -0.333
   3   2p1/2 -1/2   1   5     -36.11702799       -53012.530     0.332
   3   2p3/2  1/2  -2   3     -35.59673590        10091.072     0.333
   3   2p1/2  1/2   1   3     -36.11704718        53014.371    -0.332
   3   2p3/2  3/2  -2   2     -35.59671630        30276.118     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93880917       -25393.740    -1.000
   3   3s1/2  1/2  -1   3      -3.93861504        25393.606     1.000
                                                     -0.134     0.000

   3   3p3/2 -3/2  -2  14      -2.02094192        -3600.627    -1.000
   3   3p3/2 -1/2  -2   4      -2.02087855        -1203.342    -0.330
   3   3p1/2 -1/2   1   5      -2.08227378        -6321.316     0.330
   3   3p3/2  1/2  -2   3      -2.02081532         1197.094     0.336
   3   3p1/2  1/2   1   3      -2.08233722         6327.594    -0.336
   3   3p3/2  3/2  -2   3      -2.02075221         3600.596     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000053

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20790825     -2312160.154    -0.990
   4   1s1/2  1/2  -1   1    -430.20790697      2312160.180     0.990
                                                      0.026    -0.000

   4   2s1/2 -1/2  -1   7     -48.05306971      -209109.037    -0.998
   4   2s1/2  1/2  -1   3     -48.05291464       209109.898     0.998
                                                      0.861    -0.000

   4   2p3/2 -3/2  -2   9     -40.10770309       -35186.544    -0.998
   4   2p3/2 -1/2  -2   3     -40.10766254       -11730.761    -0.332
   4   2p1/2 -1/2   1   5     -40.74121692       -61881.430     0.331
   4   2p3/2  1/2  -2   3     -40.10762199        11726.985     0.333
   4   2p1/2  1/2   1   3     -40.74125658        61885.059    -0.332
   4   2p3/2  3/2  -2   2     -40.10758144        35186.689     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49241178       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.49204857        29942.322     1.000
                                                     -0.379     0.000

   4   3p3/2 -3/2  -2  14      -2.38526407        -4285.165    -1.000
   4   3p3/2 -1/2  -2   4      -2.38514611        -1433.956    -0.329
   4   3p1/2 -1/2   1   5      -2.46175293        -7557.900     0.329
   4   3p3/2  1/2  -2   3      -2.38502850         1422.867     0.337
   4   3p1/2  1/2   1   3      -2.46187108         7569.075    -0.337
   4   3p3/2  3/2  -2   3      -2.38491125         4285.079     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.505
                                      (S)             0.508
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000039

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469656      -345274.336    -0.997
   5   1s1/2  1/2  -1   2    -109.40469693       345274.337     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353060       -23347.313    -1.000
   5   2s1/2  1/2  -1   2      -6.76353089        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442161        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442171        -1182.098    -0.333
   5   2p1/2 -1/2   1   6      -4.00676811        -6009.298     0.333
   5   2p3/2  1/2  -2   2      -3.97442181         1182.117     0.333
   5   2p1/2  1/2   1   2      -4.00676801         6009.280    -0.333
   5   2p3/2  3/2  -2   2      -3.97442191         3546.322     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    -355.64272455     -1761354.190    -0.992
   6   1s1/2  1/2  -1   1    -355.64272396      1761354.192     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489952      -154129.034    -0.999
   6   2s1/2  1/2  -1   2     -38.15490182       154129.019     0.999
                                                     -0.016     0.000

   6   2p3/2 -3/2  -2  10     -31.28758480       -25846.033    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758533        -8615.317    -0.333
   6   2p1/2 -1/2   1   5     -31.71057795       -45067.350     0.332
   6   2p3/2  1/2  -2   2     -31.28758585         8615.371     0.333
   6   2p1/2  1/2   1   2     -31.71057744        45067.299    -0.332
   6   2p3/2  3/2  -2   2     -31.28758638        25846.031     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748687       -21248.811    -1.000
   6   3s1/2  1/2  -1   3      -3.38749317        21248.819     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409459        -2972.734    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409653         -990.811    -0.333
   6   3p1/2 -1/2   1   5      -1.70232513        -5198.076     0.333
   6   3p3/2  1/2  -2   3      -1.65409846          991.012     0.333
   6   3p1/2  1/2   1   2      -1.70232319         5197.872    -0.333
   6   3p3/2  3/2  -2   3      -1.65410039         2972.737     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   8    -392.05011020     -2023733.545    -0.991
   7   1s1/2  1/2  -1   1    -392.05010985      2023733.542     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00588471      -180158.172    -0.998
   7   2s1/2  1/2  -1   2     -43.00592382       180157.953     0.998
                                                     -0.218     0.000

   7   2p3/2 -3/2  -2   9     -35.60989732       -30276.028    -0.998
   7   2p3/2 -1/2  -2   4     -35.60990752       -10091.506    -0.333
   7   2p1/2 -1/2   1   5     -36.13020781       -53013.791     0.332
   7   2p3/2  1/2  -2   3     -35.60991771        10092.500     0.333
   7   2p1/2  1/2   1   2     -36.13019784        53012.835    -0.332
   7   2p3/2  3/2  -2   2     -35.60992790        30275.991     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94954077       -25408.350    -1.000
   7   3s1/2  1/2  -1   3      -3.94964166        25408.424     1.000
                                                      0.074    -0.000

   7   3p3/2 -3/2  -2  14      -2.03097760        -3604.178    -1.000
   7   3p3/2 -1/2  -2   3      -2.03101034        -1199.781    -0.335
   7   3p1/2 -1/2   1   5      -2.09257480        -6332.174     0.334
   7   3p3/2  1/2  -2   3      -2.03104312         1203.018     0.332
   7   3p1/2  1/2   1   3      -2.09254191         6328.919    -0.332
   7   3p3/2  3/2  -2   3      -2.03107593         3604.196     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: -0.00000023

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21637655     -2312161.672    -0.990
   8   1s1/2  1/2  -1   1    -430.21637776      2312161.625     0.990
                                                     -0.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06083460      -209110.971    -0.998
   8   2s1/2  1/2  -1   3     -48.06112672       209109.343     0.998
                                                     -1.628     0.000

   8   2p3/2 -3/2  -2   9     -40.11554962       -35186.923    -0.998
   8   2p3/2 -1/2  -2   3     -40.11562584       -11725.381    -0.333
   8   2p1/2 -1/2   1   5     -40.74929927       -61886.950     0.332
   8   2p3/2  1/2  -2   3     -40.11570208        11732.480     0.332
   8   2p1/2  1/2   1   3     -40.74922472        61880.130    -0.331
   8   2p3/2  3/2  -2   3     -40.11577834        35186.648     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49892385       -29950.018    -1.000
   8   3s1/2  1/2  -1   3      -4.49961002        29950.720     1.000
                                                      0.702    -0.000

   8   3p3/2 -3/2  -2  14      -2.39139571        -4287.127    -1.000
   8   3p3/2 -1/2  -2   4      -2.39161676        -1418.721    -0.341
   8   3p1/2 -1/2   1   5      -2.46861148        -7577.475     0.341
   8   3p3/2  1/2  -2   3      -2.39183909         1439.683     0.325
   8   3p1/2  1/2   1   3      -2.46838814         7556.354    -0.325
   8   3p3/2  3/2  -2   3      -2.39206272         4287.285     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.969
                                      (S)            -0.973
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000068


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318125770
                  INT       -0.0318125770     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000052955
                  INT       -0.0000052955     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001270
                  INT        0.0000001270     RAT   0.9999999997
 IT   2  charge   DNS       -0.0337272641
                  INT       -0.0337272641     RAT   1.0000000000
 IT   2  spin     DNS        0.0000021107
                  INT        0.0000021107     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000038740
                  INT       -0.0000038740     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106537255
                  INT       -0.0106537255     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001321521
                  INT       -0.0001321521     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000034914
                  INT        0.0000034914     RAT   1.0000000000
 IT   4  charge   DNS        0.0087986761
                  INT        0.0087986761     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001889732
                  INT       -0.0001889732     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000009454
                  INT        0.0000009454     RAT   0.9999999999
 IT   5  charge   DNS       -0.0323657503
                  INT       -0.0323657503     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000040438
                  INT       -0.0000040438     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000561
                  INT       -0.0000000561     RAT   1.0000000004
 IT   6  charge   DNS       -0.0455637631
                  INT       -0.0455637631     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000297868
                  INT       -0.0000297868     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012369
                  INT        0.0000012369     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332387748
                  INT       -0.0332387748     RAT   1.0000000000
 IT   7  spin     DNS        0.0000326032
                  INT        0.0000326032     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000031858
                  INT       -0.0000031858     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135158804
                  INT       -0.0135158804     RAT   1.0000000000
 IT   8  spin     DNS        0.0002605871
                  INT        0.0002605871     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000089706
                  INT       -0.0000089706     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000105990
 <SCF>:     TOTDOSEF    32.7678762088  TOTDOSEFX   32.7678762088

 <CHRDNS>:  TOTNOS       9.0000105990  DQ           0.0000105990
 <CHRDNS>:  TOTDOS      32.7678762088  TOTDOSX     32.7678762088


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001060 els.
 E_F CORRECTION     -0.00000032
 NEW FERMI ENERGY    0.69817359


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.09 s     -0.00
  p    1.7073   1.5373    0.0002  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0007   0.0000  -0.00008 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   3.9180   2.9787    0.0011   0.0000  -0.00007 -0.00000    -0.09 v+c   -0.09
 E_band         1.28516833 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0001  -0.0000   0.00000  0.00000    -0.08 s      0.03
  p    2.7903   0.6737   -0.0011   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2723   2.5999   -0.0225  -0.0003   0.00101 -0.00002    -0.00 cor    0.03
  f    0.4018   0.0668    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  19.6691   3.9028   -0.0235  -0.0002   0.00100 -0.00002    -0.09 v+c   -0.06
 E_band         2.20318689 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.27 s      0.29
  p    2.6291   0.7385   -0.0008  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6059   3.5896   -0.0168  -0.0026   0.00038  0.00004     0.02 cor    0.29
  f    0.3864   0.0636    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8212   4.9964   -0.0174  -0.0027   0.00038  0.00004    -0.25 v+c    0.04
 E_band         2.85270399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0001   0.00000  0.00000    -0.39 s      0.51
  p    2.5782   0.7775   -0.0007  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   18.6022   4.6015    0.0082  -0.0051  -0.00149  0.00005     0.04 cor    0.51
  f    0.3718   0.0607    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.7524   6.0763    0.0077  -0.0053  -0.00149  0.00005    -0.35 v+c    0.16
 E_band         3.49324638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0002   0.0000  -0.00000 -0.00000     0.06 s      0.00
  p    1.6596   1.5402    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9488   0.3576   -0.0006  -0.0001   0.00005 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.2089   3.0034   -0.0002  -0.0001   0.00004  0.00000     0.06 v+c    0.06
 E_band         1.27273824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0002  -0.0000  -0.00000  0.00000    -0.01 s     -0.01
  p    2.4272   0.7100    0.0002  -0.0001  -0.00001  0.00000     0.00 ns     0.00
  d   13.3549   2.5929    0.0114  -0.0000  -0.00046  0.00001     0.00 cor   -0.01
  f    0.4032   0.0680   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  16.4193   3.9262    0.0116  -0.0001  -0.00046  0.00001    -0.01 v+c   -0.01
 E_band         2.17286922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0002   0.0000  -0.00000 -0.00000     0.09 s     -0.15
  p    2.3116   0.7705    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0182   0.0013  -0.00041 -0.00003    -0.01 cor   -0.15
  f    0.3869   0.0649   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.7590   5.0181    0.0184   0.0013  -0.00041 -0.00003     0.08 v+c   -0.07
 E_band         2.81791491 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0002   0.0001  -0.00000 -0.00000     0.58 s     -0.97
  p    2.2891   0.8041    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.0869   4.6066    0.0047   0.0094   0.00354 -0.00012    -0.08 cor   -0.97
  f    0.3716   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9859   6.0987    0.0048   0.0096   0.00354 -0.00012     0.49 v+c   -0.48
 E_band         3.46723562 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7679   9.0000             0.0006           -0.00001
 E_band         4.88933678 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978657220367069     
 <SCF>:   QEL    21.902801754714069     
 <SCF>:   QEL    22.996358397417339     
 <SCF>:   QEL    24.076335688830522     
 <SCF>:   QEL    13.003441534514453     
 <SCF>:   QEL    21.926227742492458     
 <SCF>:   QEL    23.018115864436663     
 <SCF>:   QEL    24.098701990683598     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943408

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.0048D-05     B =  1.8305D-05
     rms-error for type  2:  V =  3.5175D-05     B =  1.1958D-05
     rms-error for type  3:  V =  1.0441D-05     B =  6.4967D-05
     rms-error for type  4:  V =  3.0690D-05     B =  3.7739D-05
     rms-error for type  5:  V =  1.4567D-05     B =  6.4313D-06
     rms-error for type  6:  V =  3.3062D-05     B =  3.1602D-05
     rms-error for type  7:  V =  8.0614D-06     B =  4.1303D-05
     rms-error for type  8:  V =  4.0933D-05     B =  6.6113D-05
     iter.  75     average:  V =  4.0933D-05     B =  6.6113D-05

     execution time for last iteration        11.045 sec


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


 *******************************************************************************
  75 ERR 0.409E-04 0.661E-04 EF  0.69817 -0.00000 D  32.768 M   0.0006  -0.0000
     ETOT      -3090.29943408    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391698     2     2    core     -
          Al     1  13   2  s  1/2      -6.753904     2     4    core     -
          Al     1  13   2  p  1/2      -3.997029
          Al     1  13   2  p  3/2      -3.964699     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629365     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140396     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696199
          Ti     2  22   2  p  3/2     -31.273201     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692243
          Ti     2  22   3  p  3/2      -1.644107     6    18    core     -

          V      3  23   1  s  1/2    -392.037221     2     2    core     -
          V      3  23   2  s  1/2     -42.992684     2     4    core     -
          V      3  23   2  p  1/2     -36.117026
          V      3  23   2  p  3/2     -35.596734     6    10    core     -
          V      3  23   3  s  1/2      -3.938712     2    12    core     -
          V      3  23   3  p  1/2      -2.082305
          V      3  23   3  p  3/2      -2.020847     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207859     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052973     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741214
          Cr     4  24   2  p  3/2     -40.107619     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461811
          Cr     4  24   3  p  3/2      -2.385087     6    18    core     -

          Al     5  13   1  s  1/2    -109.404696     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642704     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387490     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702324
          Ti     6  22   3  p  3/2      -1.654098     6    18    core     -

          V      7  23   1  s  1/2    -392.050086     2     2    core     -
          V      7  23   2  s  1/2     -43.005896     2     4    core     -
          V      7  23   2  p  1/2     -36.130192
          V      7  23   2  p  3/2     -35.609902     6    10    core     -
          V      7  23   3  s  1/2      -3.949591     2    12    core     -
          V      7  23   3  p  1/2      -2.092558
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216331     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060963     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749241
          Cr     8  24   2  p  3/2     -40.115643     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468498
          Cr     8  24   3  p  3/2      -2.391729     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169820      -345272.351    -0.997
   1   1s1/2  1/2  -1   2    -109.39169752       345272.351     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390452       -23340.197    -1.000
   1   2s1/2  1/2  -1   2      -6.75390380        23340.196     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96469960        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469932        -1181.565    -0.333
   1   2p1/2 -1/2   1   6      -3.99702863        -6006.407     0.333
   1   2p3/2  1/2  -2   2      -3.96469904         1181.514     0.333
   1   2p1/2  1/2   1   2      -3.99702891         6006.458    -0.333
   1   2p3/2  3/2  -2   2      -3.96469876         3544.619     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    -355.62936503     -1761355.110    -0.992
   2   1s1/2  1/2  -1   1    -355.62936515      1761355.109     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14039845      -154129.566    -0.999
   2   2s1/2  1/2  -1   2     -38.14039432       154129.589     0.999
                                                      0.023    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320246       -25846.327    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320140        -8615.497    -0.333
   2   2p1/2 -1/2   1   5     -31.69619842       -45067.804     0.332
   2   2p3/2  1/2  -2   6     -31.27320034         8615.389     0.333
   2   2p1/2  1/2   1   2     -31.69619946        45067.909    -0.332
   2   2p3/2  3/2  -2   2     -31.27319927        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650587       -21229.487    -1.000
   2   3s1/2  1/2  -1   3      -3.37649417        21229.480     1.000
                                                     -0.006     0.000

   2   3p3/2 -3/2  -2  14      -1.64411272        -2968.290    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410893         -989.626    -0.333
   2   3p1/2 -1/2   1   5      -1.69224124        -5190.196     0.333
   2   3p3/2  1/2  -2   3      -1.64410515          989.233     0.333
   2   3p1/2  1/2   1   3      -1.69224503         5190.590    -0.333
   2   3p3/2  3/2  -2   3      -1.64410137         2968.288     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03722083     -2023733.378    -0.991
   3   1s1/2  1/2  -1   1    -392.03722081      2023733.384     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.99271080      -180157.810    -0.998
   3   2s1/2  1/2  -1   2     -42.99265725       180158.106     0.998
                                                      0.297    -0.000

   3   2p3/2 -3/2  -2   9     -35.59675486       -30276.051    -0.998
   3   2p3/2 -1/2  -2   4     -35.59674085       -10092.709    -0.333
   3   2p1/2 -1/2   1   5     -36.11701872       -53012.780     0.332
   3   2p3/2  1/2  -2   3     -35.59672683        10091.342     0.333
   3   2p1/2  1/2   1   3     -36.11703244        53014.096    -0.332
   3   2p3/2  3/2  -2   2     -35.59671281        30276.101     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93878158       -25393.712    -1.000
   3   3s1/2  1/2  -1   3      -3.93864269        25393.616     1.000
                                                     -0.096     0.000

   3   3p3/2 -3/2  -2  14      -2.02091499        -3600.621    -1.000
   3   3p3/2 -1/2  -2   4      -2.02086968        -1202.445    -0.331
   3   3p1/2 -1/2   1   5      -2.08228278        -6322.213     0.331
   3   3p3/2  1/2  -2   3      -2.02082445         1197.976     0.335
   3   3p1/2  1/2   1   3      -2.08232816         6326.705    -0.335
   3   3p3/2  3/2  -2   3      -2.02077927         3600.598     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.205
                                      (S)             0.206
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000038

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785960     -2312160.118    -0.990
   4   1s1/2  1/2  -1   1    -430.20785886      2312160.133     0.990
                                                      0.015    -0.000

   4   2s1/2 -1/2  -1   7     -48.05301576      -209109.168    -0.998
   4   2s1/2  1/2  -1   2     -48.05292948       209109.646     0.998
                                                      0.478    -0.000

   4   2p3/2 -3/2  -2   9     -40.10765318       -35186.562    -0.998
   4   2p3/2 -1/2  -2   3     -40.10763061       -11729.919    -0.333
   4   2p1/2 -1/2   1   5     -40.74120249       -61882.211     0.331
   4   2p3/2  1/2  -2   3     -40.10760804        11727.817     0.333
   4   2p1/2  1/2   1   3     -40.74122457        61884.230    -0.332
   4   2p3/2  3/2  -2   2     -40.10758547        35186.643     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49233088       -29942.597    -1.000
   4   3s1/2  1/2  -1   3      -4.49212861        29942.388     1.000
                                                     -0.208     0.000

   4   3p3/2 -3/2  -2  14      -2.38518561        -4285.142    -1.000
   4   3p3/2 -1/2  -2   4      -2.38511997        -1431.473    -0.331
   4   3p1/2 -1/2   1   5      -2.46177843        -7560.394     0.331
   4   3p3/2  1/2  -2   3      -2.38505445         1425.295     0.335
   4   3p1/2  1/2   1   3      -2.46184426         7566.619    -0.335
   4   3p3/2  3/2  -2   3      -2.38498904         4285.094     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000022

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469616      -345274.335    -0.997
   5   1s1/2  1/2  -1   1    -109.40469631       345274.336     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353083       -23347.312    -1.000
   5   2s1/2  1/2  -1   2      -6.76353092        23347.312     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442184        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442187        -1182.105    -0.333
   5   2p1/2 -1/2   1   6      -4.00676819        -6009.291     0.333
   5   2p3/2  1/2  -2   2      -3.97442189         1182.110     0.333
   5   2p1/2  1/2   1   2      -4.00676816         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442192         3546.322     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    -355.64270469     -1761354.172    -0.992
   6   1s1/2  1/2  -1   1    -355.64270430      1761354.173     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489370      -154129.009    -0.999
   6   2s1/2  1/2  -1   2     -38.15489548       154128.997     0.999
                                                     -0.012     0.000

   6   2p3/2 -3/2  -2  10     -31.28757740       -25846.027    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757781        -8615.321    -0.333
   6   2p1/2 -1/2   1   5     -31.71057022       -45067.334     0.332
   6   2p3/2  1/2  -2   2     -31.28757823         8615.363     0.333
   6   2p1/2  1/2   1   2     -31.71056982        45067.294    -0.332
   6   2p3/2  3/2  -2   2     -31.28757864        25846.025     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748781       -21248.810    -1.000
   6   3s1/2  1/2  -1   3      -3.38749278        21248.815     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409539        -2972.734    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409694         -990.831    -0.333
   6   3p1/2 -1/2   1   5      -1.70232515        -5198.055     0.333
   6   3p3/2  1/2  -2   2      -1.65409849          990.992     0.333
   6   3p1/2  1/2   1   2      -1.70232359         5197.892    -0.333
   6   3p3/2  3/2  -2   2      -1.65410004         2972.736     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:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008636     -2023733.524    -0.991
   7   1s1/2  1/2  -1   1    -392.05008613      2023733.521     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00588296      -180158.104    -0.998
   7   2s1/2  1/2  -1   2     -43.00590816       180157.963     0.998
                                                     -0.141     0.000

   7   2p3/2 -3/2  -2   9     -35.60989234       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989891       -10091.681    -0.333
   7   2p1/2 -1/2   1   5     -36.13019548       -53013.609     0.332
   7   2p3/2  1/2  -2   2     -35.60990547        10092.321     0.333
   7   2p1/2  1/2   1   2     -36.13018906        53012.993    -0.332
   7   2p3/2  3/2  -2   2     -35.60991204        30275.991     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94955872       -25408.356    -1.000
   7   3s1/2  1/2  -1   3      -3.94962370        25408.404     1.000
                                                      0.048    -0.000

   7   3p3/2 -3/2  -2  14      -2.03099513        -3604.180    -1.000
   7   3p3/2 -1/2  -2   3      -2.03101622        -1200.354    -0.334
   7   3p1/2 -1/2   1   5      -2.09256891        -6331.595     0.334
   7   3p3/2  1/2  -2   3      -2.03103732         1202.439     0.332
   7   3p1/2  1/2   1   3      -2.09254774         6329.499    -0.332
   7   3p3/2  3/2  -2   3      -2.03105844         3604.191     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.094
                                      (S)            -0.095
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21633055     -2312161.621    -0.990
   8   1s1/2  1/2  -1   1    -430.21633126      2312161.592     0.990
                                                     -0.028     0.000

   8   2s1/2 -1/2  -1   7     -48.06087395      -209110.595    -0.998
   8   2s1/2  1/2  -1   3     -48.06105248       209109.600     0.998
                                                     -0.995     0.000

   8   2p3/2 -3/2  -2   9     -40.11557330       -35186.856    -0.998
   8   2p3/2 -1/2  -2   3     -40.11561988       -11726.755    -0.333
   8   2p1/2 -1/2   1   5     -40.74926370       -61885.601     0.332
   8   2p3/2  1/2  -2   3     -40.11566648        11731.094     0.332
   8   2p1/2  1/2   1   3     -40.74921814        61881.433    -0.331
   8   2p3/2  3/2  -2   2     -40.11571308        35186.688     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49905718       -29950.138    -1.000
   8   3s1/2  1/2  -1   3      -4.49947634        29950.570     1.000
                                                      0.432    -0.000

   8   3p3/2 -3/2  -2  14      -2.39152538        -4287.154    -1.000
   8   3p3/2 -1/2  -2   3      -2.39166069        -1422.717    -0.338
   8   3p1/2 -1/2   1   5      -2.46856699        -7573.443     0.338
   8   3p3/2  1/2  -2   3      -2.39179647         1435.518     0.328
   8   3p1/2  1/2   1   3      -2.46843058         7560.543    -0.328
   8   3p3/2  3/2  -2   3      -2.39193274         4287.252     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.590
                                      (S)            -0.592
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000041


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318125879
                  INT       -0.0318125879     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000034060
                  INT       -0.0000034060     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000787
                  INT        0.0000000787     RAT   1.0000000007
 IT   2  charge   DNS       -0.0337270435
                  INT       -0.0337270435     RAT   1.0000000000
 IT   2  spin     DNS        0.0000020906
                  INT        0.0000020906     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000024519
                  INT       -0.0000024519     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106536837
                  INT       -0.0106536837     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000850762
                  INT       -0.0000850762     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023160
                  INT        0.0000023160     RAT   1.0000000000
 IT   4  charge   DNS        0.0087987685
                  INT        0.0087987685     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001128709
                  INT       -0.0001128709     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000006736
                  INT        0.0000006736     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323657415
                  INT       -0.0323657415     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000025493
                  INT       -0.0000025493     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000483
                  INT       -0.0000000483     RAT   0.9999999994
 IT   6  charge   DNS       -0.0455637528
                  INT       -0.0455637528     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000192874
                  INT       -0.0000192874     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000007448
                  INT        0.0000007448     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388405
                  INT       -0.0332388405     RAT   1.0000000000
 IT   7  spin     DNS        0.0000189452
                  INT        0.0000189452     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019525
                  INT       -0.0000019525     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135160088
                  INT       -0.0135160088     RAT   1.0000000000
 IT   8  spin     DNS        0.0001575698
                  INT        0.0001575698     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000054559
                  INT       -0.0000054559     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000128107
 <SCF>:     TOTDOSEF    32.7678712493  TOTDOSEFX   32.7678712493

 <CHRDNS>:  TOTNOS       9.0000128107  DQ           0.0000128107
 <CHRDNS>:  TOTDOS      32.7678712493  TOTDOSX     32.7678712493


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001281 els.
 E_F CORRECTION     -0.00000039
 NEW FERMI ENERGY    0.69817320


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.05 s     -0.00
  p    1.7073   1.5373    0.0001  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0005   0.0000  -0.00005 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.9180   2.9787    0.0007   0.0000  -0.00005 -0.00000    -0.06 v+c   -0.06
 E_band         1.28516743 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.02
  p    2.7903   0.6737   -0.0007   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2723   2.5999   -0.0137  -0.0002   0.00062 -0.00001    -0.00 cor    0.02
  f    0.4018   0.0668    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.6691   3.9028   -0.0144  -0.0001   0.00062 -0.00001    -0.05 v+c   -0.04
 E_band         2.20318631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.18 s      0.21
  p    2.6291   0.7385   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.6059   3.5896   -0.0099  -0.0018   0.00019  0.00003     0.01 cor    0.21
  f    0.3864   0.0636    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.8211   4.9964   -0.0103  -0.0018   0.00018  0.00003    -0.17 v+c    0.04
 E_band         2.85270230 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.22 s      0.28
  p    2.5782   0.7775   -0.0005  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   18.6022   4.6015    0.0040  -0.0029  -0.00081  0.00003     0.02 cor    0.28
  f    0.3718   0.0607    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.7524   6.0763    0.0036  -0.0030  -0.00081  0.00003    -0.20 v+c    0.08
 E_band         3.49324560 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0001   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.6596   1.5402    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0004  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0001  -0.0001   0.00003 -0.00000     0.04 v+c    0.04
 E_band         1.27273687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0001  -0.0000  -0.00000  0.00000    -0.01 s     -0.01
  p    2.4272   0.7100    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.3549   2.5929    0.0069  -0.0000  -0.00027  0.00000     0.00 cor   -0.01
  f    0.4032   0.0680   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  16.4193   3.9262    0.0071  -0.0001  -0.00027  0.00000    -0.01 v+c   -0.01
 E_band         2.17286726 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0001   0.0000  -0.00000 -0.00000     0.06 s     -0.09
  p    2.3116   0.7705    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8265   3.5863    0.0112   0.0008  -0.00023 -0.00002    -0.01 cor   -0.09
  f    0.3869   0.0649   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.7589   5.0181    0.0114   0.0008  -0.00023 -0.00002     0.05 v+c   -0.04
 E_band         2.81791273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0001   0.0001  -0.00000 -0.00000     0.35 s     -0.59
  p    2.2891   0.8041    0.0000   0.0001  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0870   4.6066    0.0032   0.0057   0.00217 -0.00007    -0.05 cor   -0.59
  f    0.3716   0.0620   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9860   6.0987    0.0032   0.0058   0.00217 -0.00007     0.30 v+c   -0.29
 E_band         3.46723444 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7679   9.0000             0.0004           -0.00001
 E_band         4.88933403 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978657662748564     
 <SCF>:   QEL    21.902802617788979     
 <SCF>:   QEL    22.996358173306351     
 <SCF>:   QEL    24.076337610730157     
 <SCF>:   QEL    13.003440259788341     
 <SCF>:   QEL    21.926226466519942     
 <SCF>:   QEL    23.018115252303602     
 <SCF>:   QEL    24.098702187922832     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943410

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.6551D-05     B =  1.2524D-05
     rms-error for type  2:  V =  3.9689D-05     B =  1.2426D-05
     rms-error for type  3:  V =  1.4642D-05     B =  5.9074D-05
     rms-error for type  4:  V =  1.2698D-05     B =  2.6155D-05
     rms-error for type  5:  V =  2.4426D-05     B =  3.4257D-06
     rms-error for type  6:  V =  2.7591D-05     B =  2.7208D-05
     rms-error for type  7:  V =  7.3588D-06     B =  3.1433D-05
     rms-error for type  8:  V =  3.3019D-05     B =  3.5486D-05
     iter.  76     average:  V =  3.9689D-05     B =  5.9074D-05

     execution time for last iteration        11.046 sec


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


 *******************************************************************************
  76 ERR 0.397E-04 0.591E-04 EF  0.69817 -0.00000 D  32.768 M   0.0004  -0.0000
     ETOT      -3090.29943410    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391697     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629356     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140395     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696196
          Ti     2  22   2  p  3/2     -31.273198     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376501     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692244
          Ti     2  22   3  p  3/2      -1.644108     6    18    core     -

          V      3  23   1  s  1/2    -392.037206     2     2    core     -
          V      3  23   2  s  1/2     -42.992678     2     4    core     -
          V      3  23   2  p  1/2     -36.117018
          V      3  23   2  p  3/2     -35.596727     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207829     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052960     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741198
          Cr     4  24   2  p  3/2     -40.107604     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461811
          Cr     4  24   3  p  3/2      -2.385087     6    18    core     -

          Al     5  13   1  s  1/2    -109.404696     2     2    core     -
          Al     5  13   2  s  1/2      -6.763532     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974423     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642694     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154892     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710567
          Ti     6  22   2  p  3/2     -31.287575     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387491     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050071     2     2    core     -
          V      7  23   2  s  1/2     -43.005890     2     4    core     -
          V      7  23   2  p  1/2     -36.130185
          V      7  23   2  p  3/2     -35.609895     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216302     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060952     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749227
          Cr     8  24   2  p  3/2     -40.115630     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391729     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169721      -345272.348    -0.997
   1   1s1/2  1/2  -1   2    -109.39169672       345272.348     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390552       -23340.196    -1.000
   1   2s1/2  1/2  -1   2      -6.75390500        23340.196     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96470053        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470033        -1181.558    -0.333
   1   2p1/2 -1/2   1   6      -3.99702971        -6006.414     0.333
   1   2p3/2  1/2  -2   2      -3.96470012         1181.521     0.333
   1   2p1/2  1/2   1   2      -3.99702991         6006.451    -0.333
   1   2p3/2  3/2  -2   2      -3.96469992         3544.619     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    -355.62935602     -1761355.100    -0.992
   2   1s1/2  1/2  -1   1    -355.62935613      1761355.099     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14039592      -154129.557    -0.999
   2   2s1/2  1/2  -1   2     -38.14039357       154129.571     0.999
                                                      0.013    -0.000

   2   2p3/2 -3/2  -2  10     -31.27319932       -25846.325    -0.998
   2   2p3/2 -1/2  -2   3     -31.27319872        -8615.473    -0.333
   2   2p1/2 -1/2   1   5     -31.69619614       -45067.821     0.332
   2   2p3/2  1/2  -2   6     -31.27319812         8615.411     0.333
   2   2p1/2  1/2   1   2     -31.69619672        45067.880    -0.332
   2   2p3/2  3/2  -2   2     -31.27319752        25846.327     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650460       -21229.488    -1.000
   2   3s1/2  1/2  -1   3      -3.37649800        21229.483     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64411133        -2968.290    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410921         -989.540    -0.333
   2   3p1/2 -1/2   1   5      -1.69224319        -5190.283     0.333
   2   3p3/2  1/2  -2   3      -1.64410709          989.320     0.333
   2   3p1/2  1/2   1   3      -1.69224532         5190.505    -0.333
   2   3p3/2  3/2  -2   3      -1.64410497         2968.289     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -392.03720564     -2023733.367    -0.991
   3   1s1/2  1/2  -1   1    -392.03720566      2023733.371     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269751      -180157.831    -0.998
   3   2s1/2  1/2  -1   2     -42.99265850       180158.047     0.998
                                                      0.216    -0.000

   3   2p3/2 -3/2  -2   9     -35.59674205       -30276.054    -0.998
   3   2p3/2 -1/2  -2   4     -35.59673185       -10092.522    -0.333
   3   2p1/2 -1/2   1   5     -36.11701341       -53012.951     0.332
   3   2p3/2  1/2  -2   3     -35.59672165        10091.526     0.333
   3   2p1/2  1/2   1   3     -36.11702340        53013.909    -0.332
   3   2p3/2  3/2  -2   2     -35.59671144        30276.090     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93876317       -25393.694    -1.000
   3   3s1/2  1/2  -1   3      -3.93866200        25393.623     1.000
                                                     -0.071     0.000

   3   3p3/2 -3/2  -2  14      -2.02089701        -3600.617    -1.000
   3   3p3/2 -1/2  -2   3      -2.02086403        -1201.834    -0.332
   3   3p1/2 -1/2   1   5      -2.08228936        -6322.825     0.332
   3   3p3/2  1/2  -2   3      -2.02083108         1198.579     0.335
   3   3p1/2  1/2   1   3      -2.08232241         6326.096    -0.334
   3   3p3/2  3/2  -2   3      -2.02079817         3600.600     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.149
                                      (S)             0.150
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20782877     -2312160.097    -0.990
   4   1s1/2  1/2  -1   1    -430.20782837      2312160.104     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298148      -209109.247    -0.998
   4   2s1/2  1/2  -1   2     -48.05293795       209109.488     0.998
                                                      0.241    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762136       -35186.574    -0.998
   4   2p3/2 -1/2  -2   4     -40.10760998       -11729.395    -0.333
   4   2p1/2 -1/2   1   5     -40.74119274       -61882.696     0.332
   4   2p3/2  1/2  -2   3     -40.10759859        11728.334     0.333
   4   2p1/2  1/2   1   2     -40.74120387        61883.715    -0.332
   4   2p3/2  3/2  -2   2     -40.10758720        35186.614     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49228096       -29942.530    -1.000
   4   3s1/2  1/2  -1   3      -4.49217866        29942.429     1.000
                                                     -0.101     0.000

   4   3p3/2 -3/2  -2  14      -2.38513720        -4285.127    -1.000
   4   3p3/2 -1/2  -2   3      -2.38510400        -1429.939    -0.332
   4   3p1/2 -1/2   1   5      -2.46179468        -7561.936     0.332
   4   3p3/2  1/2  -2   3      -2.38507083         1426.811     0.334
   4   3p1/2  1/2   1   3      -2.46182800         7565.086    -0.334
   4   3p3/2  3/2  -2   3      -2.38503769         4285.104     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.146
                                      (S)             0.147
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469559      -345274.332    -0.997
   5   1s1/2  1/2  -1   1    -109.40469560       345274.333     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353163       -23347.312    -1.000
   5   2s1/2  1/2  -1   1      -6.76353160        23347.312     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442265        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442263        -1182.109    -0.333
   5   2p1/2 -1/2   1   6      -4.00676890        -6009.287     0.333
   5   2p3/2  1/2  -2   6      -3.97442261         1182.105     0.333
   5   2p1/2  1/2   1   2      -4.00676892         6009.290    -0.333
   5   2p3/2  3/2  -2   1      -3.97442259         3546.322     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    -355.64269434     -1761354.161    -0.992
   6   1s1/2  1/2  -1   1    -355.64269409      1761354.162     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489197      -154128.992    -0.999
   6   2s1/2  1/2  -1   2     -38.15489300       154128.985     0.999
                                                     -0.007     0.000

   6   2p3/2 -3/2  -2  10     -31.28757467       -25846.023    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757491        -8615.329    -0.333
   6   2p1/2 -1/2   1   5     -31.71056708       -45067.320     0.332
   6   2p3/2  1/2  -2   2     -31.28757515         8615.353     0.333
   6   2p1/2  1/2   1   2     -31.71056685        45067.297    -0.332
   6   2p3/2  3/2  -2   1     -31.28757539        25846.022     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38748984       -21248.812    -1.000
   6   3s1/2  1/2  -1   2      -3.38749275        21248.815     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409723        -2972.735    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409813         -990.865    -0.333
   6   3p1/2 -1/2   1   5      -1.70232571        -5198.021     0.333
   6   3p3/2  1/2  -2   2      -1.65409904          990.959     0.333
   6   3p1/2  1/2   1   2      -1.70232479         5197.926    -0.333
   6   3p3/2  3/2  -2   2      -1.65409994         2972.736     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05007062     -2023733.510    -0.991
   7   1s1/2  1/2  -1   1    -392.05007046      2023733.508     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00588112      -180158.061    -0.998
   7   2s1/2  1/2  -1   2     -43.00589810       180157.966     0.998
                                                     -0.095     0.000

   7   2p3/2 -3/2  -2   9     -35.60988848       -30276.007    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989291       -10091.784    -0.333
   7   2p1/2 -1/2   1   5     -36.13018728       -53013.501     0.332
   7   2p3/2  1/2  -2   2     -35.60989733        10092.215     0.333
   7   2p1/2  1/2   1   2     -36.13018295        53013.086    -0.332
   7   2p3/2  3/2  -2   2     -35.60990176        30275.990     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94956964       -25408.358    -1.000
   7   3s1/2  1/2  -1   3      -3.94961341        25408.391     1.000
                                                      0.033    -0.000

   7   3p3/2 -3/2  -2  14      -2.03100579        -3604.181    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102000        -1200.693    -0.334
   7   3p1/2 -1/2   1   5      -2.09256577        -6331.252     0.334
   7   3p3/2  1/2  -2   3      -2.03103422         1202.098     0.333
   7   3p1/2  1/2   1   3      -2.09255150         6329.840    -0.332
   7   3p3/2  3/2  -2   3      -2.03104845         3604.188     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.063
                                      (S)            -0.064
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000010

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21630149     -2312161.590    -0.990
   8   1s1/2  1/2  -1   1    -430.21630191      2312161.572     0.990
                                                     -0.017     0.000

   8   2s1/2 -1/2  -1   7     -48.06089798      -209110.360    -0.998
   8   2s1/2  1/2  -1   3     -48.06100593       209109.758     0.998
                                                     -0.602     0.000

   8   2p3/2 -3/2  -2   9     -40.11558754       -35186.814    -0.998
   8   2p3/2 -1/2  -2   3     -40.11561571       -11727.610    -0.333
   8   2p1/2 -1/2   1   5     -40.74924113       -61884.763     0.332
   8   2p3/2  1/2  -2   3     -40.11564388        11730.233     0.333
   8   2p1/2  1/2   1   3     -40.74921358        61882.243    -0.331
   8   2p3/2  3/2  -2   2     -40.11567205        35186.712     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.49914048       -29950.213    -1.000
   8   3s1/2  1/2  -1   3      -4.49939363        29950.477     1.000
                                                      0.264    -0.000

   8   3p3/2 -3/2  -2  14      -2.39160637        -4287.172    -1.000
   8   3p3/2 -1/2  -2   3      -2.39168817        -1425.221    -0.336
   8   3p1/2 -1/2   1   5      -2.46853989        -7570.916     0.336
   8   3p3/2  1/2  -2   3      -2.39177014         1432.949     0.330
   8   3p1/2  1/2   1   3      -2.46845754         7563.128    -0.330
   8   3p3/2  3/2  -2   3      -2.39185229         4287.231     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.354
                                      (S)            -0.355
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000025


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318125950
                  INT       -0.0318125950     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000022280
                  INT       -0.0000022280     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000492
                  INT        0.0000000492     RAT   0.9999999996
 IT   2  charge   DNS       -0.0337269408
                  INT       -0.0337269408     RAT   1.0000000000
 IT   2  spin     DNS        0.0000019203
                  INT        0.0000019203     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015687
                  INT       -0.0000015687     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106536158
                  INT       -0.0106536158     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000551056
                  INT       -0.0000551056     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000015375
                  INT        0.0000015375     RAT   1.0000000000
 IT   4  charge   DNS        0.0087987781
                  INT        0.0087987781     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000655610
                  INT       -0.0000655610     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004841
                  INT        0.0000004841     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323657397
                  INT       -0.0323657397     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000016230
                  INT       -0.0000016230     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000415
                  INT       -0.0000000415     RAT   0.9999999999
 IT   6  charge   DNS       -0.0455637746
                  INT       -0.0455637746     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000128108
                  INT       -0.0000128108     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004373
                  INT        0.0000004373     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388736
                  INT       -0.0332388736     RAT   1.0000000000
 IT   7  spin     DNS        0.0000106570
                  INT        0.0000106570     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000012115
                  INT       -0.0000012115     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135160972
                  INT       -0.0135160972     RAT   1.0000000000
 IT   8  spin     DNS        0.0000932490
                  INT        0.0000932490     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000032779
                  INT       -0.0000032779     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000167536
 <SCF>:     TOTDOSEF    32.7678619587  TOTDOSEFX   32.7678619587

 <CHRDNS>:  TOTNOS       9.0000167536  DQ           0.0000167536
 <CHRDNS>:  TOTDOS      32.7678619587  TOTDOSX     32.7678619587


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001675 els.
 E_F CORRECTION     -0.00000051
 NEW FERMI ENERGY    0.69817268


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.7073   1.5373    0.0001  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0003   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.9180   2.9787    0.0004  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28516594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.01
  p    2.7903   0.6737   -0.0005   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0083  -0.0001   0.00038 -0.00001    -0.00 cor    0.01
  f    0.4018   0.0668    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.6691   3.9028   -0.0087  -0.0001   0.00038 -0.00001    -0.03 v+c   -0.02
 E_band         2.20318475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.13 s      0.15
  p    2.6291   0.7385   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.6059   3.5896   -0.0056  -0.0012   0.00007  0.00002     0.01 cor    0.15
  f    0.3864   0.0636    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.8211   4.9964   -0.0059  -0.0013   0.00007  0.00002    -0.12 v+c    0.03
 E_band         2.85270053 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.12 s      0.15
  p    2.5782   0.7775   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.6021   4.6015    0.0014  -0.0016  -0.00039  0.00001     0.01 cor    0.15
  f    0.3718   0.0607    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.7524   6.0763    0.0011  -0.0016  -0.00039  0.00001    -0.11 v+c    0.04
 E_band         3.49324388 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0002  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0001  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.27273543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0001  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    2.4272   0.7100    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.3549   2.5929    0.0041  -0.0000  -0.00014  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  16.4193   3.9262    0.0041  -0.0001  -0.00014  0.00000    -0.01 v+c   -0.01
 E_band         2.17286541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0001   0.0000  -0.00000 -0.00000     0.04 s     -0.06
  p    2.3116   0.7705    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8265   3.5863    0.0068   0.0005  -0.00012 -0.00001    -0.00 cor   -0.06
  f    0.3869   0.0649   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.7589   5.0181    0.0069   0.0005  -0.00012 -0.00001     0.03 v+c   -0.03
 E_band         2.81791046 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.36
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0870   4.6066    0.0022   0.0034   0.00131 -0.00004    -0.03 cor   -0.35
  f    0.3716   0.0620   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9860   6.0987    0.0022   0.0035   0.00131 -0.00004     0.17 v+c   -0.18
 E_band         3.46723196 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7679   9.0000             0.0002           -0.00001
 E_band         4.88933035 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978657237094685     
 <SCF>:   QEL    21.902802091943908     
 <SCF>:   QEL    22.996358726716334     
 <SCF>:   QEL    24.076339332284856     
 <SCF>:   QEL    13.003440221656232     
 <SCF>:   QEL    21.926225760317731     
 <SCF>:   QEL    23.018115297136685     
 <SCF>:   QEL    24.098701734725971     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943411

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.9185D-05     B =  7.8338D-06
     rms-error for type  2:  V =  2.3804D-05     B =  1.2602D-05
     rms-error for type  3:  V =  8.3197D-06     B =  5.2279D-05
     rms-error for type  4:  V =  1.1068D-05     B =  1.7728D-05
     rms-error for type  5:  V =  1.9931D-05     B =  1.7454D-06
     rms-error for type  6:  V =  2.0233D-05     B =  2.0366D-05
     rms-error for type  7:  V =  1.1701D-05     B =  2.6377D-05
     rms-error for type  8:  V =  3.6075D-05     B =  1.6471D-05
     iter.  77     average:  V =  3.6075D-05     B =  5.2279D-05

     execution time for last iteration        11.043 sec


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


 *******************************************************************************
  77 ERR 0.361E-04 0.523E-04 EF  0.69817 -0.00000 D  32.768 M   0.0002  -0.0000
     ETOT      -3090.29943411    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391696     2     2    core     -
          Al     1  13   2  s  1/2      -6.753906     2     4    core     -
          Al     1  13   2  p  1/2      -3.997031
          Al     1  13   2  p  3/2      -3.964701     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629345     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140391     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696192
          Ti     2  22   2  p  3/2     -31.273194     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037192     2     2    core     -
          V      3  23   2  s  1/2     -42.992672     2     4    core     -
          V      3  23   2  p  1/2     -36.117012
          V      3  23   2  p  3/2     -35.596720     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207801     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052948     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741185
          Cr     4  24   2  p  3/2     -40.107591     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461811
          Cr     4  24   3  p  3/2      -2.385087     6    18    core     -

          Al     5  13   1  s  1/2    -109.404695     2     2    core     -
          Al     5  13   2  s  1/2      -6.763532     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974423     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154889     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710563
          Ti     6  22   2  p  3/2     -31.287571     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050057     2     2    core     -
          V      7  23   2  s  1/2     -43.005884     2     4    core     -
          V      7  23   2  p  1/2     -36.130179
          V      7  23   2  p  3/2     -35.609889     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216275     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060942     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749215
          Cr     8  24   2  p  3/2     -40.115617     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468498
          Cr     8  24   3  p  3/2      -2.391729     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169609      -345272.345    -0.997
   1   1s1/2  1/2  -1   1    -109.39169578       345272.345     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390622       -23340.195    -1.000
   1   2s1/2  1/2  -1   2      -6.75390589        23340.195     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470116        -3544.618    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470103        -1181.552    -0.333
   1   2p1/2 -1/2   1   6      -3.99703048        -6006.420     0.333
   1   2p3/2  1/2  -2   2      -3.96470089         1181.527     0.333
   1   2p1/2  1/2   1   2      -3.99703061         6006.444    -0.333
   1   2p3/2  3/2  -2   2      -3.96470076         3544.619     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    -355.62934525     -1761355.090    -0.992
   2   1s1/2  1/2  -1   1    -355.62934533      1761355.089     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14039172      -154129.548    -0.999
   2   2s1/2  1/2  -1   2     -38.14039097       154129.553     0.999
                                                      0.005    -0.000

   2   2p3/2 -3/2  -2  10     -31.27319448       -25846.322    -0.998
   2   2p3/2 -1/2  -2   3     -31.27319430        -8615.450    -0.333
   2   2p1/2 -1/2   1   5     -31.69619207       -45067.836     0.332
   2   2p3/2  1/2  -2   2     -31.27319411         8615.431     0.333
   2   2p1/2  1/2   1   2     -31.69619225        45067.854    -0.332
   2   2p3/2  3/2  -2   1     -31.27319393        25846.323     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650280       -21229.485    -1.000
   2   3s1/2  1/2  -1   2      -3.37650078        21229.483     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64410953        -2968.290    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410890         -989.463    -0.333
   2   3p1/2 -1/2   1   5      -1.69224436        -5190.361     0.333
   2   3p3/2  1/2  -2   2      -1.64410827          989.397     0.333
   2   3p1/2  1/2   1   2      -1.69224500         5190.427    -0.333
   2   3p3/2  3/2  -2   2      -1.64410764         2968.289     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: -0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03719152     -2023733.357    -0.991
   3   1s1/2  1/2  -1   1    -392.03719158      2023733.359     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268542      -180157.848    -0.998
   3   2s1/2  1/2  -1   2     -42.99265893       180157.995     0.998
                                                      0.147    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673033       -30276.056    -0.998
   3   2p3/2 -1/2  -2   3     -35.59672341       -10092.360    -0.333
   3   2p1/2 -1/2   1   5     -36.11700814       -53013.099     0.332
   3   2p3/2  1/2  -2   3     -35.59671649        10091.685     0.333
   3   2p1/2  1/2   1   2     -36.11701492        53013.749    -0.332
   3   2p3/2  3/2  -2   2     -35.59670956        30276.081     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93874702       -25393.678    -1.000
   3   3s1/2  1/2  -1   3      -3.93867830        25393.629     1.000
                                                     -0.049     0.000

   3   3p3/2 -3/2  -2  14      -2.02088125        -3600.613    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085886        -1201.309    -0.332
   3   3p1/2 -1/2   1   5      -2.08229473        -6323.350     0.332
   3   3p3/2  1/2  -2   3      -2.02083649         1199.099     0.334
   3   3p1/2  1/2   1   3      -2.08231717         6325.572    -0.334
   3   3p3/2  3/2  -2   3      -2.02081413         3600.602     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20780151     -2312160.078    -0.990
   4   1s1/2  1/2  -1   1    -430.20780140      2312160.079     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05295199      -209109.313    -0.998
   4   2s1/2  1/2  -1   2     -48.05294460       209109.353     0.998
                                                      0.040    -0.000

   4   2p3/2 -3/2  -2   9     -40.10759389       -35186.583    -0.998
   4   2p3/2 -1/2  -2   3     -40.10759195       -11728.952    -0.333
   4   2p1/2 -1/2   1   5     -40.74118390       -61883.105     0.332
   4   2p3/2  1/2  -2   2     -40.10759001        11728.772     0.333
   4   2p1/2  1/2   1   2     -40.74118580        61883.279    -0.332
   4   2p3/2  3/2  -2   2     -40.10758808        35186.590     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49223856       -29942.474    -1.000
   4   3s1/2  1/2  -1   3      -4.49222074        29942.463     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38509610        -4285.115    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509026        -1428.646    -0.333
   4   3p1/2 -1/2   1   5      -2.46180824        -7563.234     0.333
   4   3p3/2  1/2  -2   3      -2.38508442         1428.096     0.333
   4   3p1/2  1/2   1   3      -2.46181409         7563.786    -0.333
   4   3p3/2  3/2  -2   3      -2.38507859         4285.112     1.000
                                                     -0.000     0.000

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


          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    -109.40469463      -345274.330    -0.997
   5   1s1/2  1/2  -1   1    -109.40469453       345274.330     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353180       -23347.312    -1.000
   5   2s1/2  1/2  -1   2      -6.76353167        23347.312     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442282        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442276        -1182.113    -0.333
   5   2p1/2 -1/2   1   6      -4.00676899        -6009.283     0.333
   5   2p3/2  1/2  -2   5      -3.97442270         1182.102     0.333
   5   2p1/2  1/2   1   2      -4.00676905         6009.294    -0.333
   5   2p3/2  3/2  -2   2      -3.97442264         3546.322     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    -355.64268368     -1761354.151    -0.992
   6   1s1/2  1/2  -1   1    -355.64268355      1761354.151     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15488921      -154128.977    -0.999
   6   2s1/2  1/2  -1   2     -38.15488973       154128.973     0.999
                                                     -0.004     0.000

   6   2p3/2 -3/2  -2  10     -31.28757101       -25846.020    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757113        -8615.334    -0.333
   6   2p1/2 -1/2   1   5     -31.71056312       -45067.309     0.332
   6   2p3/2  1/2  -2   2     -31.28757125         8615.346     0.333
   6   2p1/2  1/2   1   2     -31.71056301        45067.297    -0.332
   6   2p3/2  3/2  -2   1     -31.28757137        25846.019     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749093       -21248.812    -1.000
   6   3s1/2  1/2  -1   2      -3.38749243        21248.814     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409820        -2972.735    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409867         -990.887    -0.333
   6   3p1/2 -1/2   1   5      -1.70232581        -5197.999     0.333
   6   3p3/2  1/2  -2   2      -1.65409915          990.936     0.333
   6   3p1/2  1/2   1   2      -1.70232533         5197.949    -0.333
   6   3p3/2  3/2  -2   2      -1.65409962         2972.735     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:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05005678     -2023733.498    -0.991
   7   1s1/2  1/2  -1   1    -392.05005669      2023733.497     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00587992      -180158.021    -0.998
   7   2s1/2  1/2  -1   2     -43.00588876       180157.972     0.998
                                                     -0.050     0.000

   7   2p3/2 -3/2  -2   9     -35.60988541       -30275.999    -0.998
   7   2p3/2 -1/2  -2   3     -35.60988771       -10091.886    -0.333
   7   2p1/2 -1/2   1   5     -36.13017991       -53013.395     0.332
   7   2p3/2  1/2  -2   3     -35.60989001        10092.110     0.333
   7   2p1/2  1/2   1   2     -36.13017765        53013.179    -0.332
   7   2p3/2  3/2  -2   2     -35.60989231        30275.990     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958022       -25408.362    -1.000
   7   3s1/2  1/2  -1   3      -3.94960298        25408.379     1.000
                                                      0.018    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101613        -3604.182    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102351        -1201.030    -0.334
   7   3p1/2 -1/2   1   5      -2.09256241        -6330.912     0.333
   7   3p3/2  1/2  -2   3      -2.03103090         1201.760     0.333
   7   3p1/2  1/2   1   3      -2.09255500         6330.178    -0.333
   7   3p3/2  3/2  -2   3      -2.03103829         3604.186     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21627522     -2312161.562    -0.990
   8   1s1/2  1/2  -1   1    -430.21627540      2312161.554     0.990
                                                     -0.008     0.000

   8   2s1/2 -1/2  -1   7     -48.06091811      -209110.156    -0.998
   8   2s1/2  1/2  -1   2     -48.06096497       209109.894     0.998
                                                     -0.262     0.000

   8   2p3/2 -3/2  -2   9     -40.11559915       -35186.777    -0.998
   8   2p3/2 -1/2  -2   4     -40.11561138       -11728.349    -0.333
   8   2p1/2 -1/2   1   5     -40.74922087       -61884.036     0.332
   8   2p3/2  1/2  -2   3     -40.11562360        11729.488     0.333
   8   2p1/2  1/2   1   2     -40.74920891        61882.943    -0.332
   8   2p3/2  3/2  -2   2     -40.11563583        35186.733     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49921228       -29950.276    -1.000
   8   3s1/2  1/2  -1   3      -4.49932175        29950.396     1.000
                                                      0.119    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167622        -4287.186    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171158        -1427.402    -0.334
   8   3p1/2 -1/2   1   5      -2.46851630        -7568.715     0.334
   8   3p3/2  1/2  -2   3      -2.39174697         1430.739     0.332
   8   3p1/2  1/2   1   3      -2.46848074         7565.351    -0.332
   8   3p3/2  3/2  -2   3      -2.39178240         4287.213     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.149
                                      (S)            -0.150
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000010


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318125644
                  INT       -0.0318125644     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000011706
                  INT       -0.0000011706     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000221
                  INT        0.0000000221     RAT   0.9999999994
 IT   2  charge   DNS       -0.0337271474
                  INT       -0.0337271474     RAT   1.0000000000
 IT   2  spin     DNS        0.0000016916
                  INT        0.0000016916     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000007851
                  INT       -0.0000007851     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106537379
                  INT       -0.0106537379     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000291811
                  INT       -0.0000291811     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008825
                  INT        0.0000008825     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988346
                  INT        0.0087988346     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000247129
                  INT       -0.0000247129     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003219
                  INT        0.0000003219     RAT   0.9999999998
 IT   5  charge   DNS       -0.0323657202
                  INT       -0.0323657202     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000008058
                  INT       -0.0000008058     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000356
                  INT       -0.0000000356     RAT   1.0000000009
 IT   6  charge   DNS       -0.0455638526
                  INT       -0.0455638526     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000070206
                  INT       -0.0000070206     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001765
                  INT        0.0000001765     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388823
                  INT       -0.0332388823     RAT   1.0000000000
 IT   7  spin     DNS        0.0000032342
                  INT        0.0000032342     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005298
                  INT       -0.0000005298     RAT   0.9999999999
 IT   8  charge   DNS       -0.0135160192
                  INT       -0.0135160192     RAT   1.0000000000
 IT   8  spin     DNS        0.0000380268
                  INT        0.0000380268     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000013841
                  INT       -0.0000013841     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000091768
 <SCF>:     TOTDOSEF    32.7679509320  TOTDOSEFX   32.7679509320

 <CHRDNS>:  TOTNOS       9.0000091768  DQ           0.0000091768
 <CHRDNS>:  TOTDOS      32.7679509320  TOTDOSX     32.7679509320


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000918 els.
 E_F CORRECTION     -0.00000028
 NEW FERMI ENERGY    0.69817240


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516526 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7903   0.6737   -0.0002   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0036  -0.0000   0.00017 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6691   3.9028   -0.0038  -0.0000   0.00017 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.08 s      0.10
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6060   3.5896   -0.0019  -0.0008  -0.00003  0.00001     0.01 cor    0.10
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0020  -0.0008  -0.00003  0.00001    -0.07 v+c    0.03
 E_band         2.85269910 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.5782   0.7775   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6022   4.6015   -0.0008  -0.0004  -0.00004  0.00000     0.00 cor    0.03
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7524   6.0763   -0.0009  -0.0004  -0.00004  0.00000    -0.03 v+c   -0.00
 E_band         3.49324296 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0001  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.27273448 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.4272   0.7100    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   13.3549   2.5929    0.0017  -0.0000  -0.00004  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  16.4193   3.9262    0.0017  -0.0000  -0.00004  0.00000    -0.00 v+c   -0.01
 E_band         2.17286395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.3116   0.7705    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   17.8265   3.5863    0.0031   0.0002  -0.00002 -0.00001    -0.00 cor   -0.03
  f    0.3869   0.0649   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0031   0.0002  -0.00002 -0.00001     0.01 v+c   -0.02
 E_band         2.81790920 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.08 s     -0.15
  p    2.2891   0.8041   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0013   0.0015   0.00058 -0.00002    -0.01 cor   -0.15
  f    0.3716   0.0620   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.9860   6.0987    0.0013   0.0015   0.00058 -0.00002     0.07 v+c   -0.08
 E_band         3.46723129 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88932824 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978657523094828     
 <SCF>:   QEL    21.902801520396856     
 <SCF>:   QEL    22.996358287206199     
 <SCF>:   QEL    24.076340384158428     
 <SCF>:   QEL    13.003439560684113     
 <SCF>:   QEL    21.926224638793418     
 <SCF>:   QEL    23.018115311022854     
 <SCF>:   QEL    24.098702963248027     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92622  -0.07378  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943411

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  2.0565D-05     B =  4.3662D-06
     rms-error for type  2:  V =  1.4022D-05     B =  1.3432D-05
     rms-error for type  3:  V =  1.2698D-05     B =  4.6936D-05
     rms-error for type  4:  V =  2.3553D-05     B =  1.0737D-05
     rms-error for type  5:  V =  2.3379D-05     B =  3.0746D-06
     rms-error for type  6:  V =  9.7915D-06     B =  1.5149D-05
     rms-error for type  7:  V =  1.5988D-05     B =  1.8716D-05
     rms-error for type  8:  V =  1.9886D-05     B =  8.7561D-06
     iter.  78     average:  V =  2.3553D-05     B =  4.6936D-05

     execution time for last iteration        11.049 sec


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


 *******************************************************************************
  78 ERR 0.236E-04 0.469E-04 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943411    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391696     2     2    core     -
          Al     1  13   2  s  1/2      -6.753906     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964701     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629352     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140394     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696195
          Ti     2  22   2  p  3/2     -31.273197     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644108     6    18    core     -

          V      3  23   1  s  1/2    -392.037200     2     2    core     -
          V      3  23   2  s  1/2     -42.992675     2     4    core     -
          V      3  23   2  p  1/2     -36.117015
          V      3  23   2  p  3/2     -35.596724     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052955     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741193
          Cr     4  24   2  p  3/2     -40.107599     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461811
          Cr     4  24   3  p  3/2      -2.385087     6    18    core     -

          Al     5  13   1  s  1/2    -109.404695     2     2    core     -
          Al     5  13   2  s  1/2      -6.763532     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974423     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642690     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154891     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710565
          Ti     6  22   2  p  3/2     -31.287573     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050065     2     2    core     -
          V      7  23   2  s  1/2     -43.005887     2     4    core     -
          V      7  23   2  p  1/2     -36.130182
          V      7  23   2  p  3/2     -35.609892     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216290     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060947     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749222
          Cr     8  24   2  p  3/2     -40.115624     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391729     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169629      -345272.346    -0.997
   1   1s1/2  1/2  -1   1    -109.39169594       345272.346     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390582       -23340.196    -1.000
   1   2s1/2  1/2  -1   2      -6.75390544        23340.196     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470081        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470065        -1181.554    -0.333
   1   2p1/2 -1/2   1   6      -3.99703009        -6006.418     0.333
   1   2p3/2  1/2  -2   2      -3.96470050         1181.526     0.333
   1   2p1/2  1/2   1   2      -3.99703024         6006.446    -0.333
   1   2p3/2  3/2  -2   2      -3.96470035         3544.619     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    -355.62935233     -1761355.096    -0.992
   2   1s1/2  1/2  -1   1    -355.62935241      1761355.096     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14039423      -154129.555    -0.999
   2   2s1/2  1/2  -1   2     -38.14039295       154129.563     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.27319747       -25846.324    -0.998
   2   2p3/2 -1/2  -2   3     -31.27319714        -8615.458    -0.333
   2   2p1/2 -1/2   1   5     -31.69619481       -45067.833     0.332
   2   2p3/2  1/2  -2   2     -31.27319682         8615.425     0.333
   2   2p1/2  1/2   1   2     -31.69619513        45067.865    -0.332
   2   2p3/2  3/2  -2   2     -31.27319650        25846.326     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650336       -21229.487    -1.000
   2   3s1/2  1/2  -1   2      -3.37649982        21229.484     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64411009        -2968.290    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410896         -989.489    -0.333
   2   3p1/2 -1/2   1   5      -1.69224394        -5190.335     0.333
   2   3p3/2  1/2  -2   2      -1.64410784          989.371     0.333
   2   3p1/2  1/2   1   2      -1.69224507         5190.453    -0.333
   2   3p3/2  3/2  -2   2      -1.64410671         2968.289     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    -392.03719987     -2023733.363    -0.991
   3   1s1/2  1/2  -1   1    -392.03719991      2023733.367     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269035      -180157.848    -0.998
   3   2s1/2  1/2  -1   2     -42.99266025       180158.015     0.998
                                                      0.167    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673548       -30276.056    -0.998
   3   2p3/2 -1/2  -2   3     -35.59672761       -10092.407    -0.333
   3   2p1/2 -1/2   1   5     -36.11701145       -53013.058     0.332
   3   2p3/2  1/2  -2   3     -35.59671973        10091.640     0.333
   3   2p1/2  1/2   1   2     -36.11701915        53013.797    -0.332
   3   2p3/2  3/2  -2   2     -35.59671186        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93875165       -25393.683    -1.000
   3   3s1/2  1/2  -1   3      -3.93867357        25393.628     1.000
                                                     -0.055     0.000

   3   3p3/2 -3/2  -2  14      -2.02088578        -3600.615    -1.000
   3   3p3/2 -1/2  -2   3      -2.02086034        -1201.461    -0.332
   3   3p1/2 -1/2   1   5      -2.08229316        -6323.199     0.332
   3   3p3/2  1/2  -2   3      -2.02083491         1198.949     0.334
   3   3p1/2  1/2   1   3      -2.08231866         6325.723    -0.334
   3   3p3/2  3/2  -2   3      -2.02080951         3600.602     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000021

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20781767     -2312160.091    -0.990
   4   1s1/2  1/2  -1   1    -430.20781746      2312160.094     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05296461      -209109.299    -0.998
   4   2s1/2  1/2  -1   2     -48.05294488       209109.407     0.998
                                                      0.109    -0.000

   4   2p3/2 -3/2  -2   9     -40.10760631       -35186.582    -0.998
   4   2p3/2 -1/2  -2   3     -40.10760114       -11729.104    -0.333
   4   2p1/2 -1/2   1   5     -40.74118999       -61882.969     0.332
   4   2p3/2  1/2  -2   2     -40.10759598        11728.623     0.333
   4   2p1/2  1/2   1   2     -40.74119505        61883.431    -0.332
   4   2p3/2  3/2  -2   2     -40.10759081        35186.600     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225314       -29942.496    -1.000
   4   3s1/2  1/2  -1   3      -4.49220649        29942.454     1.000
                                                     -0.042     0.000

   4   3p3/2 -3/2  -2  14      -2.38511022        -4285.120    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509505        -1429.087    -0.333
   4   3p1/2 -1/2   1   5      -2.46180372        -7562.792     0.332
   4   3p3/2  1/2  -2   3      -2.38507989         1427.658     0.334
   4   3p1/2  1/2   1   3      -2.46181894         7564.231    -0.334
   4   3p3/2  3/2  -2   3      -2.38506474         4285.110     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000005

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469453      -345274.330    -0.997
   5   1s1/2  1/2  -1   1    -109.40469447       345274.330     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353167       -23347.312    -1.000
   5   2s1/2  1/2  -1   2      -6.76353158        23347.312     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442269        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442265        -1182.111    -0.333
   5   2p1/2 -1/2   1   6      -4.00676890        -6009.285     0.333
   5   2p3/2  1/2  -2   6      -3.97442261         1182.103     0.333
   5   2p1/2  1/2   1   2      -4.00676894         6009.292    -0.333
   5   2p3/2  3/2  -2   2      -3.97442256         3546.322     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    -355.64268981     -1761354.157    -0.992
   6   1s1/2  1/2  -1   1    -355.64268963      1761354.157     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489088      -154128.985    -0.999
   6   2s1/2  1/2  -1   2     -38.15489152       154128.980     0.999
                                                     -0.005     0.000

   6   2p3/2 -3/2  -2  10     -31.28757317       -25846.022    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757332        -8615.333    -0.333
   6   2p1/2 -1/2   1   5     -31.71056537       -45067.313     0.332
   6   2p3/2  1/2  -2   2     -31.28757346         8615.348     0.333
   6   2p1/2  1/2   1   2     -31.71056523        45067.299    -0.332
   6   2p3/2  3/2  -2   1     -31.28757361        25846.021     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749063       -21248.813    -1.000
   6   3s1/2  1/2  -1   2      -3.38749244        21248.814     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409794        -2972.735    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409850         -990.882    -0.333
   6   3p1/2 -1/2   1   5      -1.70232574        -5198.004     0.333
   6   3p3/2  1/2  -2   2      -1.65409907          990.941     0.333
   6   3p1/2  1/2   1   2      -1.70232517         5197.944    -0.333
   6   3p3/2  3/2  -2   2      -1.65409963         2972.736     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:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05006468     -2023733.505    -0.991
   7   1s1/2  1/2  -1   1    -392.05006456      2023733.504     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00588154      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00589288       180157.974     0.998
                                                     -0.063     0.000

   7   2p3/2 -3/2  -2   9     -35.60988787       -30276.002    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989082       -10091.855    -0.333
   7   2p1/2 -1/2   1   5     -36.13018371       -53013.429     0.332
   7   2p3/2  1/2  -2   7     -35.60989378        10092.143     0.333
   7   2p1/2  1/2   1   2     -36.13018082        53013.152    -0.332
   7   2p3/2  3/2  -2   2     -35.60989673        30275.991     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94957702       -25408.362    -1.000
   7   3s1/2  1/2  -1   3      -3.94960622        25408.384     1.000
                                                      0.022    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101299        -3604.181    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102247        -1200.927    -0.334
   7   3p1/2 -1/2   1   5      -2.09256348        -6331.017     0.333
   7   3p3/2  1/2  -2   3      -2.03103195         1201.863     0.333
   7   3p1/2  1/2   1   3      -2.09255396         6330.075    -0.333
   7   3p3/2  3/2  -2   3      -2.03104144         3604.187     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21629032     -2312161.578    -0.990
   8   1s1/2  1/2  -1   1    -430.21629058      2312161.567     0.990
                                                     -0.011     0.000

   8   2s1/2 -1/2  -1   7     -48.06091372      -209110.231    -0.998
   8   2s1/2  1/2  -1   2     -48.06098066       209109.857     0.998
                                                     -0.374     0.000

   8   2p3/2 -3/2  -2   9     -40.11559804       -35186.791    -0.998
   8   2p3/2 -1/2  -2   4     -40.11561550       -11728.107    -0.333
   8   2p1/2 -1/2   1   5     -40.74923026       -61884.278     0.332
   8   2p3/2  1/2  -2   3     -40.11563297        11729.733     0.333
   8   2p1/2  1/2   1   2     -40.74921319        61882.716    -0.332
   8   2p3/2  3/2  -2   2     -40.11565044        35186.728     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49918879       -29950.258    -1.000
   8   3s1/2  1/2  -1   3      -4.49934552        29950.424     1.000
                                                      0.167    -0.000

   8   3p3/2 -3/2  -2  14      -2.39165337        -4287.182    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170402        -1426.683    -0.335
   8   3p1/2 -1/2   1   5      -2.46852418        -7569.441     0.335
   8   3p3/2  1/2  -2   3      -2.39175473         1431.465     0.331
   8   3p1/2  1/2   1   3      -2.46847323         7564.622    -0.331
   8   3p3/2  3/2  -2   3      -2.39180552         4287.220     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.217
                                      (S)            -0.218
  *********************************************************


          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       -0.0318125130
                  INT       -0.0318125130     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000015073
                  INT       -0.0000015073     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000308
                  INT        0.0000000308     RAT   1.0000000000
 IT   2  charge   DNS       -0.0337275099
                  INT       -0.0337275099     RAT   1.0000000000
 IT   2  spin     DNS        0.0000016837
                  INT        0.0000016837     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000010364
                  INT       -0.0000010364     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106539221
                  INT       -0.0106539221     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000374259
                  INT       -0.0000374259     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010857
                  INT        0.0000010857     RAT   1.0000000000
 IT   4  charge   DNS        0.0087989160
                  INT        0.0087989160     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000382473
                  INT       -0.0000382473     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003699
                  INT        0.0000003699     RAT   1.0000000001
 IT   5  charge   DNS       -0.0323656965
                  INT       -0.0323656965     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000010709
                  INT       -0.0000010709     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000367
                  INT       -0.0000000367     RAT   0.9999999998
 IT   6  charge   DNS       -0.0455639089
                  INT       -0.0455639089     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000088651
                  INT       -0.0000088651     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002624
                  INT        0.0000002624     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388618
                  INT       -0.0332388618     RAT   1.0000000000
 IT   7  spin     DNS        0.0000056690
                  INT        0.0000056690     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000007503
                  INT       -0.0000007503     RAT   1.0000000001
 IT   8  charge   DNS       -0.0135158537
                  INT       -0.0135158537     RAT   1.0000000000
 IT   8  spin     DNS        0.0000562750
                  INT        0.0000562750     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000020070
                  INT       -0.0000020070     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999957826
 <SCF>:     TOTDOSEF    32.7680791063  TOTDOSEFX   32.7680791063

 <CHRDNS>:  TOTNOS       8.9999957826  DQ          -0.0000042174
 <CHRDNS>:  TOTDOS      32.7680791063  TOTDOSX     32.7680791063


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000422 els.
 E_F CORRECTION      0.00000013
 NEW FERMI ENERGY    0.69817253


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0002   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9181   2.9787    0.0002  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516554 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0051  -0.0000   0.00024 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0054  -0.0000   0.00024 -0.00001    -0.02 v+c   -0.02
 E_band         2.20318361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.09 s      0.12
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6060   3.5896   -0.0031  -0.0009   0.00001  0.00001     0.01 cor    0.12
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8213   4.9964   -0.0033  -0.0010   0.00001  0.00001    -0.09 v+c    0.03
 E_band         2.85269953 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.07
  p    2.5783   0.7775   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6023   4.6015   -0.0000  -0.0008  -0.00016  0.00001     0.01 cor    0.07
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7526   6.0763   -0.0002  -0.0008  -0.00016  0.00001    -0.06 v+c    0.01
 E_band         3.49324321 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0002  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0001  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.3549   2.5929    0.0025  -0.0000  -0.00007  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0025  -0.0000  -0.00007  0.00000    -0.00 v+c   -0.01
 E_band         2.17286449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0043   0.0003  -0.00006 -0.00001    -0.00 cor   -0.04
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0043   0.0003  -0.00006 -0.00001     0.02 v+c   -0.02
 E_band         2.81790979 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.12 s     -0.22
  p    2.2891   0.8041   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0016   0.0021   0.00082 -0.00003    -0.02 cor   -0.22
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0016   0.0021   0.00082 -0.00003     0.10 v+c   -0.11
 E_band         3.46723278 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7681   9.0000             0.0002           -0.00000
 E_band         4.88932925 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978657202125461     
 <SCF>:   QEL    21.902800821422453     
 <SCF>:   QEL    22.996358223504011     
 <SCF>:   QEL    24.076339530923018     
 <SCF>:   QEL    13.003439890375089     
 <SCF>:   QEL    21.926224859990707     
 <SCF>:   QEL    23.018115233934861     
 <SCF>:   QEL    24.098704458079208     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92622  -0.07378  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943410

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  1.7787D-05     B =  5.1166D-06
     rms-error for type  2:  V =  1.0944D-05     B =  1.2274D-05
     rms-error for type  3:  V =  9.3061D-06     B =  4.7689D-05
     rms-error for type  4:  V =  1.6360D-05     B =  1.2850D-05
     rms-error for type  5:  V =  2.2053D-05     B =  2.2175D-06
     rms-error for type  6:  V =  7.8081D-06     B =  1.5830D-05
     rms-error for type  7:  V =  8.8782D-06     B =  2.0460D-05
     rms-error for type  8:  V =  7.3979D-06     B =  8.1705D-06
     iter.  79     average:  V =  2.2053D-05     B =  4.7689D-05

     execution time for last iteration        11.049 sec


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


 *******************************************************************************
  79 ERR 0.221E-04 0.477E-04 EF  0.69817  0.00000 D  32.768 M   0.0002  -0.0000
     ETOT      -3090.29943410    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391696     2     2    core     -
          Al     1  13   2  s  1/2      -6.753906     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964701     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629356     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140395     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696196
          Ti     2  22   2  p  3/2     -31.273198     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644108     6    18    core     -

          V      3  23   1  s  1/2    -392.037203     2     2    core     -
          V      3  23   2  s  1/2     -42.992676     2     4    core     -
          V      3  23   2  p  1/2     -36.117016
          V      3  23   2  p  3/2     -35.596725     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207823     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052956     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741195
          Cr     4  24   2  p  3/2     -40.107601     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461811
          Cr     4  24   3  p  3/2      -2.385087     6    18    core     -

          Al     5  13   1  s  1/2    -109.404694     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642692     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154892     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710566
          Ti     6  22   2  p  3/2     -31.287574     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050067     2     2    core     -
          V      7  23   2  s  1/2     -43.005888     2     4    core     -
          V      7  23   2  p  1/2     -36.130183
          V      7  23   2  p  3/2     -35.609893     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216295     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060948     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749223
          Cr     8  24   2  p  3/2     -40.115626     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391729     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169605      -345272.345    -0.997
   1   1s1/2  1/2  -1   2    -109.39169568       345272.345     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390578       -23340.196    -1.000
   1   2s1/2  1/2  -1   2      -6.75390538        23340.196     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470079        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470063        -1181.554    -0.333
   1   2p1/2 -1/2   1   6      -3.99703006        -6006.418     0.333
   1   2p3/2  1/2  -2   2      -3.96470047         1181.525     0.333
   1   2p1/2  1/2   1   2      -3.99703022         6006.447    -0.333
   1   2p3/2  3/2  -2   2      -3.96470031         3544.619     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    -355.62935569     -1761355.099    -0.992
   2   1s1/2  1/2  -1   1    -355.62935575      1761355.099     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14039553      -154129.559    -0.999
   2   2s1/2  1/2  -1   2     -38.14039406       154129.567     0.999
                                                      0.008    -0.000

   2   2p3/2 -3/2  -2  10     -31.27319898       -25846.325    -0.998
   2   2p3/2 -1/2  -2   3     -31.27319860        -8615.461    -0.333
   2   2p1/2 -1/2   1   5     -31.69619624       -45067.832     0.332
   2   2p3/2  1/2  -2   2     -31.27319823         8615.423     0.333
   2   2p1/2  1/2   1   2     -31.69619660        45067.869    -0.332
   2   2p3/2  3/2  -2   2     -31.27319785        25846.327     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650371       -21229.488    -1.000
   2   3s1/2  1/2  -1   3      -3.37649962        21229.485     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64411043        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410912         -989.498    -0.333
   2   3p1/2 -1/2   1   5      -1.69224392        -5190.326     0.333
   2   3p3/2  1/2  -2   2      -1.64410782          989.362     0.333
   2   3p1/2  1/2   1   2      -1.69224523         5190.463    -0.333
   2   3p3/2  3/2  -2   2      -1.64410651         2968.290     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03720270     -2023733.366    -0.991
   3   1s1/2  1/2  -1   1    -392.03720272      2023733.370     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269150      -180157.850    -0.998
   3   2s1/2  1/2  -1   2     -42.99266057       180158.021     0.998
                                                      0.172    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673677       -30276.057    -0.998
   3   2p3/2 -1/2  -2   3     -35.59672868       -10092.418    -0.333
   3   2p1/2 -1/2   1   5     -36.11701232       -53013.050     0.332
   3   2p3/2  1/2  -2   3     -35.59672059        10091.629     0.333
   3   2p1/2  1/2   1   2     -36.11702024        53013.809    -0.332
   3   2p3/2  3/2  -2   2     -35.59671250        30276.086     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93875265       -25393.684    -1.000
   3   3s1/2  1/2  -1   3      -3.93867242        25393.628     1.000
                                                     -0.056     0.000

   3   3p3/2 -3/2  -2  14      -2.02088678        -3600.615    -1.000
   3   3p3/2 -1/2  -2   3      -2.02086063        -1201.496    -0.332
   3   3p1/2 -1/2   1   5      -2.08229275        -6323.164     0.332
   3   3p3/2  1/2  -2   3      -2.02083450         1198.915     0.334
   3   3p1/2  1/2   1   3      -2.08231896         6325.758    -0.334
   3   3p3/2  3/2  -2   3      -2.02080839         3600.602     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.118
                                      (S)             0.119
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20782298     -2312160.096    -0.990
   4   1s1/2  1/2  -1   1    -430.20782273      2312160.101     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05296967      -209109.286    -0.998
   4   2s1/2  1/2  -1   2     -48.05294319       209109.432     0.998
                                                      0.146    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761103       -35186.580    -0.998
   4   2p3/2 -1/2  -2   3     -40.10760410       -11729.187    -0.333
   4   2p1/2 -1/2   1   5     -40.74119124       -61882.893     0.332
   4   2p3/2  1/2  -2   2     -40.10759717        11728.542     0.333
   4   2p1/2  1/2   1   2     -40.74119802        61883.513    -0.332
   4   2p3/2  3/2  -2   2     -40.10759024        35186.605     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226106       -29942.506    -1.000
   4   3s1/2  1/2  -1   3      -4.49219858        29942.447     1.000
                                                     -0.059     0.000

   4   3p3/2 -3/2  -2  14      -2.38511791        -4285.122    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509761        -1429.329    -0.332
   4   3p1/2 -1/2   1   5      -2.46180115        -7562.549     0.332
   4   3p3/2  1/2  -2   3      -2.38507733         1427.416     0.334
   4   3p1/2  1/2   1   3      -2.46182153         7564.475    -0.334
   4   3p3/2  3/2  -2   3      -2.38505705         4285.108     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469375      -345274.329    -0.997
   5   1s1/2  1/2  -1   1    -109.40469372       345274.329     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353149       -23347.312    -1.000
   5   2s1/2  1/2  -1   1      -6.76353143        23347.312     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442250        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442247        -1182.110    -0.333
   5   2p1/2 -1/2   1   6      -4.00676873        -6009.285     0.333
   5   2p3/2  1/2  -2   6      -3.97442244         1182.104     0.333
   5   2p1/2  1/2   1   2      -4.00676877         6009.291    -0.333
   5   2p3/2  3/2  -2   1      -3.97442241         3546.322     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    -355.64269179     -1761354.158    -0.992
   6   1s1/2  1/2  -1   1    -355.64269160      1761354.159     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489147      -154128.986    -0.999
   6   2s1/2  1/2  -1   2     -38.15489198       154128.983     0.999
                                                     -0.004     0.000

   6   2p3/2 -3/2  -2  10     -31.28757391       -25846.022    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757401        -8615.335    -0.333
   6   2p1/2 -1/2   1   5     -31.71056604       -45067.312     0.332
   6   2p3/2  1/2  -2   2     -31.28757412         8615.346     0.333
   6   2p1/2  1/2   1   2     -31.71056594        45067.302    -0.332
   6   2p3/2  3/2  -2   1     -31.28757423        25846.022     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749081       -21248.813    -1.000
   6   3s1/2  1/2  -1   2      -3.38749221        21248.815     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409812        -2972.735    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409855         -990.890    -0.333
   6   3p1/2 -1/2   1   5      -1.70232564        -5197.997     0.333
   6   3p3/2  1/2  -2   2      -1.65409897          990.934     0.333
   6   3p1/2  1/2   1   2      -1.70232521         5197.952    -0.333
   6   3p3/2  3/2  -2   2      -1.65409940         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05006689     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.05006677      2023733.506     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00588184      -180158.042    -0.998
   7   2s1/2  1/2  -1   2     -43.00589370       180157.975     0.998
                                                     -0.066     0.000

   7   2p3/2 -3/2  -2   9     -35.60988841       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989149       -10091.849    -0.333
   7   2p1/2 -1/2   1   5     -36.13018453       -53013.437     0.332
   7   2p3/2  1/2  -2   7     -35.60989458        10092.150     0.333
   7   2p1/2  1/2   1   2     -36.13018150        53013.147    -0.332
   7   2p3/2  3/2  -2   2     -35.60989767        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94957630       -25408.362    -1.000
   7   3s1/2  1/2  -1   3      -3.94960686        25408.385     1.000
                                                      0.023    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101230        -3604.181    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102222        -1200.905    -0.334
   7   3p1/2 -1/2   1   5      -2.09256366        -6331.038     0.333
   7   3p3/2  1/2  -2   3      -2.03103214         1201.885     0.333
   7   3p1/2  1/2   1   3      -2.09255371         6330.053    -0.333
   7   3p3/2  3/2  -2   3      -2.03104206         3604.187     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21629468     -2312161.584    -0.990
   8   1s1/2  1/2  -1   1    -430.21629499      2312161.571     0.990
                                                     -0.012     0.000

   8   2s1/2 -1/2  -1   7     -48.06090997      -209110.263    -0.998
   8   2s1/2  1/2  -1   2     -48.06098655       209109.836     0.998
                                                     -0.427     0.000

   8   2p3/2 -3/2  -2   9     -40.11559568       -35186.797    -0.998
   8   2p3/2 -1/2  -2   4     -40.11561566       -11727.990    -0.333
   8   2p1/2 -1/2   1   5     -40.74923295       -61884.393     0.332
   8   2p3/2  1/2  -2   3     -40.11563565        11729.851     0.333
   8   2p1/2  1/2   1   2     -40.74921341        61882.606    -0.332
   8   2p3/2  3/2  -2   2     -40.11565564        35186.725     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49917737       -29950.247    -1.000
   8   3s1/2  1/2  -1   3      -4.49935672        29950.436     1.000
                                                      0.190    -0.000

   8   3p3/2 -3/2  -2  14      -2.39164227        -4287.179    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170024        -1426.340    -0.335
   8   3p1/2 -1/2   1   5      -2.46852780        -7569.787     0.335
   8   3p3/2  1/2  -2   3      -2.39175829         1431.813     0.331
   8   3p1/2  1/2   1   3      -2.46846947         7564.271    -0.331
   8   3p3/2  3/2  -2   3      -2.39181643         4287.222     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000017


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318125221
                  INT       -0.0318125221     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000016291
                  INT       -0.0000016291     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000339
                  INT        0.0000000339     RAT   0.9999999992
 IT   2  charge   DNS       -0.0337274461
                  INT       -0.0337274461     RAT   1.0000000000
 IT   2  spin     DNS        0.0000014841
                  INT        0.0000014841     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000011389
                  INT       -0.0000011389     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538825
                  INT       -0.0106538825     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000408653
                  INT       -0.0000408653     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011656
                  INT        0.0000011656     RAT   1.0000000000
 IT   4  charge   DNS        0.0087989082
                  INT        0.0087989082     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000448244
                  INT       -0.0000448244     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003791
                  INT        0.0000003791     RAT   1.0000000002
 IT   5  charge   DNS       -0.0323657014
                  INT       -0.0323657014     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000011849
                  INT       -0.0000011849     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000358
                  INT       -0.0000000358     RAT   1.0000000011
 IT   6  charge   DNS       -0.0455638901
                  INT       -0.0455638901     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000096072
                  INT       -0.0000096072     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003076
                  INT        0.0000003076     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388558
                  INT       -0.0332388558     RAT   1.0000000000
 IT   7  spin     DNS        0.0000067470
                  INT        0.0000067470     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000008361
                  INT       -0.0000008361     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159004
                  INT       -0.0135159004     RAT   1.0000000000
 IT   8  spin     DNS        0.0000652411
                  INT        0.0000652411     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000023023
                  INT       -0.0000023023     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999977187
 <SCF>:     TOTDOSEF    32.7680561681  TOTDOSEFX   32.7680561681

 <CHRDNS>:  TOTNOS       8.9999977187  DQ          -0.0000022813
 <CHRDNS>:  TOTDOS      32.7680561681  TOTDOSX     32.7680561681


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000228 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69817260


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0002   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00001  0.00000   -0.00
 sum   3.9181   2.9787    0.0003  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516574 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.01
  p    2.7904   0.6737   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0058  -0.0001   0.00027 -0.00001    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0061  -0.0001   0.00027 -0.00001    -0.02 v+c   -0.02
 E_band         2.20318430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.10 s      0.12
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6060   3.5896   -0.0037  -0.0010   0.00003  0.00002     0.01 cor    0.12
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8213   4.9964   -0.0039  -0.0010   0.00003  0.00002    -0.09 v+c    0.03
 E_band         2.85270000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.08 s      0.09
  p    2.5783   0.7775   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.6023   4.6015    0.0005  -0.0010  -0.00023  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0003  -0.0010  -0.00023  0.00001    -0.07 v+c    0.02
 E_band         3.49324338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0002  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0001  -0.0000   0.00001 -0.00000     0.01 v+c    0.02
 E_band         1.27273514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.3549   2.5929    0.0028  -0.0000  -0.00009  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0029  -0.0001  -0.00009  0.00000    -0.01 v+c   -0.01
 E_band         2.17286487 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0049   0.0004  -0.00007 -0.00001    -0.00 cor   -0.04
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0049   0.0004  -0.00007 -0.00001     0.02 v+c   -0.02
 E_band         2.81791013 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.14 s     -0.25
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0017   0.0024   0.00093 -0.00003    -0.02 cor   -0.25
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0017   0.0025   0.00094 -0.00003     0.12 v+c   -0.13
 E_band         3.46723235 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7681   9.0000             0.0002           -0.00000
 E_band         4.88932974 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978657310342218     
 <SCF>:   QEL    21.902801564091579     
 <SCF>:   QEL    22.996358601513720     
 <SCF>:   QEL    24.076339167304575     
 <SCF>:   QEL    13.003440021069379     
 <SCF>:   QEL    21.926225106431083     
 <SCF>:   QEL    23.018115291289046     
 <SCF>:   QEL    24.098703339984731     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943410

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  1.5809D-05     B =  4.5930D-06
     rms-error for type  2:  V =  1.5289D-05     B =  1.1295D-05
     rms-error for type  3:  V =  6.6084D-06     B =  4.6193D-05
     rms-error for type  4:  V =  1.0055D-05     B =  1.1018D-05
     rms-error for type  5:  V =  1.8091D-05     B =  2.2120D-06
     rms-error for type  6:  V =  9.4224D-06     B =  1.3812D-05
     rms-error for type  7:  V =  9.6359D-06     B =  1.8959D-05
     rms-error for type  8:  V =  1.5846D-05     B =  9.2082D-06
     iter.  80     average:  V =  1.8091D-05     B =  4.6193D-05

     execution time for last iteration        11.042 sec


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


 *******************************************************************************
  80 ERR 0.181E-04 0.462E-04 EF  0.69817  0.00000 D  32.768 M   0.0002  -0.0000
     ETOT      -3090.29943410    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391695     2     2    core     -
          Al     1  13   2  s  1/2      -6.753906     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964701     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629360     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140397     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696199
          Ti     2  22   2  p  3/2     -31.273201     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037206     2     2    core     -
          V      3  23   2  s  1/2     -42.992677     2     4    core     -
          V      3  23   2  p  1/2     -36.117017
          V      3  23   2  p  3/2     -35.596726     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207829     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052958     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741197
          Cr     4  24   2  p  3/2     -40.107603     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404693     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642694     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154893     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710567
          Ti     6  22   2  p  3/2     -31.287575     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050069     2     2    core     -
          V      7  23   2  s  1/2     -43.005888     2     4    core     -
          V      7  23   2  p  1/2     -36.130184
          V      7  23   2  p  3/2     -35.609894     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216300     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060949     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749225
          Cr     8  24   2  p  3/2     -40.115627     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169546      -345272.343    -0.997
   1   1s1/2  1/2  -1   1    -109.39169514       345272.343     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390575       -23340.197    -1.000
   1   2s1/2  1/2  -1   2      -6.75390540        23340.197     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470079        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470065        -1181.552    -0.333
   1   2p1/2 -1/2   1   6      -3.99703010        -6006.420     0.333
   1   2p3/2  1/2  -2   2      -3.96470051         1181.527     0.333
   1   2p1/2  1/2   1   2      -3.99703024         6006.445    -0.333
   1   2p3/2  3/2  -2   2      -3.96470037         3544.619     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    -355.62936039     -1761355.103    -0.992
   2   1s1/2  1/2  -1   1    -355.62936043      1761355.102     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14039718      -154129.564    -0.999
   2   2s1/2  1/2  -1   2     -38.14039606       154129.571     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320098       -25846.326    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320070        -8615.457    -0.333
   2   2p1/2 -1/2   1   5     -31.69619844       -45067.838     0.332
   2   2p3/2  1/2  -2   2     -31.27320041         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69619872        45067.867    -0.332
   2   2p3/2  3/2  -2   1     -31.27320012        25846.328     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650347       -21229.490    -1.000
   2   3s1/2  1/2  -1   2      -3.37650037        21229.487     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64411016        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410917         -989.482    -0.333
   2   3p1/2 -1/2   1   5      -1.69224429        -5190.343     0.333
   2   3p3/2  1/2  -2   2      -1.64410818          989.379     0.333
   2   3p1/2  1/2   1   2      -1.69224528         5190.447    -0.333
   2   3p3/2  3/2  -2   2      -1.64410719         2968.290     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    -392.03720596     -2023733.370    -0.991
   3   1s1/2  1/2  -1   1    -392.03720598      2023733.373     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269015      -180157.865    -0.998
   3   2s1/2  1/2  -1   2     -42.99266334       180158.014     0.998
                                                      0.149    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673614       -30276.060    -0.998
   3   2p3/2 -1/2  -2   3     -35.59672912       -10092.366    -0.333
   3   2p1/2 -1/2   1   5     -36.11701385       -53013.102     0.332
   3   2p3/2  1/2  -2   3     -35.59672211        10091.682     0.333
   3   2p1/2  1/2   1   2     -36.11702072        53013.760    -0.332
   3   2p3/2  3/2  -2   2     -35.59671509        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93874734       -25393.681    -1.000
   3   3s1/2  1/2  -1   3      -3.93867778        25393.632     1.000
                                                     -0.049     0.000

   3   3p3/2 -3/2  -2  14      -2.02088161        -3600.614    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085894        -1201.323    -0.332
   3   3p1/2 -1/2   1   5      -2.08229453        -6323.337     0.332
   3   3p3/2  1/2  -2   3      -2.02083628         1199.086     0.334
   3   3p1/2  1/2   1   3      -2.08231725         6325.586    -0.334
   3   3p3/2  3/2  -2   3      -2.02081365         3600.603     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20782884     -2312160.104    -0.990
   4   1s1/2  1/2  -1   1    -430.20782866      2312160.107     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05296809      -209109.311    -0.998
   4   2s1/2  1/2  -1   2     -48.05294820       209109.421     0.998
                                                      0.110    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761058       -35186.585    -0.998
   4   2p3/2 -1/2  -2   3     -40.10760538       -11729.107    -0.333
   4   2p1/2 -1/2   1   5     -40.74119426       -61882.973     0.332
   4   2p3/2  1/2  -2   2     -40.10760017        11728.622     0.333
   4   2p1/2  1/2   1   2     -40.74119935        61883.439    -0.332
   4   2p3/2  3/2  -2   2     -40.10759497        35186.603     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225353       -29942.500    -1.000
   4   3s1/2  1/2  -1   3      -4.49220646        29942.457     1.000
                                                     -0.043     0.000

   4   3p3/2 -3/2  -2  14      -2.38511059        -4285.120    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509529        -1429.094    -0.333
   4   3p1/2 -1/2   1   5      -2.46180383        -7562.787     0.332
   4   3p3/2  1/2  -2   3      -2.38507999         1427.651     0.334
   4   3p1/2  1/2   1   3      -2.46181919         7564.239    -0.334
   4   3p3/2  3/2  -2   3      -2.38506470         4285.111     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000005

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469258      -345274.327    -0.997
   5   1s1/2  1/2  -1   1    -109.40469255       345274.327     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353146       -23347.312    -1.000
   5   2s1/2  1/2  -1   1      -6.76353139        23347.312     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442247        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442244        -1182.110    -0.333
   5   2p1/2 -1/2   1   6      -4.00676870        -6009.285     0.333
   5   2p3/2  1/2  -2   6      -3.97442241         1182.104     0.333
   5   2p1/2  1/2   1   2      -4.00676873         6009.291    -0.333
   5   2p3/2  3/2  -2   1      -3.97442237         3546.322     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    -355.64269414     -1761354.161    -0.992
   6   1s1/2  1/2  -1   1    -355.64269399      1761354.161     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489246      -154128.988    -0.999
   6   2s1/2  1/2  -1   1     -38.15489263       154128.986     0.999
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2  10     -31.28757501       -25846.023    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757504        -8615.340    -0.333
   6   2p1/2 -1/2   1   6     -31.71056699       -45067.309     0.332
   6   2p3/2  1/2  -2   2     -31.28757506         8615.342     0.333
   6   2p1/2  1/2   1   2     -31.71056697        45067.307    -0.332
   6   2p3/2  3/2  -2   1     -31.28757508        25846.022     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749148       -21248.815    -1.000
   6   3s1/2  1/2  -1   2      -3.38749188        21248.816     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409876        -2972.735    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409886         -990.907    -0.333
   6   3p1/2 -1/2   1   5      -1.70232563        -5197.980     0.333
   6   3p3/2  1/2  -2   6      -1.65409896          990.917     0.333
   6   3p1/2  1/2   1   2      -1.70232553         5197.969    -0.333
   6   3p3/2  3/2  -2   2      -1.65409907         2972.736     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05006914     -2023733.510    -0.991
   7   1s1/2  1/2  -1   1    -392.05006904      2023733.509     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00588340      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00589314       180157.984     0.998
                                                     -0.055     0.000

   7   2p3/2 -3/2  -2   9     -35.60988992       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989246       -10091.876    -0.333
   7   2p1/2 -1/2   1   5     -36.13018495       -53013.412     0.332
   7   2p3/2  1/2  -2   7     -35.60989499        10092.123     0.333
   7   2p1/2  1/2   1   2     -36.13018247        53013.174    -0.332
   7   2p3/2  3/2  -2   2     -35.60989753        30275.994     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94957915       -25408.365    -1.000
   7   3s1/2  1/2  -1   3      -3.94960422        25408.384     1.000
                                                      0.019    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101507        -3604.182    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102321        -1200.993    -0.334
   7   3p1/2 -1/2   1   5      -2.09256287        -6330.950     0.333
   7   3p3/2  1/2  -2   3      -2.03103134         1201.797     0.333
   7   3p1/2  1/2   1   3      -2.09255470         6330.142    -0.333
   7   3p3/2  3/2  -2   3      -2.03103948         3604.187     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000006

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21629948     -2312161.589    -0.990
   8   1s1/2  1/2  -1   1    -430.21629975      2312161.579     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06091758      -209110.233    -0.998
   8   2s1/2  1/2  -1   2     -48.06098123       209109.878     0.998
                                                     -0.355     0.000

   8   2p3/2 -3/2  -2   9     -40.11560225       -35186.792    -0.998
   8   2p3/2 -1/2  -2   4     -40.11561886       -11728.148    -0.333
   8   2p1/2 -1/2   1   5     -40.74923283       -61884.245     0.332
   8   2p3/2  1/2  -2   3     -40.11563547        11729.694     0.333
   8   2p1/2  1/2   1   2     -40.74921659        61882.759    -0.332
   8   2p3/2  3/2  -2   2     -40.11565208        35186.733     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49919276       -29950.263    -1.000
   8   3s1/2  1/2  -1   3      -4.49934170        29950.422     1.000
                                                      0.158    -0.000

   8   3p3/2 -3/2  -2  14      -2.39165724        -4287.183    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170538        -1426.801    -0.335
   8   3p1/2 -1/2   1   5      -2.46852302        -7569.323     0.335
   8   3p3/2  1/2  -2   3      -2.39175358         1431.345     0.332
   8   3p1/2  1/2   1   3      -2.46847459         7564.743    -0.331
   8   3p3/2  3/2  -2   3      -2.39180184         4287.219     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.206
                                      (S)            -0.207
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000014


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318125348
                  INT       -0.0318125348     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000013740
                  INT       -0.0000013740     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000276
                  INT        0.0000000276     RAT   0.9999999993
 IT   2  charge   DNS       -0.0337274051
                  INT       -0.0337274051     RAT   1.0000000000
 IT   2  spin     DNS        0.0000011977
                  INT        0.0000011977     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000009569
                  INT       -0.0000009569     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538580
                  INT       -0.0106538580     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000345633
                  INT       -0.0000345633     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009888
                  INT        0.0000009888     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988615
                  INT        0.0087988615     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000363908
                  INT       -0.0000363908     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003264
                  INT        0.0000003264     RAT   1.0000000001
 IT   5  charge   DNS       -0.0323657088
                  INT       -0.0323657088     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000010022
                  INT       -0.0000010022     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000322
                  INT       -0.0000000322     RAT   1.0000000009
 IT   6  charge   DNS       -0.0455638964
                  INT       -0.0455638964     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000082438
                  INT       -0.0000082438     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002533
                  INT        0.0000002533     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388686
                  INT       -0.0332388686     RAT   1.0000000000
 IT   7  spin     DNS        0.0000051920
                  INT        0.0000051920     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006859
                  INT       -0.0000006859     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135158898
                  INT       -0.0135158898     RAT   1.0000000000
 IT   8  spin     DNS        0.0000537054
                  INT        0.0000537054     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000019026
                  INT       -0.0000019026     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000008135
 <SCF>:     TOTDOSEF    32.7680293326  TOTDOSEFX   32.7680293326

 <CHRDNS>:  TOTNOS       9.0000008135  DQ           0.0000008135
 <CHRDNS>:  TOTDOS      32.7680293326  TOTDOSX     32.7680293326


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000081 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69817258


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0002   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516556 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0048  -0.0000   0.00023 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0050  -0.0000   0.00023 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318366 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.09 s      0.10
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0008   0.00002  0.00001     0.01 cor    0.10
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0031  -0.0009   0.00002  0.00001    -0.08 v+c    0.02
 E_band         2.85269981 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.07
  p    2.5783   0.7775   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6023   4.6015    0.0003  -0.0008  -0.00016  0.00001     0.01 cor    0.07
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0001  -0.0008  -0.00016  0.00001    -0.06 v+c    0.01
 E_band         3.49324299 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0001  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273510 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0023  -0.0000  -0.00007  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0023  -0.0001  -0.00007  0.00000    -0.01 v+c   -0.01
 E_band         2.17286468 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0040   0.0003  -0.00006 -0.00001    -0.00 cor   -0.04
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0040   0.0003  -0.00006 -0.00001     0.02 v+c   -0.02
 E_band         2.81791004 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.12 s     -0.21
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0014   0.0020   0.00078 -0.00003    -0.02 cor   -0.21
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0014   0.0020   0.00078 -0.00003     0.10 v+c   -0.11
 E_band         3.46723345 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88932959 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656944923006     
 <SCF>:   QEL    21.902800444829225     
 <SCF>:   QEL    22.996358618755167     
 <SCF>:   QEL    24.076338680611226     
 <SCF>:   QEL    13.003440195299055     
 <SCF>:   QEL    21.926224775775680     
 <SCF>:   QEL    23.018115223670076     
 <SCF>:   QEL    24.098705574346166     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92622  -0.07378   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09871   0.09871   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943410

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  1.2229D-05     B =  3.1323D-06
     rms-error for type  2:  V =  4.7164D-06     B =  9.7893D-06
     rms-error for type  3:  V =  3.6287D-06     B =  4.1975D-05
     rms-error for type  4:  V =  7.9242D-06     B =  8.9527D-06
     rms-error for type  5:  V =  1.5363D-05     B =  2.7270D-06
     rms-error for type  6:  V =  5.4252D-06     B =  9.3946D-06
     rms-error for type  7:  V =  4.2937D-06     B =  1.5628D-05
     rms-error for type  8:  V =  1.0142D-05     B =  7.8853D-06
     iter.  81     average:  V =  1.5363D-05     B =  4.1975D-05

     execution time for last iteration        11.043 sec


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


 *******************************************************************************
  81 ERR 0.154E-04 0.420E-04 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943410    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391695     2     2    core     -
          Al     1  13   2  s  1/2      -6.753906     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964701     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629361     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140397     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696199
          Ti     2  22   2  p  3/2     -31.273201     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037207     2     2    core     -
          V      3  23   2  s  1/2     -42.992677     2     4    core     -
          V      3  23   2  p  1/2     -36.117018
          V      3  23   2  p  3/2     -35.596726     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207831     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052959     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741198
          Cr     4  24   2  p  3/2     -40.107604     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404692     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642695     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154893     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710567
          Ti     6  22   2  p  3/2     -31.287575     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050070     2     2    core     -
          V      7  23   2  s  1/2     -43.005889     2     4    core     -
          V      7  23   2  p  1/2     -36.130184
          V      7  23   2  p  3/2     -35.609894     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216301     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060950     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749225
          Cr     8  24   2  p  3/2     -40.115628     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169540      -345272.343    -0.997
   1   1s1/2  1/2  -1   1    -109.39169509       345272.343     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390572       -23340.197    -1.000
   1   2s1/2  1/2  -1   2      -6.75390538        23340.197     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470077        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470063        -1181.552    -0.333
   1   2p1/2 -1/2   1   6      -3.99703008        -6006.420     0.333
   1   2p3/2  1/2  -2   2      -3.96470049         1181.527     0.333
   1   2p1/2  1/2   1   2      -3.99703022         6006.445    -0.333
   1   2p3/2  3/2  -2   2      -3.96470036         3544.619     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    -355.62936139     -1761355.104    -0.992
   2   1s1/2  1/2  -1   1    -355.62936143      1761355.103     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14039755      -154129.565    -0.999
   2   2s1/2  1/2  -1   2     -38.14039643       154129.572     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320142       -25846.327    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320113        -8615.457    -0.333
   2   2p1/2 -1/2   1   5     -31.69619888       -45067.839     0.332
   2   2p3/2  1/2  -2   2     -31.27320084         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69619916        45067.867    -0.332
   2   2p3/2  3/2  -2   1     -31.27320055        25846.328     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650351       -21229.490    -1.000
   2   3s1/2  1/2  -1   2      -3.37650041        21229.488     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64411020        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410921         -989.482    -0.333
   2   3p1/2 -1/2   1   5      -1.69224433        -5190.344     0.333
   2   3p3/2  1/2  -2   2      -1.64410822          989.379     0.333
   2   3p1/2  1/2   1   2      -1.69224532         5190.447    -0.333
   2   3p3/2  3/2  -2   2      -1.64410723         2968.290     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    -392.03720701     -2023733.371    -0.991
   3   1s1/2  1/2  -1   1    -392.03720703      2023733.374     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269039      -180157.867    -0.998
   3   2s1/2  1/2  -1   2     -42.99266388       180158.014     0.998
                                                      0.147    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673649       -30276.060    -0.998
   3   2p3/2 -1/2  -2   3     -35.59672955       -10092.362    -0.333
   3   2p1/2 -1/2   1   5     -36.11701436       -53013.106     0.332
   3   2p3/2  1/2  -2   3     -35.59672261        10091.686     0.333
   3   2p1/2  1/2   1   2     -36.11702115        53013.757    -0.332
   3   2p3/2  3/2  -2   2     -35.59671568        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93874699       -25393.681    -1.000
   3   3s1/2  1/2  -1   3      -3.93867820        25393.633     1.000
                                                     -0.048     0.000

   3   3p3/2 -3/2  -2  14      -2.02088126        -3600.614    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085885        -1201.311    -0.332
   3   3p1/2 -1/2   1   5      -2.08229469        -6323.350     0.332
   3   3p3/2  1/2  -2   3      -2.02083645         1199.098     0.334
   3   3p1/2  1/2   1   3      -2.08231716         6325.574    -0.334
   3   3p3/2  3/2  -2   3      -2.02081406         3600.603     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20783068     -2312160.106    -0.990
   4   1s1/2  1/2  -1   1    -430.20783049      2312160.109     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05296884      -209109.313    -0.998
   4   2s1/2  1/2  -1   2     -48.05294880       209109.424     0.998
                                                      0.111    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761145       -35186.585    -0.998
   4   2p3/2 -1/2  -2   3     -40.10760621       -11729.109    -0.333
   4   2p1/2 -1/2   1   5     -40.74119506       -61882.972     0.332
   4   2p3/2  1/2  -2   2     -40.10760096        11728.621     0.333
   4   2p1/2  1/2   1   2     -40.74120019        61883.441    -0.332
   4   2p3/2  3/2  -2   2     -40.10759572        35186.604     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225374       -29942.501    -1.000
   4   3s1/2  1/2  -1   3      -4.49220633        29942.457     1.000
                                                     -0.044     0.000

   4   3p3/2 -3/2  -2  14      -2.38511079        -4285.120    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509538        -1429.099    -0.333
   4   3p1/2 -1/2   1   5      -2.46180381        -7562.782     0.332
   4   3p3/2  1/2  -2   3      -2.38507997         1427.646     0.334
   4   3p1/2  1/2   1   3      -2.46181928         7564.244    -0.334
   4   3p3/2  3/2  -2   3      -2.38506457         4285.111     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469246      -345274.327    -0.997
   5   1s1/2  1/2  -1   1    -109.40469243       345274.327     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353145       -23347.312    -1.000
   5   2s1/2  1/2  -1   1      -6.76353139        23347.312     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442247        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442244        -1182.110    -0.333
   5   2p1/2 -1/2   1   6      -4.00676870        -6009.285     0.333
   5   2p3/2  1/2  -2   6      -3.97442240         1182.104     0.333
   5   2p1/2  1/2   1   2      -4.00676873         6009.291    -0.333
   5   2p3/2  3/2  -2   1      -3.97442237         3546.322     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    -355.64269488     -1761354.161    -0.992
   6   1s1/2  1/2  -1   1    -355.64269473      1761354.162     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489272      -154128.988    -0.999
   6   2s1/2  1/2  -1   1     -38.15489287       154128.987     0.999
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2  10     -31.28757533       -25846.023    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757534        -8615.340    -0.333
   6   2p1/2 -1/2   1   6     -31.71056730       -45067.309     0.332
   6   2p3/2  1/2  -2   2     -31.28757536         8615.342     0.333
   6   2p1/2  1/2   1   2     -31.71056728        45067.308    -0.332
   6   2p3/2  3/2  -2   1     -31.28757538        25846.023     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749156       -21248.815    -1.000
   6   3s1/2  1/2  -1   2      -3.38749188        21248.816     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409884        -2972.735    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409892         -990.908    -0.333
   6   3p1/2 -1/2   1   5      -1.70232566        -5197.979     0.333
   6   3p3/2  1/2  -2   6      -1.65409899          990.916     0.333
   6   3p1/2  1/2   1   2      -1.70232559         5197.970    -0.333
   6   3p3/2  3/2  -2   2      -1.65409907         2972.736     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05007002     -2023733.510    -0.991
   7   1s1/2  1/2  -1   1    -392.05006991      2023733.510     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00588377      -180158.039    -0.998
   7   2s1/2  1/2  -1   2     -43.00589340       180157.985     0.998
                                                     -0.054     0.000

   7   2p3/2 -3/2  -2   9     -35.60989034       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989285       -10091.877    -0.333
   7   2p1/2 -1/2   1   5     -36.13018532       -53013.411     0.332
   7   2p3/2  1/2  -2   7     -35.60989535        10092.122     0.333
   7   2p1/2  1/2   1   2     -36.13018287        53013.176    -0.332
   7   2p3/2  3/2  -2   2     -35.60989786        30275.994     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94957932       -25408.365    -1.000
   7   3s1/2  1/2  -1   3      -3.94960412        25408.384     1.000
                                                      0.019    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101524        -3604.182    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102329        -1200.997    -0.334
   7   3p1/2 -1/2   1   5      -2.09256287        -6330.946     0.333
   7   3p3/2  1/2  -2   3      -2.03103134         1201.793     0.333
   7   3p1/2  1/2   1   3      -2.09255479         6330.146    -0.333
   7   3p3/2  3/2  -2   3      -2.03103939         3604.187     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21630112     -2312161.591    -0.990
   8   1s1/2  1/2  -1   1    -430.21630139      2312161.580     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06091818      -209110.234    -0.998
   8   2s1/2  1/2  -1   2     -48.06098168       209109.880     0.998
                                                     -0.354     0.000

   8   2p3/2 -3/2  -2   9     -40.11560295       -35186.793    -0.998
   8   2p3/2 -1/2  -2   4     -40.11561952       -11728.149    -0.333
   8   2p1/2 -1/2   1   5     -40.74923347       -61884.244     0.332
   8   2p3/2  1/2  -2   3     -40.11563610        11729.693     0.333
   8   2p1/2  1/2   1   2     -40.74921727        61882.762    -0.332
   8   2p3/2  3/2  -2   2     -40.11565267        35186.733     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49919291       -29950.264    -1.000
   8   3s1/2  1/2  -1   3      -4.49934153        29950.422     1.000
                                                      0.158    -0.000

   8   3p3/2 -3/2  -2  14      -2.39165739        -4287.183    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170542        -1426.806    -0.335
   8   3p1/2 -1/2   1   5      -2.46852295        -7569.318     0.335
   8   3p3/2  1/2  -2   3      -2.39175351         1431.340     0.332
   8   3p1/2  1/2   1   3      -2.46847463         7564.748    -0.331
   8   3p3/2  3/2  -2   3      -2.39180167         4287.219     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.206
                                      (S)            -0.207
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000014


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318125304
                  INT       -0.0318125304     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000013657
                  INT       -0.0000013657     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000275
                  INT        0.0000000275     RAT   0.9999999984
 IT   2  charge   DNS       -0.0337274131
                  INT       -0.0337274131     RAT   1.0000000000
 IT   2  spin     DNS        0.0000011559
                  INT        0.0000011559     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000009519
                  INT       -0.0000009519     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538488
                  INT       -0.0106538488     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000343528
                  INT       -0.0000343528     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009806
                  INT        0.0000009806     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988805
                  INT        0.0087988805     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000363481
                  INT       -0.0000363481     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003230
                  INT        0.0000003230     RAT   1.0000000002
 IT   5  charge   DNS       -0.0323657060
                  INT       -0.0323657060     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000009983
                  INT       -0.0000009983     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000318
                  INT       -0.0000000318     RAT   1.0000000010
 IT   6  charge   DNS       -0.0455638893
                  INT       -0.0455638893     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000081985
                  INT       -0.0000081985     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002528
                  INT        0.0000002528     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388580
                  INT       -0.0332388580     RAT   1.0000000000
 IT   7  spin     DNS        0.0000051764
                  INT        0.0000051764     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006827
                  INT       -0.0000006827     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159156
                  INT       -0.0135159156     RAT   1.0000000000
 IT   8  spin     DNS        0.0000536175
                  INT        0.0000536175     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000018985
                  INT       -0.0000018985     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000031
 <SCF>:     TOTDOSEF    32.7680379319  TOTDOSEFX   32.7680379319

 <CHRDNS>:  TOTNOS       9.0000000031  DQ           0.0000000031
 <CHRDNS>:  TOTDOS      32.7680379319  TOTDOSX     32.7680379319


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

 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    0.69817258


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0002   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516555 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0048  -0.0000   0.00023 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0050  -0.0000   0.00022 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.08 s      0.10
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0008   0.00002  0.00001     0.01 cor    0.10
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0031  -0.0009   0.00002  0.00001    -0.08 v+c    0.02
 E_band         2.85270005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.07
  p    2.5783   0.7775   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6023   4.6015    0.0003  -0.0008  -0.00016  0.00001     0.01 cor    0.07
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0001  -0.0008  -0.00016  0.00001    -0.06 v+c    0.01
 E_band         3.49324300 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0001  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0023  -0.0000  -0.00007  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0023  -0.0001  -0.00007  0.00000    -0.01 v+c   -0.01
 E_band         2.17286493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0040   0.0003  -0.00006 -0.00001    -0.00 cor   -0.04
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0040   0.0003  -0.00006 -0.00001     0.02 v+c   -0.02
 E_band         2.81791026 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.12 s     -0.21
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0014   0.0020   0.00078 -0.00002    -0.02 cor   -0.21
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0014   0.0020   0.00078 -0.00003     0.10 v+c   -0.11
 E_band         3.46723263 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88932962 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656878299645     
 <SCF>:   QEL    21.902800732159061     
 <SCF>:   QEL    22.996359014426844     
 <SCF>:   QEL    24.076338632368241     
 <SCF>:   QEL    13.003440223640911     
 <SCF>:   QEL    21.926225210268708     
 <SCF>:   QEL    23.018115599732337     
 <SCF>:   QEL    24.098704093876904     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943410

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  1.1874D-05     B =  3.0201D-06
     rms-error for type  2:  V =  5.8532D-06     B =  9.4651D-06
     rms-error for type  3:  V =  5.3863D-06     B =  4.1382D-05
     rms-error for type  4:  V =  6.2917D-06     B =  8.8887D-06
     rms-error for type  5:  V =  1.3793D-05     B =  2.6901D-06
     rms-error for type  6:  V =  5.2440D-06     B =  8.9232D-06
     rms-error for type  7:  V =  8.3572D-06     B =  1.5273D-05
     rms-error for type  8:  V =  8.7729D-06     B =  7.8628D-06
     iter.  82     average:  V =  1.3793D-05     B =  4.1382D-05

     execution time for last iteration        11.042 sec


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


 *******************************************************************************
  82 ERR 0.138E-04 0.414E-04 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943410    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.391695     2     2    core     -
          Al     1  13   2  s  1/2      -6.753906     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964701     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629362     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140397     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696199
          Ti     2  22   2  p  3/2     -31.273201     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037208     2     2    core     -
          V      3  23   2  s  1/2     -42.992677     2     4    core     -
          V      3  23   2  p  1/2     -36.117018
          V      3  23   2  p  3/2     -35.596726     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207832     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052959     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741198
          Cr     4  24   2  p  3/2     -40.107604     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404692     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642695     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154893     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710567
          Ti     6  22   2  p  3/2     -31.287576     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050071     2     2    core     -
          V      7  23   2  s  1/2     -43.005889     2     4    core     -
          V      7  23   2  p  1/2     -36.130184
          V      7  23   2  p  3/2     -35.609894     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216303     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060950     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749226
          Cr     8  24   2  p  3/2     -40.115628     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169536      -345272.343    -0.997
   1   1s1/2  1/2  -1   1    -109.39169505       345272.343     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390571       -23340.197    -1.000
   1   2s1/2  1/2  -1   2      -6.75390537        23340.197     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470076        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470062        -1181.552    -0.333
   1   2p1/2 -1/2   1   6      -3.99703007        -6006.420     0.333
   1   2p3/2  1/2  -2   2      -3.96470048         1181.527     0.333
   1   2p1/2  1/2   1   2      -3.99703021         6006.445    -0.333
   1   2p3/2  3/2  -2   2      -3.96470035         3544.619     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    -355.62936211     -1761355.104    -0.992
   2   1s1/2  1/2  -1   1    -355.62936215      1761355.104     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14039780      -154129.566    -0.999
   2   2s1/2  1/2  -1   2     -38.14039668       154129.573     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320173       -25846.327    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320144        -8615.457    -0.333
   2   2p1/2 -1/2   1   5     -31.69619919       -45067.839     0.332
   2   2p3/2  1/2  -2   2     -31.27320115         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69619947        45067.868    -0.332
   2   2p3/2  3/2  -2   1     -31.27320086        25846.328     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650352       -21229.490    -1.000
   2   3s1/2  1/2  -1   2      -3.37650042        21229.488     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64411021        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410922         -989.482    -0.333
   2   3p1/2 -1/2   1   5      -1.69224434        -5190.344     0.333
   2   3p3/2  1/2  -2   2      -1.64410823          989.379     0.333
   2   3p1/2  1/2   1   2      -1.69224534         5190.447    -0.333
   2   3p3/2  3/2  -2   2      -1.64410724         2968.290     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    -392.03720777     -2023733.372    -0.991
   3   1s1/2  1/2  -1   1    -392.03720779      2023733.375     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269054      -180157.869    -0.998
   3   2s1/2  1/2  -1   2     -42.99266426       180158.014     0.998
                                                      0.146    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673671       -30276.060    -0.998
   3   2p3/2 -1/2  -2   3     -35.59672983       -10092.360    -0.333
   3   2p1/2 -1/2   1   5     -36.11701471       -53013.109     0.332
   3   2p3/2  1/2  -2   3     -35.59672296        10091.689     0.333
   3   2p1/2  1/2   1   2     -36.11702144        53013.755    -0.332
   3   2p3/2  3/2  -2   2     -35.59671608        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93874669       -25393.681    -1.000
   3   3s1/2  1/2  -1   3      -3.93867851        25393.633     1.000
                                                     -0.048     0.000

   3   3p3/2 -3/2  -2  14      -2.02088097        -3600.614    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085875        -1201.301    -0.332
   3   3p1/2 -1/2   1   5      -2.08229479        -6323.360     0.332
   3   3p3/2  1/2  -2   3      -2.02083655         1199.108     0.334
   3   3p1/2  1/2   1   3      -2.08231707         6325.564    -0.334
   3   3p3/2  3/2  -2   3      -2.02081436         3600.603     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.101
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20783204     -2312160.107    -0.990
   4   1s1/2  1/2  -1   1    -430.20783185      2312160.110     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05296939      -209109.314    -0.998
   4   2s1/2  1/2  -1   2     -48.05294924       209109.426     0.998
                                                      0.111    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761209       -35186.586    -0.998
   4   2p3/2 -1/2  -2   3     -40.10760682       -11729.111    -0.333
   4   2p1/2 -1/2   1   5     -40.74119565       -61882.971     0.332
   4   2p3/2  1/2  -2   2     -40.10760154        11728.619     0.333
   4   2p1/2  1/2   1   2     -40.74120080        61883.443    -0.332
   4   2p3/2  3/2  -2   2     -40.10759627        35186.604     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225390       -29942.502    -1.000
   4   3s1/2  1/2  -1   3      -4.49220623        29942.458     1.000
                                                     -0.044     0.000

   4   3p3/2 -3/2  -2  14      -2.38511095        -4285.121    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509545        -1429.103    -0.333
   4   3p1/2 -1/2   1   5      -2.46180380        -7562.778     0.332
   4   3p3/2  1/2  -2   3      -2.38507996         1427.642     0.334
   4   3p1/2  1/2   1   3      -2.46181936         7564.249    -0.334
   4   3p3/2  3/2  -2   3      -2.38506447         4285.111     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469236      -345274.327    -0.997
   5   1s1/2  1/2  -1   1    -109.40469234       345274.327     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353144       -23347.312    -1.000
   5   2s1/2  1/2  -1   1      -6.76353138        23347.312     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442246        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442243        -1182.110    -0.333
   5   2p1/2 -1/2   1   6      -4.00676869        -6009.286     0.333
   5   2p3/2  1/2  -2   6      -3.97442240         1182.105     0.333
   5   2p1/2  1/2   1   2      -4.00676872         6009.291    -0.333
   5   2p3/2  3/2  -2   1      -3.97442237         3546.322     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    -355.64269540     -1761354.162    -0.992
   6   1s1/2  1/2  -1   1    -355.64269525      1761354.162     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489289      -154128.989    -0.999
   6   2s1/2  1/2  -1   1     -38.15489301       154128.987     0.999
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2  10     -31.28757553       -25846.023    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757554        -8615.340    -0.333
   6   2p1/2 -1/2   1   6     -31.71056749       -45067.309     0.332
   6   2p3/2  1/2  -2   2     -31.28757555         8615.342     0.333
   6   2p1/2  1/2   1   2     -31.71056748        45067.308    -0.332
   6   2p3/2  3/2  -2   1     -31.28757556        25846.023     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749160       -21248.815    -1.000
   6   3s1/2  1/2  -1   2      -3.38749186        21248.816     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409888        -2972.735    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409893         -990.909    -0.333
   6   3p1/2 -1/2   1   5      -1.70232566        -5197.978     0.333
   6   3p3/2  1/2  -2   6      -1.65409899          990.915     0.333
   6   3p1/2  1/2   1   2      -1.70232560         5197.972    -0.333
   6   3p3/2  3/2  -2   2      -1.65409904         2972.736     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05007064     -2023733.511    -0.991
   7   1s1/2  1/2  -1   1    -392.05007053      2023733.510     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00588400      -180158.040    -0.998
   7   2s1/2  1/2  -1   2     -43.00589355       180157.986     0.998
                                                     -0.053     0.000

   7   2p3/2 -3/2  -2   9     -35.60989061       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989310       -10091.878    -0.333
   7   2p1/2 -1/2   1   5     -36.13018555       -53013.410     0.332
   7   2p3/2  1/2  -2   7     -35.60989558        10092.121     0.333
   7   2p1/2  1/2   1   2     -36.13018312        53013.177    -0.332
   7   2p3/2  3/2  -2   2     -35.60989807        30275.994     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94957943       -25408.365    -1.000
   7   3s1/2  1/2  -1   3      -3.94960402        25408.384     1.000
                                                      0.019    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101535        -3604.182    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102333        -1201.001    -0.334
   7   3p1/2 -1/2   1   5      -2.09256284        -6330.943     0.333
   7   3p3/2  1/2  -2   3      -2.03103131         1201.789     0.333
   7   3p1/2  1/2   1   3      -2.09255482         6330.150    -0.333
   7   3p3/2  3/2  -2   3      -2.03103929         3604.187     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.035
                                      (S)            -0.036
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21630245     -2312161.592    -0.990
   8   1s1/2  1/2  -1   1    -430.21630272      2312161.582     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06091874      -209110.235    -0.998
   8   2s1/2  1/2  -1   2     -48.06098212       209109.882     0.998
                                                     -0.354     0.000

   8   2p3/2 -3/2  -2   9     -40.11560359       -35186.793    -0.998
   8   2p3/2 -1/2  -2   4     -40.11562013       -11728.151    -0.333
   8   2p1/2 -1/2   1   5     -40.74923406       -61884.244     0.332
   8   2p3/2  1/2  -2   3     -40.11563667        11729.691     0.333
   8   2p1/2  1/2   1   2     -40.74921788        61882.764    -0.332
   8   2p3/2  3/2  -2   2     -40.11565322        35186.734     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49919312       -29950.265    -1.000
   8   3s1/2  1/2  -1   3      -4.49934147        29950.422     1.000
                                                      0.158    -0.000

   8   3p3/2 -3/2  -2  14      -2.39165759        -4287.184    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170554        -1426.810    -0.335
   8   3p1/2 -1/2   1   5      -2.46852298        -7569.314     0.335
   8   3p3/2  1/2  -2   3      -2.39175355         1431.336     0.332
   8   3p1/2  1/2   1   3      -2.46847475         7564.752    -0.331
   8   3p3/2  3/2  -2   3      -2.39180161         4287.219     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.205
                                      (S)            -0.206
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000014


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125309
                  INT       -0.0318125309     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000013592
                  INT       -0.0000013592     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000274
                  INT        0.0000000274     RAT   1.0000000011
 IT   2  charge   DNS       -0.0337274174
                  INT       -0.0337274174     RAT   1.0000000000
 IT   2  spin     DNS        0.0000011233
                  INT        0.0000011233     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000009479
                  INT       -0.0000009479     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538645
                  INT       -0.0106538645     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000341874
                  INT       -0.0000341874     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009743
                  INT        0.0000009743     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988669
                  INT        0.0087988669     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000363140
                  INT       -0.0000363140     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003203
                  INT        0.0000003203     RAT   0.9999999998
 IT   5  charge   DNS       -0.0323657066
                  INT       -0.0323657066     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000009951
                  INT       -0.0000009951     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000314
                  INT       -0.0000000314     RAT   1.0000000007
 IT   6  charge   DNS       -0.0455638938
                  INT       -0.0455638938     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000081628
                  INT       -0.0000081628     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002523
                  INT        0.0000002523     RAT   1.0000000001
 IT   7  charge   DNS       -0.0332388646
                  INT       -0.0332388646     RAT   1.0000000000
 IT   7  spin     DNS        0.0000051643
                  INT        0.0000051643     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006802
                  INT       -0.0000006802     RAT   1.0000000001
 IT   8  charge   DNS       -0.0135158842
                  INT       -0.0135158842     RAT   1.0000000000
 IT   8  spin     DNS        0.0000535477
                  INT        0.0000535477     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000018951
                  INT       -0.0000018951     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000598
 <SCF>:     TOTDOSEF    32.7680385315  TOTDOSEFX   32.7680385315

 <CHRDNS>:  TOTNOS       9.0000000598  DQ           0.0000000598
 <CHRDNS>:  TOTDOS      32.7680385315  TOTDOSX     32.7680385315


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000006 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69817258


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0002   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516553 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0048  -0.0000   0.00022 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0050  -0.0000   0.00022 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318376 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.08 s      0.10
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0008   0.00002  0.00001     0.01 cor    0.10
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0031  -0.0008   0.00002  0.00001    -0.08 v+c    0.02
 E_band         2.85269984 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.07
  p    2.5783   0.7775   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6023   4.6015    0.0003  -0.0008  -0.00017  0.00001     0.01 cor    0.07
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0001  -0.0008  -0.00017  0.00001    -0.06 v+c    0.01
 E_band         3.49324286 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0001  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0023  -0.0000  -0.00007  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0023  -0.0001  -0.00007  0.00000    -0.01 v+c   -0.01
 E_band         2.17286486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0040   0.0003  -0.00006 -0.00001    -0.00 cor   -0.04
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0040   0.0003  -0.00006 -0.00001     0.02 v+c   -0.02
 E_band         2.81791008 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.12 s     -0.21
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0014   0.0020   0.00078 -0.00002    -0.02 cor   -0.21
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0014   0.0020   0.00078 -0.00003     0.10 v+c   -0.11
 E_band         3.46723336 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88932962 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656824861055     
 <SCF>:   QEL    21.902800623308817     
 <SCF>:   QEL    22.996358667521481     
 <SCF>:   QEL    24.076338398798114     
 <SCF>:   QEL    13.003440206772829     
 <SCF>:   QEL    21.926225090642493     
 <SCF>:   QEL    23.018115267169932     
 <SCF>:   QEL    24.098705387466861     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09871   0.09871   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943410

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  1.1146D-05     B =  2.9343D-06
     rms-error for type  2:  V =  6.1097D-06     B =  9.2160D-06
     rms-error for type  3:  V =  3.7440D-06     B =  4.0915D-05
     rms-error for type  4:  V =  5.2650D-06     B =  8.8348D-06
     rms-error for type  5:  V =  1.4539D-05     B =  2.6620D-06
     rms-error for type  6:  V =  3.9101D-06     B =  8.5624D-06
     rms-error for type  7:  V =  3.6830D-06     B =  1.4997D-05
     rms-error for type  8:  V =  7.2772D-06     B =  7.8534D-06
     iter.  83     average:  V =  1.4539D-05     B =  4.0915D-05

     execution time for last iteration        11.038 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  83 ERR 0.145E-04 0.409E-04 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943410    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391695     2     2    core     -
          Al     1  13   2  s  1/2      -6.753906     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964701     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629363     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140398     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696200
          Ti     2  22   2  p  3/2     -31.273202     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037209     2     2    core     -
          V      3  23   2  s  1/2     -42.992678     2     4    core     -
          V      3  23   2  p  1/2     -36.117019
          V      3  23   2  p  3/2     -35.596727     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207834     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052960     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741199
          Cr     4  24   2  p  3/2     -40.107605     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404692     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642696     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154893     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710568
          Ti     6  22   2  p  3/2     -31.287576     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050072     2     2    core     -
          V      7  23   2  s  1/2     -43.005889     2     4    core     -
          V      7  23   2  p  1/2     -36.130185
          V      7  23   2  p  3/2     -35.609895     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216304     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060951     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749227
          Cr     8  24   2  p  3/2     -40.115629     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169530      -345272.343    -0.997
   1   1s1/2  1/2  -1   1    -109.39169500       345272.343     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390568       -23340.197    -1.000
   1   2s1/2  1/2  -1   2      -6.75390534        23340.197     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470073        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470060        -1181.552    -0.333
   1   2p1/2 -1/2   1   6      -3.99703005        -6006.420     0.333
   1   2p3/2  1/2  -2   2      -3.96470047         1181.527     0.333
   1   2p1/2  1/2   1   2      -3.99703019         6006.445    -0.333
   1   2p3/2  3/2  -2   2      -3.96470033         3544.619     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    -355.62936316     -1761355.105    -0.992
   2   1s1/2  1/2  -1   1    -355.62936319      1761355.105     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14039817      -154129.567    -0.999
   2   2s1/2  1/2  -1   2     -38.14039704       154129.574     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320217       -25846.327    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320188        -8615.457    -0.333
   2   2p1/2 -1/2   1   5     -31.69619963       -45067.840     0.332
   2   2p3/2  1/2  -2   2     -31.27320159         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69619991        45067.868    -0.332
   2   2p3/2  3/2  -2   1     -31.27320130        25846.328     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650355       -21229.491    -1.000
   2   3s1/2  1/2  -1   2      -3.37650044        21229.488     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64411024        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410924         -989.482    -0.333
   2   3p1/2 -1/2   1   5      -1.69224436        -5190.344     0.333
   2   3p3/2  1/2  -2   2      -1.64410825          989.379     0.333
   2   3p1/2  1/2   1   2      -1.69224536         5190.447    -0.333
   2   3p3/2  3/2  -2   2      -1.64410726         2968.290     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    -392.03720888     -2023733.373    -0.991
   3   1s1/2  1/2  -1   1    -392.03720890      2023733.376     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269076      -180157.871    -0.998
   3   2s1/2  1/2  -1   2     -42.99266483       180158.015     0.998
                                                      0.144    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673705       -30276.061    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673026       -10092.355    -0.333
   3   2p1/2 -1/2   1   5     -36.11701523       -53013.114     0.332
   3   2p3/2  1/2  -2   3     -35.59672348        10091.694     0.333
   3   2p1/2  1/2   1   2     -36.11702188        53013.751    -0.332
   3   2p3/2  3/2  -2   2     -35.59671669        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93874626       -25393.681    -1.000
   3   3s1/2  1/2  -1   3      -3.93867898        25393.634     1.000
                                                     -0.047     0.000

   3   3p3/2 -3/2  -2  14      -2.02088055        -3600.614    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085863        -1201.287    -0.332
   3   3p1/2 -1/2   1   5      -2.08229496        -6323.374     0.332
   3   3p3/2  1/2  -2   3      -2.02083671         1199.122     0.334
   3   3p1/2  1/2   1   3      -2.08231694         6325.550    -0.334
   3   3p3/2  3/2  -2   3      -2.02081481         3600.603     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.100
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20783401     -2312160.109    -0.990
   4   1s1/2  1/2  -1   1    -430.20783382      2312160.112     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297021      -209109.316    -0.998
   4   2s1/2  1/2  -1   2     -48.05294988       209109.429     0.998
                                                      0.112    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761302       -35186.586    -0.998
   4   2p3/2 -1/2  -2   3     -40.10760770       -11729.113    -0.333
   4   2p1/2 -1/2   1   5     -40.74119650       -61882.970     0.332
   4   2p3/2  1/2  -2   2     -40.10760239        11728.618     0.333
   4   2p1/2  1/2   1   2     -40.74120170        61883.446    -0.332
   4   2p3/2  3/2  -2   2     -40.10759707        35186.605     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225415       -29942.503    -1.000
   4   3s1/2  1/2  -1   3      -4.49220609        29942.458     1.000
                                                     -0.045     0.000

   4   3p3/2 -3/2  -2  14      -2.38511118        -4285.121    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509555        -1429.109    -0.333
   4   3p1/2 -1/2   1   5      -2.46180379        -7562.772     0.332
   4   3p3/2  1/2  -2   3      -2.38507994         1427.636     0.334
   4   3p1/2  1/2   1   3      -2.46181947         7564.255    -0.334
   4   3p3/2  3/2  -2   3      -2.38506433         4285.111     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.071
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469223      -345274.326    -0.997
   5   1s1/2  1/2  -1   1    -109.40469220       345274.327     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353144       -23347.312    -1.000
   5   2s1/2  1/2  -1   1      -6.76353138        23347.312     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442245        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442242        -1182.110    -0.333
   5   2p1/2 -1/2   1   6      -4.00676868        -6009.286     0.333
   5   2p3/2  1/2  -2   6      -3.97442239         1182.105     0.333
   5   2p1/2  1/2   1   2      -4.00676871         6009.291    -0.333
   5   2p3/2  3/2  -2   1      -3.97442236         3546.322     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    -355.64269616     -1761354.162    -0.992
   6   1s1/2  1/2  -1   1    -355.64269601      1761354.163     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489313      -154128.990    -0.999
   6   2s1/2  1/2  -1   1     -38.15489322       154128.988     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28757583       -25846.023    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757583        -8615.341    -0.333
   6   2p1/2 -1/2   1   6     -31.71056778       -45067.309     0.332
   6   2p3/2  1/2  -2   2     -31.28757584         8615.341     0.333
   6   2p1/2  1/2   1   2     -31.71056778        45067.309    -0.332
   6   2p3/2  3/2  -2   1     -31.28757584        25846.023     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749166       -21248.815    -1.000
   6   3s1/2  1/2  -1   2      -3.38749183        21248.816     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409894        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409897         -990.911    -0.333
   6   3p1/2 -1/2   1   5      -1.70232566        -5197.976     0.333
   6   3p3/2  1/2  -2   2      -1.65409899          990.913     0.333
   6   3p1/2  1/2   1   2      -1.70232564         5197.973    -0.333
   6   3p3/2  3/2  -2   2      -1.65409901         2972.736     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05007155     -2023733.512    -0.991
   7   1s1/2  1/2  -1   1    -392.05007145      2023733.511     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00588437      -180158.040    -0.998
   7   2s1/2  1/2  -1   2     -43.00589380       180157.988     0.998
                                                     -0.053     0.000

   7   2p3/2 -3/2  -2   9     -35.60989104       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989349       -10091.880    -0.333
   7   2p1/2 -1/2   1   5     -36.13018592       -53013.409     0.332
   7   2p3/2  1/2  -2   7     -35.60989594        10092.119     0.333
   7   2p1/2  1/2   1   2     -36.13018352        53013.179    -0.332
   7   2p3/2  3/2  -2   2     -35.60989840        30275.994     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94957961       -25408.366    -1.000
   7   3s1/2  1/2  -1   3      -3.94960389        25408.384     1.000
                                                      0.018    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101552        -3604.182    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102340        -1201.006    -0.334
   7   3p1/2 -1/2   1   5      -2.09256281        -6330.938     0.333
   7   3p3/2  1/2  -2   3      -2.03103128         1201.784     0.333
   7   3p1/2  1/2   1   3      -2.09255490         6330.155    -0.333
   7   3p3/2  3/2  -2   3      -2.03103917         3604.187     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.035
                                      (S)            -0.035
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21630427     -2312161.594    -0.990
   8   1s1/2  1/2  -1   1    -430.21630454      2312161.584     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06091945      -209110.237    -0.998
   8   2s1/2  1/2  -1   2     -48.06098266       209109.885     0.998
                                                     -0.353     0.000

   8   2p3/2 -3/2  -2   9     -40.11560441       -35186.794    -0.998
   8   2p3/2 -1/2  -2   4     -40.11562091       -11728.153    -0.333
   8   2p1/2 -1/2   1   5     -40.74923480       -61884.242     0.332
   8   2p3/2  1/2  -2   3     -40.11563741        11729.690     0.333
   8   2p1/2  1/2   1   2     -40.74921867        61882.767    -0.332
   8   2p3/2  3/2  -2   2     -40.11565390        35186.734     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49919335       -29950.266    -1.000
   8   3s1/2  1/2  -1   3      -4.49934131        29950.423     1.000
                                                      0.157    -0.000

   8   3p3/2 -3/2  -2  14      -2.39165780        -4287.184    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170563        -1426.816    -0.335
   8   3p1/2 -1/2   1   5      -2.46852295        -7569.308     0.335
   8   3p3/2  1/2  -2   3      -2.39175351         1431.331     0.332
   8   3p1/2  1/2   1   3      -2.46847484         7564.758    -0.331
   8   3p3/2  3/2  -2   3      -2.39180146         4287.219     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.205
                                      (S)            -0.206
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000014


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125303
                  INT       -0.0318125303     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000013495
                  INT       -0.0000013495     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000272
                  INT        0.0000000272     RAT   0.9999999975
 IT   2  charge   DNS       -0.0337274201
                  INT       -0.0337274201     RAT   1.0000000000
 IT   2  spin     DNS        0.0000010752
                  INT        0.0000010752     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000009420
                  INT       -0.0000009420     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538646
                  INT       -0.0106538646     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000339413
                  INT       -0.0000339413     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009648
                  INT        0.0000009648     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988704
                  INT        0.0087988704     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000362631
                  INT       -0.0000362631     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003162
                  INT        0.0000003162     RAT   0.9999999999
 IT   5  charge   DNS       -0.0323657062
                  INT       -0.0323657062     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000009904
                  INT       -0.0000009904     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000309
                  INT       -0.0000000309     RAT   1.0000000019
 IT   6  charge   DNS       -0.0455638933
                  INT       -0.0455638933     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000081094
                  INT       -0.0000081094     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002517
                  INT        0.0000002517     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388633
                  INT       -0.0332388633     RAT   1.0000000000
 IT   7  spin     DNS        0.0000051464
                  INT        0.0000051464     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006765
                  INT       -0.0000006765     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135158874
                  INT       -0.0135158874     RAT   1.0000000000
 IT   8  spin     DNS        0.0000534431
                  INT        0.0000534431     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000018902
                  INT       -0.0000018902     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999404
 <SCF>:     TOTDOSEF    32.7680403002  TOTDOSEFX   32.7680403002

 <CHRDNS>:  TOTNOS       8.9999999404  DQ          -0.0000000596
 <CHRDNS>:  TOTDOS      32.7680403002  TOTDOSX     32.7680403002


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000006 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69817258


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0002   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516551 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0047  -0.0000   0.00022 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0050  -0.0000   0.00022 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.08 s      0.10
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0008   0.00002  0.00001     0.01 cor    0.10
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8213   4.9964   -0.0031  -0.0008   0.00002  0.00001    -0.08 v+c    0.02
 E_band         2.85269985 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.07
  p    2.5783   0.7775   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6023   4.6015    0.0003  -0.0008  -0.00017  0.00001     0.01 cor    0.07
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0002  -0.0008  -0.00017  0.00001    -0.06 v+c    0.01
 E_band         3.49324290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0001  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273512 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0023  -0.0000  -0.00007  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0023  -0.0001  -0.00007  0.00000    -0.01 v+c   -0.01
 E_band         2.17286492 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0040   0.0003  -0.00006 -0.00001    -0.00 cor   -0.03
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0040   0.0003  -0.00006 -0.00001     0.02 v+c   -0.02
 E_band         2.81791015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.12 s     -0.21
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0014   0.0020   0.00077 -0.00002    -0.02 cor   -0.20
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0014   0.0020   0.00077 -0.00002     0.10 v+c   -0.11
 E_band         3.46723329 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88932965 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656763708782     
 <SCF>:   QEL    21.902800608221643     
 <SCF>:   QEL    22.996358665866133     
 <SCF>:   QEL    24.076338440280225     
 <SCF>:   QEL    13.003440234705410     
 <SCF>:   QEL    21.926225168885370     
 <SCF>:   QEL    23.018115344874545     
 <SCF>:   QEL    24.098705227015206     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09871   0.09871   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943410

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  1.0524D-05     B =  2.8084D-06
     rms-error for type  2:  V =  5.7460D-06     B =  8.8494D-06
     rms-error for type  3:  V =  3.5606D-06     B =  4.0220D-05
     rms-error for type  4:  V =  5.5373D-06     B =  8.7522D-06
     rms-error for type  5:  V =  1.3624D-05     B =  2.6217D-06
     rms-error for type  6:  V =  3.6861D-06     B =  8.0329D-06
     rms-error for type  7:  V =  3.7694D-06     B =  1.4589D-05
     rms-error for type  8:  V =  5.4636D-06     B =  7.8525D-06
     iter.  84     average:  V =  1.3624D-05     B =  4.0220D-05

     execution time for last iteration        11.047 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  84 ERR 0.136E-04 0.402E-04 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943410    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140402     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696205
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037221     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207855     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492231     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404691     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642704     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154896     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050081     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031028     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216324     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115637     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499268     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169461      -345272.341    -0.997
   1   1s1/2  1/2  -1   1    -109.39169436       345272.341     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390539       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390511        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470051        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470040        -1181.550    -0.333
   1   2p1/2 -1/2   1   6      -3.99702987        -6006.423     0.333
   1   2p3/2  1/2  -2   2      -3.96470029         1181.529     0.333
   1   2p1/2  1/2   1   2      -3.99702999         6006.443    -0.333
   1   2p3/2  3/2  -2   2      -3.96470017         3544.619     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    -355.62937459     -1761355.115    -0.992
   2   1s1/2  1/2  -1   1    -355.62937459      1761355.115     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14040212      -154129.580    -0.999
   2   2s1/2  1/2  -1   2     -38.14040099       154129.587     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320694       -25846.330    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320665        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69620445       -45067.845     0.332
   2   2p3/2  1/2  -2   2     -31.27320635         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69620474        45067.874    -0.332
   2   2p3/2  3/2  -2   1     -31.27320605        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650377       -21229.494    -1.000
   2   3s1/2  1/2  -1   2      -3.37650063        21229.492     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64411046        -2968.292    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410945         -989.483    -0.333
   2   3p1/2 -1/2   1   5      -1.69224456        -5190.344     0.333
   2   3p3/2  1/2  -2   2      -1.64410844          989.378     0.333
   2   3p1/2  1/2   1   2      -1.69224557         5190.449    -0.333
   2   3p3/2  3/2  -2   2      -1.64410743         2968.291     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    -392.03722103     -2023733.383    -0.991
   3   1s1/2  1/2  -1   1    -392.03722101      2023733.386     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269304      -180157.896    -0.998
   3   2s1/2  1/2  -1   2     -42.99267110       180158.018     0.998
                                                      0.122    -0.000

   3   2p3/2 -3/2  -2   9     -35.59674065       -30276.066    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673491       -10092.306    -0.333
   3   2p1/2 -1/2   1   5     -36.11702097       -53013.169     0.332
   3   2p3/2  1/2  -2   2     -35.59672916        10091.745     0.333
   3   2p1/2  1/2   1   2     -36.11702660        53013.708    -0.332
   3   2p3/2  3/2  -2   2     -35.59672341        30276.087     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93874129       -25393.681    -1.000
   3   3s1/2  1/2  -1   3      -3.93868434        25393.641     1.000
                                                     -0.040     0.000

   3   3p3/2 -3/2  -2  14      -2.02087570        -3600.614    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085713        -1201.121    -0.332
   3   3p1/2 -1/2   1   5      -2.08229684        -6323.543     0.332
   3   3p3/2  1/2  -2   3      -2.02083858         1199.288     0.334
   3   3p1/2  1/2   1   3      -2.08231545         6325.385    -0.334
   3   3p3/2  3/2  -2   3      -2.02082004         3600.604     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.085
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000016

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785545     -2312160.130    -0.990
   4   1s1/2  1/2  -1   1    -430.20785525      2312160.133     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297893      -209109.337    -0.998
   4   2s1/2  1/2  -1   2     -48.05295665       209109.460     0.998
                                                      0.123    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762306       -35186.591    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761723       -11729.139    -0.333
   4   2p1/2 -1/2   1   5     -40.74120565       -61882.958     0.332
   4   2p3/2  1/2  -2   2     -40.10761140        11728.596     0.333
   4   2p1/2  1/2   1   2     -40.74121135        61883.480    -0.332
   4   2p3/2  3/2  -2   2     -40.10760557        35186.612     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225678       -29942.514    -1.000
   4   3s1/2  1/2  -1   3      -4.49220425        29942.463     1.000
                                                     -0.051     0.000

   4   3p3/2 -3/2  -2  14      -2.38511367        -4285.123    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509662        -1429.177    -0.333
   4   3p1/2 -1/2   1   5      -2.46180345        -7562.707     0.332
   4   3p3/2  1/2  -2   3      -2.38507957         1427.570     0.334
   4   3p1/2  1/2   1   3      -2.46182057         7564.326    -0.334
   4   3p3/2  3/2  -2   3      -2.38506254         4285.112     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.076
                                      (S)             0.076
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469071      -345274.324    -0.997
   5   1s1/2  1/2  -1   1    -109.40469073       345274.324     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353134       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353133        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442236        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442235        -1182.108    -0.333
   5   2p1/2 -1/2   1   6      -4.00676863        -6009.287     0.333
   5   2p3/2  1/2  -2   6      -3.97442234         1182.106     0.333
   5   2p1/2  1/2   1   2      -4.00676864         6009.289    -0.333
   5   2p3/2  3/2  -2   1      -3.97442233         3546.322     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    -355.64270442     -1761354.170    -0.992
   6   1s1/2  1/2  -1   1    -355.64270428      1761354.171     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489576      -154128.998    -0.999
   6   2s1/2  1/2  -1   1     -38.15489550       154128.999     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757904       -25846.025    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757895        -8615.346    -0.333
   6   2p1/2 -1/2   1   6     -31.71057085       -45067.309     0.332
   6   2p3/2  1/2  -2   2     -31.28757886         8615.337     0.333
   6   2p1/2  1/2   1   2     -31.71057094        45067.318    -0.332
   6   2p3/2  3/2  -2   1     -31.28757877        25846.026     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749233       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749143        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409961        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409928         -990.929    -0.333
   6   3p1/2 -1/2   1   5      -1.70232563        -5197.959     0.333
   6   3p3/2  1/2  -2   2      -1.65409895          990.895     0.333
   6   3p1/2  1/2   1   2      -1.70232596         5197.992    -0.333
   6   3p3/2  3/2  -2   2      -1.65409863         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008150     -2023733.521    -0.991
   7   1s1/2  1/2  -1   1    -392.05008140      2023733.520     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00588832      -180158.048    -0.998
   7   2s1/2  1/2  -1   2     -43.00589636       180158.003     0.998
                                                     -0.045     0.000

   7   2p3/2 -3/2  -2   9     -35.60989557       -30276.005    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989767       -10091.899    -0.333
   7   2p1/2 -1/2   1   5     -36.13018979       -53013.397     0.332
   7   2p3/2  1/2  -2   2     -35.60989976        10092.103     0.333
   7   2p1/2  1/2   1   2     -36.13018775        53013.201    -0.332
   7   2p3/2  3/2  -2   2     -35.60990185        30275.998     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958161       -25408.370    -1.000
   7   3s1/2  1/2  -1   3      -3.94960231        25408.386     1.000
                                                      0.016    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101746        -3604.183    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102418        -1201.063    -0.334
   7   3p1/2 -1/2   1   5      -2.09256243        -6330.881     0.333
   7   3p3/2  1/2  -2   3      -2.03103090         1201.727     0.333
   7   3p1/2  1/2   1   3      -2.09255569         6330.214    -0.333
   7   3p3/2  3/2  -2   3      -2.03103762         3604.187     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.030
                                      (S)            -0.030
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632419     -2312161.614    -0.990
   8   1s1/2  1/2  -1   1    -430.21632446      2312161.604     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06092719      -209110.256    -0.998
   8   2s1/2  1/2  -1   2     -48.06098839       209109.915     0.998
                                                     -0.341     0.000

   8   2p3/2 -3/2  -2   9     -40.11561338       -35186.799    -0.998
   8   2p3/2 -1/2  -2   4     -40.11562936       -11728.179    -0.333
   8   2p1/2 -1/2   1   5     -40.74924286       -61884.229     0.332
   8   2p3/2  1/2  -2   3     -40.11564534        11729.667     0.333
   8   2p1/2  1/2   1   2     -40.74922723        61882.800    -0.332
   8   2p3/2  3/2  -2   2     -40.11566131        35186.741     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49919598       -29950.276    -1.000
   8   3s1/2  1/2  -1   3      -4.49933939        29950.426     1.000
                                                      0.150    -0.000

   8   3p3/2 -3/2  -2  14      -2.39166032        -4287.186    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170669        -1426.885    -0.335
   8   3p1/2 -1/2   1   5      -2.46852257        -7569.242     0.335
   8   3p3/2  1/2  -2   3      -2.39175312         1431.262     0.332
   8   3p1/2  1/2   1   3      -2.46847593         7564.830    -0.331
   8   3p3/2  3/2  -2   3      -2.39179960         4287.220     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.200
                                      (S)            -0.201
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000014


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125232
                  INT       -0.0318125232     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000012376
                  INT       -0.0000012376     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000251
                  INT        0.0000000251     RAT   1.0000000002
 IT   2  charge   DNS       -0.0337274529
                  INT       -0.0337274529     RAT   1.0000000000
 IT   2  spin     DNS        0.0000005249
                  INT        0.0000005249     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000008737
                  INT       -0.0000008737     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538711
                  INT       -0.0106538711     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000310977
                  INT       -0.0000310977     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008554
                  INT        0.0000008554     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988744
                  INT        0.0087988744     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000356673
                  INT       -0.0000356673     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002697
                  INT        0.0000002697     RAT   1.0000000001
 IT   5  charge   DNS       -0.0323657034
                  INT       -0.0323657034     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000009359
                  INT       -0.0000009359     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000249
                  INT       -0.0000000249     RAT   0.9999999987
 IT   6  charge   DNS       -0.0455638848
                  INT       -0.0455638848     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000074891
                  INT       -0.0000074891     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002439
                  INT        0.0000002439     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388432
                  INT       -0.0332388432     RAT   1.0000000000
 IT   7  spin     DNS        0.0000049415
                  INT        0.0000049415     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006336
                  INT       -0.0000006336     RAT   1.0000000001
 IT   8  charge   DNS       -0.0135158770
                  INT       -0.0135158770     RAT   1.0000000000
 IT   8  spin     DNS        0.0000522204
                  INT        0.0000522204     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000018326
                  INT       -0.0000018326     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999982552
 <SCF>:     TOTDOSEF    32.7680630572  TOTDOSEFX   32.7680630572

 <CHRDNS>:  TOTNOS       8.9999982552  DQ          -0.0000017448
 <CHRDNS>:  TOTDOS      32.7680630572  TOTDOSX     32.7680630572


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000174 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69817263


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516552 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0045  -0.0000   0.00021 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0048  -0.0000   0.00021 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.08
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0007   0.00004  0.00001     0.01 cor    0.08
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8213   4.9964   -0.0031  -0.0007   0.00004  0.00001    -0.07 v+c    0.02
 E_band         2.85270034 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.08
  p    2.5783   0.7775   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6023   4.6015    0.0007  -0.0008  -0.00019  0.00001     0.01 cor    0.08
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7526   6.0763    0.0006  -0.0008  -0.00019  0.00001    -0.06 v+c    0.02
 E_band         3.49324250 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0022  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0022  -0.0001  -0.00008  0.00000    -0.01 v+c   -0.00
 E_band         2.17286564 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0037   0.0003  -0.00006 -0.00001    -0.00 cor   -0.03
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0038   0.0002  -0.00006 -0.00001     0.01 v+c   -0.02
 E_band         2.81791083 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.12 s     -0.20
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0012   0.0019   0.00075 -0.00002    -0.02 cor   -0.20
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0012   0.0020   0.00075 -0.00002     0.10 v+c   -0.10
 E_band         3.46723339 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7681   9.0000             0.0001           -0.00000
 E_band         4.88933021 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656311264443     
 <SCF>:   QEL    21.902800797256624     
 <SCF>:   QEL    22.996359128571868     
 <SCF>:   QEL    24.076336959330426     
 <SCF>:   QEL    13.003440712034751     
 <SCF>:   QEL    21.926226045137483     
 <SCF>:   QEL    23.018115929904194     
 <SCF>:   QEL    24.098704727454106     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  3.0184D-06     B =  1.3933D-06
     rms-error for type  2:  V =  8.2291D-06     B =  4.7136D-06
     rms-error for type  3:  V =  9.7753D-06     B =  3.2207D-05
     rms-error for type  4:  V =  1.1436D-05     B =  7.7813D-06
     rms-error for type  5:  V =  4.0501D-06     B =  2.3022D-06
     rms-error for type  6:  V =  5.8418D-06     B =  2.2655D-06
     rms-error for type  7:  V =  2.9763D-06     B =  9.9715D-06
     rms-error for type  8:  V =  6.6069D-06     B =  8.8868D-06
     iter.  85     average:  V =  1.1436D-05     B =  3.2207D-05

     execution time for last iteration        11.040 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  85 ERR 0.114E-04 0.322E-04 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629380     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140403     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696207
          Ti     2  22   2  p  3/2     -31.273209     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037227     2     2    core     -
          V      3  23   2  s  1/2     -42.992684     2     4    core     -
          V      3  23   2  p  1/2     -36.117026
          V      3  23   2  p  3/2     -35.596734     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207866     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052971     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741213
          Cr     4  24   2  p  3/2     -40.107619     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492231     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642708     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154897     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710572
          Ti     6  22   2  p  3/2     -31.287580     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050086     2     2    core     -
          V      7  23   2  s  1/2     -43.005894     2     4    core     -
          V      7  23   2  p  1/2     -36.130191
          V      7  23   2  p  3/2     -35.609900     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031028     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216334     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060961     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749239
          Cr     8  24   2  p  3/2     -40.115641     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499268     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169425      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169402       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390524       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390499        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470040        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470030        -1181.549    -0.333
   1   2p1/2 -1/2   1   6      -3.99702978        -6006.424     0.333
   1   2p3/2  1/2  -2   2      -3.96470019         1181.530     0.333
   1   2p1/2  1/2   1   2      -3.99702988         6006.442    -0.333
   1   2p3/2  3/2  -2   2      -3.96470009         3544.619     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    -355.62937991     -1761355.119    -0.992
   2   1s1/2  1/2  -1   1    -355.62937989      1761355.119     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040389      -154129.587    -0.999
   2   2s1/2  1/2  -1   2     -38.14040276       154129.593     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320910       -25846.332    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320880        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69620663       -45067.847     0.332
   2   2p3/2  1/2  -2   2     -31.27320850         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69620692        45067.876    -0.332
   2   2p3/2  3/2  -2   1     -31.27320820        25846.333     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650381       -21229.495    -1.000
   2   3s1/2  1/2  -1   2      -3.37650065        21229.493     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64411050        -2968.292    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410948         -989.484    -0.333
   2   3p1/2 -1/2   1   5      -1.69224458        -5190.344     0.333
   2   3p3/2  1/2  -2   2      -1.64410845          989.377     0.333
   2   3p1/2  1/2   1   2      -1.69224561         5190.450    -0.333
   2   3p3/2  3/2  -2   2      -1.64410743         2968.291     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    -392.03722667     -2023733.389    -0.991
   3   1s1/2  1/2  -1   1    -392.03722663      2023733.391     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269389      -180157.909    -0.998
   3   2s1/2  1/2  -1   2     -42.99267407       180158.019     0.998
                                                      0.110    -0.000

   3   2p3/2 -3/2  -2   9     -35.59674215       -30276.069    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673695       -10092.279    -0.333
   3   2p1/2 -1/2   1   5     -36.11702360       -53013.198     0.332
   3   2p3/2  1/2  -2   2     -35.59673176        10091.773     0.333
   3   2p1/2  1/2   1   2     -36.11702868        53013.685    -0.332
   3   2p3/2  3/2  -2   2     -35.59672657        30276.087     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93873853       -25393.680    -1.000
   3   3s1/2  1/2  -1   3      -3.93868710        25393.645     1.000
                                                     -0.036     0.000

   3   3p3/2 -3/2  -2  14      -2.02087301        -3600.614    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085624        -1201.032    -0.332
   3   3p1/2 -1/2   1   5      -2.08229775        -6323.633     0.332
   3   3p3/2  1/2  -2   3      -2.02083949         1199.376     0.334
   3   3p1/2  1/2   1   3      -2.08231456         6325.297    -0.334
   3   3p3/2  3/2  -2   3      -2.02082274         3600.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.076
                                      (S)             0.077
  *********************************************************


          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    -430.20786560     -2312160.140    -0.990
   4   1s1/2  1/2  -1   1    -430.20786540      2312160.144     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298310      -209109.346    -0.998
   4   2s1/2  1/2  -1   2     -48.05295977       209109.475     0.998
                                                      0.129    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762784       -35186.594    -0.998
   4   2p3/2 -1/2  -2   3     -40.10762174       -11729.152    -0.333
   4   2p1/2 -1/2   1   5     -40.74120995       -61882.951     0.332
   4   2p3/2  1/2  -2   2     -40.10761564        11728.584     0.333
   4   2p1/2  1/2   1   2     -40.74121592        61883.497    -0.332
   4   2p3/2  3/2  -2   2     -40.10760954        35186.616     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225818       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49220327        29942.465     1.000
                                                     -0.055     0.000

   4   3p3/2 -3/2  -2  14      -2.38511500        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509719        -1429.213    -0.333
   4   3p1/2 -1/2   1   5      -2.46180327        -7562.672     0.332
   4   3p3/2  1/2  -2   3      -2.38507938         1427.534     0.334
   4   3p1/2  1/2   1   3      -2.46182116         7564.363    -0.334
   4   3p3/2  3/2  -2   3      -2.38506159         4285.112     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.078
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468994      -345274.322    -0.997
   5   1s1/2  1/2  -1   1    -109.40468998       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353129       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353130        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442230        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442230        -1182.107    -0.333
   5   2p1/2 -1/2   1   6      -4.00676859        -6009.288     0.333
   5   2p3/2  1/2  -2   2      -3.97442230         1182.107     0.333
   5   2p1/2  1/2   1   2      -4.00676859         6009.288    -0.333
   5   2p3/2  3/2  -2   1      -3.97442230         3546.322     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    -355.64270824     -1761354.174    -0.992
   6   1s1/2  1/2  -1   1    -355.64270811      1761354.174     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489691      -154129.002    -0.999
   6   2s1/2  1/2  -1   2     -38.15489647       154129.004     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758047       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758033        -8615.349    -0.333
   6   2p1/2 -1/2   1   5     -31.71057221       -45067.308     0.332
   6   2p3/2  1/2  -2   2     -31.28758020         8615.335     0.333
   6   2p1/2  1/2   1   2     -31.71057234        45067.322    -0.332
   6   2p3/2  3/2  -2   1     -31.28758006        25846.027     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749259       -21248.818    -1.000
   6   3s1/2  1/2  -1   2      -3.38749117        21248.819     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409988        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409937         -990.938    -0.333
   6   3p1/2 -1/2   1   5      -1.70232555        -5197.950     0.333
   6   3p3/2  1/2  -2   2      -1.65409887          990.886     0.333
   6   3p1/2  1/2   1   2      -1.70232605         5198.001    -0.333
   6   3p3/2  3/2  -2   2      -1.65409837         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008612     -2023733.525    -0.991
   7   1s1/2  1/2  -1   1    -392.05008603      2023733.525     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00589012      -180158.052    -0.998
   7   2s1/2  1/2  -1   2     -43.00589742       180158.011     0.998
                                                     -0.041     0.000

   7   2p3/2 -3/2  -2   9     -35.60989765       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989955       -10091.908    -0.333
   7   2p1/2 -1/2   1   5     -36.13019151       -53013.390     0.332
   7   2p3/2  1/2  -2   2     -35.60990145        10092.094     0.333
   7   2p1/2  1/2   1   2     -36.13018965        53013.212    -0.332
   7   2p3/2  3/2  -2   2     -35.60990335        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958261       -25408.372    -1.000
   7   3s1/2  1/2  -1   3      -3.94960140        25408.386     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101843        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102453        -1201.094    -0.333
   7   3p1/2 -1/2   1   5      -2.09256217        -6330.851     0.333
   7   3p3/2  1/2  -2   3      -2.03103063         1201.696     0.333
   7   3p1/2  1/2   1   3      -2.09255604         6330.245    -0.333
   7   3p3/2  3/2  -2   3      -2.03103673         3604.187     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21633350     -2312161.624    -0.990
   8   1s1/2  1/2  -1   1    -430.21633378      2312161.614     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06093078      -209110.264    -0.998
   8   2s1/2  1/2  -1   2     -48.06099089       209109.929     0.998
                                                     -0.335     0.000

   8   2p3/2 -3/2  -2   9     -40.11561754       -35186.801    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563323       -11728.194    -0.333
   8   2p1/2 -1/2   1   5     -40.74924651       -61884.222     0.332
   8   2p3/2  1/2  -2   3     -40.11564893        11729.655     0.333
   8   2p1/2  1/2   1   2     -40.74923116        61882.818    -0.332
   8   2p3/2  3/2  -2   2     -40.11566462        35186.744     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49919732       -29950.280    -1.000
   8   3s1/2  1/2  -1   3      -4.49933822        29950.427     1.000
                                                      0.147    -0.000

   8   3p3/2 -3/2  -2  14      -2.39166160        -4287.187    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170717        -1426.923    -0.335
   8   3p1/2 -1/2   1   5      -2.46852226        -7569.205     0.335
   8   3p3/2  1/2  -2   3      -2.39175280         1431.224     0.332
   8   3p1/2  1/2   1   3      -2.46847642         7564.870    -0.331
   8   3p3/2  3/2  -2   3      -2.39179848         4287.220     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.197
                                      (S)            -0.198
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000014


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125252
                  INT       -0.0318125252     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000011774
                  INT       -0.0000011774     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000240
                  INT        0.0000000240     RAT   0.9999999983
 IT   2  charge   DNS       -0.0337274585
                  INT       -0.0337274585     RAT   1.0000000000
 IT   2  spin     DNS        0.0000002361
                  INT        0.0000002361     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000008369
                  INT       -0.0000008369     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538736
                  INT       -0.0106538736     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000295667
                  INT       -0.0000295667     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000007969
                  INT        0.0000007969     RAT   1.0000000000
 IT   4  charge   DNS        0.0087989038
                  INT        0.0087989038     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000353375
                  INT       -0.0000353375     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002447
                  INT        0.0000002447     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323657053
                  INT       -0.0323657053     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000009061
                  INT       -0.0000009061     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000217
                  INT       -0.0000000217     RAT   0.9999999999
 IT   6  charge   DNS       -0.0455638851
                  INT       -0.0455638851     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000071511
                  INT       -0.0000071511     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002396
                  INT        0.0000002396     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388517
                  INT       -0.0332388517     RAT   1.0000000000
 IT   7  spin     DNS        0.0000048339
                  INT        0.0000048339     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006106
                  INT       -0.0000006106     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159143
                  INT       -0.0135159143     RAT   1.0000000000
 IT   8  spin     DNS        0.0000515439
                  INT        0.0000515439     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000018011
                  INT       -0.0000018011     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999981911
 <SCF>:     TOTDOSEF    32.7680626912  TOTDOSEFX   32.7680626912

 <CHRDNS>:  TOTNOS       8.9999981911  DQ          -0.0000018089
 <CHRDNS>:  TOTDOS      32.7680626912  TOTDOSX     32.7680626912


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000181 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.69817269


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0044  -0.0001   0.00021 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0046  -0.0000   0.00021 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318415 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.08
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0006   0.00005  0.00001     0.00 cor    0.08
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8213   4.9964   -0.0031  -0.0007   0.00005  0.00001    -0.06 v+c    0.01
 E_band         2.85270030 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.08
  p    2.5783   0.7775   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6023   4.6015    0.0009  -0.0008  -0.00020  0.00001     0.01 cor    0.08
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7526   6.0763    0.0008  -0.0009  -0.00020  0.00001    -0.06 v+c    0.02
 E_band         3.49324351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273560 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0021  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0022  -0.0001  -0.00008  0.00000    -0.01 v+c   -0.00
 E_band         2.17286593 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0036   0.0002  -0.00007 -0.00001    -0.00 cor   -0.03
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0037   0.0002  -0.00007 -0.00001     0.01 v+c   -0.01
 E_band         2.81791109 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.20
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0011   0.0019   0.00074 -0.00002    -0.02 cor   -0.20
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0011   0.0019   0.00074 -0.00002     0.10 v+c   -0.10
 E_band         3.46723307 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7681   9.0000             0.0001           -0.00000
 E_band         4.88933063 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656213832473     
 <SCF>:   QEL    21.902800575581050     
 <SCF>:   QEL    22.996358608254045     
 <SCF>:   QEL    24.076338211011556     
 <SCF>:   QEL    13.003441075940859     
 <SCF>:   QEL    21.926226233900817     
 <SCF>:   QEL    23.018115925108873     
 <SCF>:   QEL    24.098703663620082     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  3.2136D-06     B =  6.8458D-07
     rms-error for type  2:  V =  2.4488D-06     B =  2.6207D-06
     rms-error for type  3:  V =  8.8835D-07     B =  2.7911D-05
     rms-error for type  4:  V =  1.8738D-06     B =  7.2151D-06
     rms-error for type  5:  V =  6.0702D-06     B =  2.2403D-06
     rms-error for type  6:  V =  8.7501D-06     B =  1.6772D-06
     rms-error for type  7:  V =  3.2111D-06     B =  7.6072D-06
     rms-error for type  8:  V =  1.7837D-05     B =  9.9799D-06
     iter.  86     average:  V =  1.7837D-05     B =  2.7911D-05

     execution time for last iteration        11.044 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  86 ERR 0.178E-04 0.279E-04 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629379     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140403     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696206
          Ti     2  22   2  p  3/2     -31.273208     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037226     2     2    core     -
          V      3  23   2  s  1/2     -42.992684     2     4    core     -
          V      3  23   2  p  1/2     -36.117026
          V      3  23   2  p  3/2     -35.596734     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207864     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052971     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741212
          Cr     4  24   2  p  3/2     -40.107618     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492231     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642707     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154896     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710572
          Ti     6  22   2  p  3/2     -31.287580     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050085     2     2    core     -
          V      7  23   2  s  1/2     -43.005893     2     4    core     -
          V      7  23   2  p  1/2     -36.130190
          V      7  23   2  p  3/2     -35.609900     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031028     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216332     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060960     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749238
          Cr     8  24   2  p  3/2     -40.115640     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499268     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169426      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169403       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390526       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390500        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470041        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470031        -1181.549    -0.333
   1   2p1/2 -1/2   1   6      -3.99702979        -6006.424     0.333
   1   2p3/2  1/2  -2   2      -3.96470021         1181.530     0.333
   1   2p1/2  1/2   1   2      -3.99702990         6006.442    -0.333
   1   2p3/2  3/2  -2   2      -3.96470010         3544.619     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    -355.62937891     -1761355.119    -0.992
   2   1s1/2  1/2  -1   1    -355.62937890      1761355.118     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040349      -154129.585    -0.999
   2   2s1/2  1/2  -1   2     -38.14040237       154129.592     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320864       -25846.332    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320834        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69620617       -45067.847     0.332
   2   2p3/2  1/2  -2   2     -31.27320805         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69620646        45067.876    -0.332
   2   2p3/2  3/2  -2   1     -31.27320775        25846.333     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650375       -21229.495    -1.000
   2   3s1/2  1/2  -1   2      -3.37650059        21229.493     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64411044        -2968.292    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410942         -989.484    -0.333
   2   3p1/2 -1/2   1   5      -1.69224452        -5190.343     0.333
   2   3p3/2  1/2  -2   2      -1.64410840          989.377     0.333
   2   3p1/2  1/2   1   2      -1.69224555         5190.450    -0.333
   2   3p3/2  3/2  -2   2      -1.64410737         2968.291     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    -392.03722564     -2023733.388    -0.991
   3   1s1/2  1/2  -1   1    -392.03722561      2023733.390     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269352      -180157.908    -0.998
   3   2s1/2  1/2  -1   2     -42.99267364       180158.018     0.998
                                                      0.110    -0.000

   3   2p3/2 -3/2  -2   9     -35.59674170       -30276.069    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673649       -10092.280    -0.333
   3   2p1/2 -1/2   1   5     -36.11702312       -53013.196     0.332
   3   2p3/2  1/2  -2   2     -35.59673129        10091.772     0.333
   3   2p1/2  1/2   1   2     -36.11702821        53013.685    -0.332
   3   2p3/2  3/2  -2   2     -35.59672608        30276.087     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93873857       -25393.680    -1.000
   3   3s1/2  1/2  -1   3      -3.93868698        25393.644     1.000
                                                     -0.036     0.000

   3   3p3/2 -3/2  -2  14      -2.02087304        -3600.614    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085623        -1201.034    -0.332
   3   3p1/2 -1/2   1   5      -2.08229768        -6323.630     0.332
   3   3p3/2  1/2  -2   3      -2.02083942         1199.374     0.334
   3   3p1/2  1/2   1   3      -2.08231454         6325.299    -0.334
   3   3p3/2  3/2  -2   3      -2.02082262         3600.605     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.076
                                      (S)             0.077
  *********************************************************


          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    -430.20786372     -2312160.138    -0.990
   4   1s1/2  1/2  -1   1    -430.20786352      2312160.142     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298229      -209109.344    -0.998
   4   2s1/2  1/2  -1   2     -48.05295900       209109.473     0.998
                                                      0.129    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762691       -35186.593    -0.998
   4   2p3/2 -1/2  -2   3     -40.10762082       -11729.152    -0.333
   4   2p1/2 -1/2   1   5     -40.74120903       -61882.951     0.332
   4   2p3/2  1/2  -2   2     -40.10761473        11728.584     0.333
   4   2p1/2  1/2   1   2     -40.74121499        61883.496    -0.332
   4   2p3/2  3/2  -2   2     -40.10760864        35186.615     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225801       -29942.519    -1.000
   4   3s1/2  1/2  -1   3      -4.49220319        29942.464     1.000
                                                     -0.055     0.000

   4   3p3/2 -3/2  -2  14      -2.38511485        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509707        -1429.212    -0.333
   4   3p1/2 -1/2   1   5      -2.46180317        -7562.673     0.332
   4   3p3/2  1/2  -2   3      -2.38507929         1427.535     0.334
   4   3p1/2  1/2   1   3      -2.46182103         7564.362    -0.334
   4   3p3/2  3/2  -2   3      -2.38506152         4285.112     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.078
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469000      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40469004       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353127       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353128        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442228        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442228        -1182.107    -0.333
   5   2p1/2 -1/2   1   6      -4.00676857        -6009.288     0.333
   5   2p3/2  1/2  -2   2      -3.97442228         1182.107     0.333
   5   2p1/2  1/2   1   2      -4.00676857         6009.288    -0.333
   5   2p3/2  3/2  -2   1      -3.97442228         3546.322     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    -355.64270750     -1761354.173    -0.992
   6   1s1/2  1/2  -1   1    -355.64270737      1761354.174     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489662      -154129.001    -0.999
   6   2s1/2  1/2  -1   2     -38.15489619       154129.003     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758012       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757999        -8615.349    -0.333
   6   2p1/2 -1/2   1   5     -31.71057187       -45067.308     0.332
   6   2p3/2  1/2  -2   2     -31.28757986         8615.335     0.333
   6   2p1/2  1/2   1   2     -31.71057200        45067.321    -0.332
   6   2p3/2  3/2  -2   1     -31.28757973        25846.027     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749250       -21248.818    -1.000
   6   3s1/2  1/2  -1   2      -3.38749112        21248.819     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409979        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409930         -990.937    -0.333
   6   3p1/2 -1/2   1   5      -1.70232549        -5197.950     0.333
   6   3p3/2  1/2  -2   2      -1.65409881          990.887     0.333
   6   3p1/2  1/2   1   2      -1.70232598         5198.001    -0.333
   6   3p3/2  3/2  -2   2      -1.65409832         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008524     -2023733.525    -0.991
   7   1s1/2  1/2  -1   1    -392.05008515      2023733.524     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00588976      -180158.051    -0.998
   7   2s1/2  1/2  -1   2     -43.00589709       180158.010     0.998
                                                     -0.041     0.000

   7   2p3/2 -3/2  -2   9     -35.60989724       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989914       -10091.908    -0.333
   7   2p1/2 -1/2   1   5     -36.13019110       -53013.390     0.332
   7   2p3/2  1/2  -2   2     -35.60990104        10092.094     0.333
   7   2p1/2  1/2   1   2     -36.13018924        53013.212    -0.332
   7   2p3/2  3/2  -2   2     -35.60990295        30275.999     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958251       -25408.372    -1.000
   7   3s1/2  1/2  -1   3      -3.94960137        25408.386     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101834        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102446        -1201.093    -0.333
   7   3p1/2 -1/2   1   5      -2.09256212        -6330.852     0.333
   7   3p3/2  1/2  -2   3      -2.03103058         1201.697     0.333
   7   3p1/2  1/2   1   3      -2.09255597         6330.244    -0.333
   7   3p3/2  3/2  -2   3      -2.03103670         3604.187     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21633183     -2312161.622    -0.990
   8   1s1/2  1/2  -1   1    -430.21633211      2312161.613     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06093014      -209110.262    -0.998
   8   2s1/2  1/2  -1   2     -48.06099025       209109.927     0.998
                                                     -0.335     0.000

   8   2p3/2 -3/2  -2   9     -40.11561679       -35186.800    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563248       -11728.193    -0.333
   8   2p1/2 -1/2   1   5     -40.74924575       -61884.221     0.332
   8   2p3/2  1/2  -2   3     -40.11564818        11729.655     0.333
   8   2p1/2  1/2   1   2     -40.74923040        61882.817    -0.332
   8   2p3/2  3/2  -2   2     -40.11566387        35186.744     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49919726       -29950.280    -1.000
   8   3s1/2  1/2  -1   3      -4.49933816        29950.426     1.000
                                                      0.147    -0.000

   8   3p3/2 -3/2  -2  14      -2.39166154        -4287.187    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170712        -1426.923    -0.335
   8   3p1/2 -1/2   1   5      -2.46852220        -7569.204     0.335
   8   3p3/2  1/2  -2   3      -2.39175274         1431.224     0.332
   8   3p1/2  1/2   1   3      -2.46847636         7564.870    -0.331
   8   3p3/2  3/2  -2   3      -2.39179842         4287.220     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.197
                                      (S)            -0.198
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000014


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125307
                  INT       -0.0318125307     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000011785
                  INT       -0.0000011785     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000240
                  INT        0.0000000240     RAT   0.9999999992
 IT   2  charge   DNS       -0.0337274340
                  INT       -0.0337274340     RAT   1.0000000000
 IT   2  spin     DNS        0.0000002502
                  INT        0.0000002502     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000008376
                  INT       -0.0000008376     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538612
                  INT       -0.0106538612     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000295972
                  INT       -0.0000295972     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000007985
                  INT        0.0000007985     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988783
                  INT        0.0087988783     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000353336
                  INT       -0.0000353336     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002454
                  INT        0.0000002454     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323657084
                  INT       -0.0323657084     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000009062
                  INT       -0.0000009062     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000218
                  INT       -0.0000000218     RAT   1.0000000005
 IT   6  charge   DNS       -0.0455638822
                  INT       -0.0455638822     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000071533
                  INT       -0.0000071533     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002395
                  INT        0.0000002395     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388486
                  INT       -0.0332388486     RAT   1.0000000000
 IT   7  spin     DNS        0.0000048393
                  INT        0.0000048393     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006110
                  INT       -0.0000006110     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159077
                  INT       -0.0135159077     RAT   1.0000000000
 IT   8  spin     DNS        0.0000515363
                  INT        0.0000515363     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000018011
                  INT       -0.0000018011     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999991935
 <SCF>:     TOTDOSEF    32.7680509036  TOTDOSEFX   32.7680509036

 <CHRDNS>:  TOTNOS       8.9999991935  DQ          -0.0000008065
 <CHRDNS>:  TOTDOS      32.7680509036  TOTDOSX     32.7680509036


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000081 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69817271


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516574 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0044  -0.0001   0.00021 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0046  -0.0000   0.00021 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.08
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0006   0.00005  0.00001     0.01 cor    0.08
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8213   4.9964   -0.0031  -0.0007   0.00005  0.00001    -0.06 v+c    0.01
 E_band         2.85270051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.08
  p    2.5783   0.7775   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6023   4.6015    0.0009  -0.0008  -0.00020  0.00001     0.01 cor    0.08
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0008  -0.0009  -0.00020  0.00001    -0.06 v+c    0.02
 E_band         3.49324318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0021  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0022  -0.0001  -0.00008  0.00000    -0.01 v+c   -0.00
 E_band         2.17286588 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0036   0.0002  -0.00007 -0.00001    -0.00 cor   -0.03
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0037   0.0002  -0.00007 -0.00001     0.01 v+c   -0.01
 E_band         2.81791119 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.20
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0011   0.0019   0.00074 -0.00002    -0.02 cor   -0.20
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0011   0.0019   0.00074 -0.00002     0.10 v+c   -0.10
 E_band         3.46723347 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7681   9.0000             0.0001           -0.00000
 E_band         4.88933077 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656395489780     
 <SCF>:   QEL    21.902800596935116     
 <SCF>:   QEL    22.996358831861468     
 <SCF>:   QEL    24.076337445431921     
 <SCF>:   QEL    13.003441125816211     
 <SCF>:   QEL    21.926226031272712     
 <SCF>:   QEL    23.018115963757989     
 <SCF>:   QEL    24.098704215356740     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750714
 *******************************************************************************

     rms-error for type  1:  V =  4.4641D-07     B =  7.4981D-07
     rms-error for type  2:  V =  3.4948D-06     B =  2.7777D-06
     rms-error for type  3:  V =  4.3480D-06     B =  2.7967D-05
     rms-error for type  4:  V =  6.8267D-06     B =  7.1298D-06
     rms-error for type  5:  V =  5.3606D-06     B =  2.2127D-06
     rms-error for type  6:  V =  5.2473D-06     B =  1.4805D-06
     rms-error for type  7:  V =  2.8466D-06     B =  7.7163D-06
     rms-error for type  8:  V =  1.1785D-05     B =  9.8337D-06
     iter.  87     average:  V =  1.1785D-05     B =  2.7967D-05

     execution time for last iteration        11.045 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  87 ERR 0.118E-04 0.280E-04 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629380     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140403     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696207
          Ti     2  22   2  p  3/2     -31.273208     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037226     2     2    core     -
          V      3  23   2  s  1/2     -42.992684     2     4    core     -
          V      3  23   2  p  1/2     -36.117026
          V      3  23   2  p  3/2     -35.596734     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207865     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052971     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741213
          Cr     4  24   2  p  3/2     -40.107618     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492231     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006769
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642708     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154896     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710572
          Ti     6  22   2  p  3/2     -31.287580     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050086     2     2    core     -
          V      7  23   2  s  1/2     -43.005894     2     4    core     -
          V      7  23   2  p  1/2     -36.130190
          V      7  23   2  p  3/2     -35.609900     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216333     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060961     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749239
          Cr     8  24   2  p  3/2     -40.115641     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499268     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169414      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169392       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390522       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390497        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470037        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470027        -1181.549    -0.333
   1   2p1/2 -1/2   1   6      -3.99702976        -6006.424     0.333
   1   2p3/2  1/2  -2   2      -3.96470017         1181.531     0.333
   1   2p1/2  1/2   1   2      -3.99702986         6006.442    -0.333
   1   2p3/2  3/2  -2   2      -3.96470008         3544.619     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    -355.62937962     -1761355.119    -0.992
   2   1s1/2  1/2  -1   1    -355.62937960      1761355.119     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040366      -154129.586    -0.999
   2   2s1/2  1/2  -1   2     -38.14040253       154129.592     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320887       -25846.332    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320857        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69620640       -45067.847     0.332
   2   2p3/2  1/2  -2   2     -31.27320827         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69620669        45067.876    -0.332
   2   2p3/2  3/2  -2   1     -31.27320797        25846.333     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650370       -21229.495    -1.000
   2   3s1/2  1/2  -1   2      -3.37650052        21229.493     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64411040        -2968.292    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410937         -989.484    -0.333
   2   3p1/2 -1/2   1   5      -1.69224447        -5190.343     0.333
   2   3p3/2  1/2  -2   2      -1.64410834          989.377     0.333
   2   3p1/2  1/2   1   2      -1.69224550         5190.451    -0.333
   2   3p3/2  3/2  -2   2      -1.64410731         2968.291     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03722642     -2023733.389    -0.991
   3   1s1/2  1/2  -1   1    -392.03722639      2023733.391     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269337      -180157.911    -0.998
   3   2s1/2  1/2  -1   2     -42.99267420       180158.017     0.998
                                                      0.106    -0.000

   3   2p3/2 -3/2  -2   9     -35.59674169       -30276.069    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673667       -10092.271    -0.333
   3   2p1/2 -1/2   1   5     -36.11702348       -53013.206     0.332
   3   2p3/2  1/2  -2   2     -35.59673165        10091.781     0.333
   3   2p1/2  1/2   1   2     -36.11702840        53013.677    -0.332
   3   2p3/2  3/2  -2   2     -35.59672663        30276.087     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93873760       -25393.680    -1.000
   3   3s1/2  1/2  -1   3      -3.93868785        25393.645     1.000
                                                     -0.034     0.000

   3   3p3/2 -3/2  -2  14      -2.02087210        -3600.613    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085588        -1201.005    -0.333
   3   3p1/2 -1/2   1   5      -2.08229793        -6323.660     0.332
   3   3p3/2  1/2  -2   3      -2.02083967         1199.403     0.334
   3   3p1/2  1/2   1   3      -2.08231419         6325.269    -0.334
   3   3p3/2  3/2  -2   3      -2.02082347         3600.605     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    -430.20786512     -2312160.140    -0.990
   4   1s1/2  1/2  -1   1    -430.20786492      2312160.143     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298285      -209109.345    -0.998
   4   2s1/2  1/2  -1   2     -48.05295922       209109.476     0.998
                                                      0.131    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762754       -35186.593    -0.998
   4   2p3/2 -1/2  -2   3     -40.10762136       -11729.156    -0.333
   4   2p1/2 -1/2   1   5     -40.74120949       -61882.948     0.332
   4   2p3/2  1/2  -2   2     -40.10761518        11728.581     0.333
   4   2p1/2  1/2   1   2     -40.74121554        61883.501    -0.332
   4   2p3/2  3/2  -2   2     -40.10760901        35186.616     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225836       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49220277        29942.464     1.000
                                                     -0.056     0.000

   4   3p3/2 -3/2  -2  14      -2.38511519        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509715        -1429.223    -0.333
   4   3p1/2 -1/2   1   5      -2.46180301        -7562.661     0.332
   4   3p3/2  1/2  -2   3      -2.38507913         1427.524     0.334
   4   3p1/2  1/2   1   3      -2.46182112         7564.373    -0.334
   4   3p3/2  3/2  -2   3      -2.38506111         4285.112     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.079
                                      (S)             0.079
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468980      -345274.322    -0.997
   5   1s1/2  1/2  -1   1    -109.40468984       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353121       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353123        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442223        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442223        -1182.107    -0.333
   5   2p1/2 -1/2   1   6      -4.00676852        -6009.288     0.333
   5   2p3/2  1/2  -2   2      -3.97442223         1182.107     0.333
   5   2p1/2  1/2   1   2      -4.00676852         6009.288    -0.333
   5   2p3/2  3/2  -2   1      -3.97442223         3546.322     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    -355.64270799     -1761354.174    -0.992
   6   1s1/2  1/2  -1   1    -355.64270786      1761354.174     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489669      -154129.002    -0.999
   6   2s1/2  1/2  -1   2     -38.15489622       154129.004     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758024       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758010        -8615.349    -0.333
   6   2p1/2 -1/2   1   5     -31.71057197       -45067.308     0.332
   6   2p3/2  1/2  -2   2     -31.28757996         8615.335     0.333
   6   2p1/2  1/2   1   2     -31.71057211        45067.322    -0.332
   6   2p3/2  3/2  -2   1     -31.28757982        25846.027     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749250       -21248.818    -1.000
   6   3s1/2  1/2  -1   2      -3.38749098        21248.819     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409979        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409926         -990.940    -0.333
   6   3p1/2 -1/2   1   5      -1.70232541        -5197.948     0.333
   6   3p3/2  1/2  -2   2      -1.65409873          990.884     0.333
   6   3p1/2  1/2   1   2      -1.70232593         5198.003    -0.333
   6   3p3/2  3/2  -2   2      -1.65409819         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008584     -2023733.525    -0.991
   7   1s1/2  1/2  -1   1    -392.05008575      2023733.525     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00588998      -180158.051    -0.998
   7   2s1/2  1/2  -1   2     -43.00589707       180158.011     0.998
                                                     -0.040     0.000

   7   2p3/2 -3/2  -2   9     -35.60989749       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989933       -10091.911    -0.333
   7   2p1/2 -1/2   1   5     -36.13019123       -53013.388     0.332
   7   2p3/2  1/2  -2   2     -35.60990117        10092.091     0.333
   7   2p1/2  1/2   1   2     -36.13018943        53013.215    -0.332
   7   2p3/2  3/2  -2   2     -35.60990301        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958276       -25408.372    -1.000
   7   3s1/2  1/2  -1   3      -3.94960100        25408.386     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101859        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102451        -1201.103    -0.333
   7   3p1/2 -1/2   1   5      -2.09256196        -6330.842     0.333
   7   3p3/2  1/2  -2   3      -2.03103042         1201.687     0.333
   7   3p1/2  1/2   1   3      -2.09255602         6330.254    -0.333
   7   3p3/2  3/2  -2   3      -2.03103634         3604.187     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21633316     -2312161.624    -0.990
   8   1s1/2  1/2  -1   1    -430.21633343      2312161.614     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06093068      -209110.263    -0.998
   8   2s1/2  1/2  -1   2     -48.06099038       209109.930     0.998
                                                     -0.333     0.000

   8   2p3/2 -3/2  -2   9     -40.11561739       -35186.801    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563297       -11728.199    -0.333
   8   2p1/2 -1/2   1   5     -40.74924614       -61884.217     0.332
   8   2p3/2  1/2  -2   3     -40.11564856        11729.650     0.333
   8   2p1/2  1/2   1   2     -40.74923090        61882.822    -0.332
   8   2p3/2  3/2  -2   2     -40.11566415        35186.744     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49919769       -29950.281    -1.000
   8   3s1/2  1/2  -1   3      -4.49933765        29950.426     1.000
                                                      0.145    -0.000

   8   3p3/2 -3/2  -2  14      -2.39166196        -4287.187    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170723        -1426.937    -0.335
   8   3p1/2 -1/2   1   5      -2.46852201        -7569.190     0.335
   8   3p3/2  1/2  -2   3      -2.39175256         1431.210     0.332
   8   3p1/2  1/2   1   3      -2.46847647         7564.884    -0.331
   8   3p3/2  3/2  -2   3      -2.39179794         4287.220     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.196
                                      (S)            -0.197
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000014


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125306
                  INT       -0.0318125306     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000011578
                  INT       -0.0000011578     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000237
                  INT        0.0000000237     RAT   1.0000000018
 IT   2  charge   DNS       -0.0337274526
                  INT       -0.0337274526     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001626
                  INT        0.0000001626     RAT   0.9999999999
 IT   2  orbital  DNS       -0.0000008249
                  INT       -0.0000008249     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538710
                  INT       -0.0106538710     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000290727
                  INT       -0.0000290727     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000007791
                  INT        0.0000007791     RAT   0.9999999999
 IT   4  charge   DNS        0.0087988818
                  INT        0.0087988818     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000352063
                  INT       -0.0000352063     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002370
                  INT        0.0000002370     RAT   0.9999999999
 IT   5  charge   DNS       -0.0323657090
                  INT       -0.0323657090     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000008953
                  INT       -0.0000008953     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000207
                  INT       -0.0000000207     RAT   1.0000000053
 IT   6  charge   DNS       -0.0455638866
                  INT       -0.0455638866     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000070315
                  INT       -0.0000070315     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002378
                  INT        0.0000002378     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388514
                  INT       -0.0332388514     RAT   1.0000000000
 IT   7  spin     DNS        0.0000048067
                  INT        0.0000048067     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006031
                  INT       -0.0000006031     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159039
                  INT       -0.0135159039     RAT   1.0000000000
 IT   8  spin     DNS        0.0000512759
                  INT        0.0000512759     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000017895
                  INT       -0.0000017895     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999986028
 <SCF>:     TOTDOSEF    32.7680541067  TOTDOSEFX   32.7680541067

 <CHRDNS>:  TOTNOS       8.9999986028  DQ          -0.0000013972
 <CHRDNS>:  TOTDOS      32.7680541067  TOTDOSX     32.7680541067


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000140 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69817275


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0044  -0.0001   0.00021 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0046  -0.0000   0.00021 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.07
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0006   0.00005  0.00001     0.00 cor    0.07
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8213   4.9964   -0.0031  -0.0007   0.00005  0.00001    -0.06 v+c    0.01
 E_band         2.85270064 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.08
  p    2.5783   0.7775   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6023   4.6015    0.0010  -0.0008  -0.00021  0.00001     0.01 cor    0.08
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7526   6.0763    0.0008  -0.0009  -0.00021  0.00001    -0.06 v+c    0.02
 E_band         3.49324341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273581 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0021  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0022  -0.0001  -0.00008  0.00000    -0.01 v+c   -0.00
 E_band         2.17286596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0036   0.0002  -0.00007 -0.00001    -0.00 cor   -0.03
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0036   0.0002  -0.00007 -0.00001     0.01 v+c   -0.01
 E_band         2.81791128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.20
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0010   0.0019   0.00073 -0.00002    -0.02 cor   -0.20
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0010   0.0019   0.00073 -0.00002     0.10 v+c   -0.10
 E_band         3.46723370 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7681   9.0000             0.0001           -0.00000
 E_band         4.88933104 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656518599154     
 <SCF>:   QEL    21.902800499636729     
 <SCF>:   QEL    22.996358761309672     
 <SCF>:   QEL    24.076337508871031     
 <SCF>:   QEL    13.003441254141848     
 <SCF>:   QEL    21.926225931266195     
 <SCF>:   QEL    23.018115834261238     
 <SCF>:   QEL    24.098704307088674     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.5778D-06     B =  5.7817D-07
     rms-error for type  2:  V =  1.5180D-06     B =  2.2214D-06
     rms-error for type  3:  V =  2.7853D-06     B =  2.6467D-05
     rms-error for type  4:  V =  6.3867D-06     B =  6.8153D-06
     rms-error for type  5:  V =  7.4625D-06     B =  2.1700D-06
     rms-error for type  6:  V =  3.9230D-06     B =  2.0132D-06
     rms-error for type  7:  V =  1.3544D-06     B =  7.0027D-06
     rms-error for type  8:  V =  1.0158D-05     B =  1.0100D-05
     iter.  88     average:  V =  1.0158D-05     B =  2.6467D-05

     execution time for last iteration        11.033 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  88 ERR 0.102E-04 0.265E-04 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629383     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140404     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696208
          Ti     2  22   2  p  3/2     -31.273209     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037230     2     2    core     -
          V      3  23   2  s  1/2     -42.992685     2     4    core     -
          V      3  23   2  p  1/2     -36.117027
          V      3  23   2  p  3/2     -35.596735     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207871     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052973     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741215
          Cr     4  24   2  p  3/2     -40.107620     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404689     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642710     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154897     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710573
          Ti     6  22   2  p  3/2     -31.287581     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050088     2     2    core     -
          V      7  23   2  s  1/2     -43.005894     2     4    core     -
          V      7  23   2  p  1/2     -36.130191
          V      7  23   2  p  3/2     -35.609901     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216339     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060962     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749240
          Cr     8  24   2  p  3/2     -40.115643     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499268     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169361      -345272.339    -0.997
   1   1s1/2  1/2  -1   1    -109.39169342       345272.339     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390503       -23340.200    -1.000
   1   2s1/2  1/2  -1   2      -6.75390481        23340.200     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470019        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470011        -1181.548    -0.333
   1   2p1/2 -1/2   1   6      -3.99702961        -6006.425     0.333
   1   2p3/2  1/2  -2   2      -3.96470002         1181.532     0.333
   1   2p1/2  1/2   1   2      -3.99702970         6006.441    -0.333
   1   2p3/2  3/2  -2   2      -3.96469993         3544.619     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    -355.62938261     -1761355.122    -0.992
   2   1s1/2  1/2  -1   1    -355.62938257      1761355.122     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040444      -154129.590    -0.999
   2   2s1/2  1/2  -1   2     -38.14040329       154129.596     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320989       -25846.333    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320958        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69620742       -45067.848     0.332
   2   2p3/2  1/2  -2   2     -31.27320927         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69620772        45067.878    -0.332
   2   2p3/2  3/2  -2   1     -31.27320896        25846.334     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650356       -21229.495    -1.000
   2   3s1/2  1/2  -1   2      -3.37650031        21229.494     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64411028        -2968.292    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410922         -989.485    -0.333
   2   3p1/2 -1/2   1   5      -1.69224429        -5190.342     0.333
   2   3p3/2  1/2  -2   2      -1.64410816          989.376     0.333
   2   3p1/2  1/2   1   2      -1.69224535         5190.452    -0.333
   2   3p3/2  3/2  -2   2      -1.64410710         2968.291     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    -392.03722968     -2023733.392    -0.991
   3   1s1/2  1/2  -1   1    -392.03722963      2023733.394     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269281      -180157.923    -0.998
   3   2s1/2  1/2  -1   2     -42.99267655       180158.013     0.998
                                                      0.090    -0.000

   3   2p3/2 -3/2  -2   9     -35.59674171       -30276.072    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673745       -10092.234    -0.333
   3   2p1/2 -1/2   1   5     -36.11702504       -53013.243     0.332
   3   2p3/2  1/2  -2   2     -35.59673319        10091.819     0.333
   3   2p1/2  1/2   1   2     -36.11702921        53013.643    -0.332
   3   2p3/2  3/2  -2   2     -35.59672893        30276.087     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93873366       -25393.677    -1.000
   3   3s1/2  1/2  -1   3      -3.93869147        25393.649     1.000
                                                     -0.029     0.000

   3   3p3/2 -3/2  -2  14      -2.02086826        -3600.613    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085450        -1200.883    -0.333
   3   3p1/2 -1/2   1   5      -2.08229902        -6323.783     0.332
   3   3p3/2  1/2  -2   3      -2.02084075         1199.525     0.334
   3   3p1/2  1/2   1   3      -2.08231281         6325.148    -0.334
   3   3p3/2  3/2  -2   3      -2.02082701         3600.606     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.063
                                      (S)             0.063
  *********************************************************


          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    -430.20787091     -2312160.146    -0.990
   4   1s1/2  1/2  -1   1    -430.20787071      2312160.150     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298521      -209109.348    -0.998
   4   2s1/2  1/2  -1   2     -48.05296020       209109.487     0.998
                                                      0.139    -0.000

   4   2p3/2 -3/2  -2   9     -40.10763020       -35186.595    -0.998
   4   2p3/2 -1/2  -2   3     -40.10762366       -11729.173    -0.333
   4   2p1/2 -1/2   1   5     -40.74121147       -61882.935     0.332
   4   2p3/2  1/2  -2   2     -40.10761712        11728.564     0.333
   4   2p1/2  1/2   1   2     -40.74121787        61883.520    -0.332
   4   2p3/2  3/2  -2   2     -40.10761058        35186.618     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225982       -29942.523    -1.000
   4   3s1/2  1/2  -1   3      -4.49220106        29942.463     1.000
                                                     -0.060     0.000

   4   3p3/2 -3/2  -2  14      -2.38511660        -4285.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509755        -1429.271    -0.333
   4   3p1/2 -1/2   1   5      -2.46180240        -7562.613     0.332
   4   3p3/2  1/2  -2   3      -2.38507851         1427.476     0.334
   4   3p1/2  1/2   1   3      -2.46182153         7564.422    -0.334
   4   3p3/2  3/2  -2   3      -2.38505948         4285.111     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.083
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468892      -345274.321    -0.997
   5   1s1/2  1/2  -1   1    -109.40468899       345274.321     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353097       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353101        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442198        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442199        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676829        -6009.289     0.333
   5   2p3/2  1/2  -2   2      -3.97442200         1182.108     0.333
   5   2p1/2  1/2   1   2      -4.00676828         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442201         3546.322     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    -355.64271007     -1761354.176    -0.992
   6   1s1/2  1/2  -1   1    -355.64270996      1761354.177     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489709      -154129.004    -0.999
   6   2s1/2  1/2  -1   2     -38.15489644       154129.007     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758081       -25846.027    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758062        -8615.352    -0.333
   6   2p1/2 -1/2   1   5     -31.71057246       -45067.307     0.332
   6   2p3/2  1/2  -2   2     -31.28758044         8615.333     0.333
   6   2p1/2  1/2   1   2     -31.71057264        45067.325    -0.332
   6   2p3/2  3/2  -2   1     -31.28758025        25846.027     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749254       -21248.818    -1.000
   6   3s1/2  1/2  -1   2      -3.38749049        21248.819     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409984        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409914         -990.949    -0.333
   6   3p1/2 -1/2   1   5      -1.70232511        -5197.939     0.333
   6   3p3/2  1/2  -2   2      -1.65409843          990.875     0.333
   6   3p1/2  1/2   1   2      -1.70232582         5198.012    -0.333
   6   3p3/2  3/2  -2   2      -1.65409772         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008839     -2023733.528    -0.991
   7   1s1/2  1/2  -1   1    -392.05008830      2023733.528     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589099      -180158.051    -0.998
   7   2s1/2  1/2  -1   2     -43.00589708       180158.017     0.998
                                                     -0.034     0.000

   7   2p3/2 -3/2  -2   9     -35.60989861       -30276.007    -0.998
   7   2p3/2 -1/2  -2   3     -35.60990019       -10091.924    -0.333
   7   2p1/2 -1/2   1   5     -36.13019186       -53013.377     0.332
   7   2p3/2  1/2  -2   2     -35.60990178        10092.078     0.333
   7   2p1/2  1/2   1   2     -36.13019031        53013.229    -0.332
   7   2p3/2  3/2  -2   2     -35.60990336        30276.001     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958387       -25408.373    -1.000
   7   3s1/2  1/2  -1   3      -3.94959954        25408.385     1.000
                                                      0.012    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101967        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102476        -1201.144    -0.333
   7   3p1/2 -1/2   1   5      -2.09256138        -6330.801     0.333
   7   3p3/2  1/2  -2   3      -2.03102985         1201.646     0.333
   7   3p1/2  1/2   1   3      -2.09255628         6330.295    -0.333
   7   3p3/2  3/2  -2   3      -2.03103493         3604.187     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.023
                                      (S)            -0.023
  *********************************************************


          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    -430.21633866     -2312161.630    -0.990
   8   1s1/2  1/2  -1   1    -430.21633892      2312161.621     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.06093297      -209110.265    -0.998
   8   2s1/2  1/2  -1   2     -48.06099098       209109.942     0.998
                                                     -0.323     0.000

   8   2p3/2 -3/2  -2   9     -40.11561993       -35186.802    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563508       -11728.220    -0.333
   8   2p1/2 -1/2   1   5     -40.74924785       -61884.200     0.332
   8   2p3/2  1/2  -2   3     -40.11565023        11729.630     0.333
   8   2p1/2  1/2   1   2     -40.74923304        61882.845    -0.332
   8   2p3/2  3/2  -2   2     -40.11566537        35186.747     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49919951       -29950.284    -1.000
   8   3s1/2  1/2  -1   3      -4.49933559        29950.425     1.000
                                                      0.140    -0.000

   8   3p3/2 -3/2  -2  14      -2.39166373        -4287.187    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170775        -1426.995    -0.335
   8   3p1/2 -1/2   1   5      -2.46852128        -7569.131     0.335
   8   3p3/2  1/2  -2   3      -2.39175183         1431.151     0.332
   8   3p1/2  1/2   1   3      -2.46847700         7564.944    -0.331
   8   3p3/2  3/2  -2   3      -2.39179596         4287.219     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.191
                                      (S)            -0.192
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000013


 *******************************************************************************
                                <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       -0.0318125241
                  INT       -0.0318125241     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010722
                  INT       -0.0000010722     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000222
                  INT        0.0000000222     RAT   1.0000000004
 IT   2  charge   DNS       -0.0337275463
                  INT       -0.0337275463     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001969
                  INT       -0.0000001969     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000007722
                  INT       -0.0000007722     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106539227
                  INT       -0.0106539227     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000269013
                  INT       -0.0000269013     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000006987
                  INT        0.0000006987     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988971
                  INT        0.0087988971     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000346743
                  INT       -0.0000346743     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002024
                  INT        0.0000002024     RAT   1.0000000003
 IT   5  charge   DNS       -0.0323657073
                  INT       -0.0323657073     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000008499
                  INT       -0.0000008499     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000163
                  INT       -0.0000000163     RAT   0.9999999993
 IT   6  charge   DNS       -0.0455639068
                  INT       -0.0455639068     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000065259
                  INT       -0.0000065259     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002308
                  INT        0.0000002308     RAT   1.0000000001
 IT   7  charge   DNS       -0.0332388505
                  INT       -0.0332388505     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046731
                  INT        0.0000046731     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005703
                  INT       -0.0000005703     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135158745
                  INT       -0.0135158745     RAT   1.0000000000
 IT   8  spin     DNS        0.0000501884
                  INT        0.0000501884     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000017412
                  INT       -0.0000017412     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999952462
 <SCF>:     TOTDOSEF    32.7680787311  TOTDOSEFX   32.7680787311

 <CHRDNS>:  TOTNOS       8.9999952462  DQ          -0.0000047538
 <CHRDNS>:  TOTDOS      32.7680787311  TOTDOSX     32.7680787311


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000475 els.
 E_F CORRECTION      0.00000015
 NEW FERMI ENERGY    0.69817290


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9181   2.9787    0.0002  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0042  -0.0001   0.00020 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0044  -0.0001   0.00020 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.06
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0006   0.00006  0.00001     0.00 cor    0.06
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8213   4.9964   -0.0031  -0.0006   0.00006  0.00001    -0.05 v+c    0.01
 E_band         2.85270110 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.08
  p    2.5783   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0012  -0.0009  -0.00023  0.00001     0.01 cor    0.08
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7526   6.0763    0.0011  -0.0009  -0.00023  0.00001    -0.06 v+c    0.02
 E_band         3.49324403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0021  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0021  -0.0001  -0.00008  0.00000    -0.01 v+c   -0.00
 E_band         2.17286624 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0034   0.0002  -0.00007 -0.00000    -0.00 cor   -0.02
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0035   0.0002  -0.00007 -0.00000     0.01 v+c   -0.01
 E_band         2.81791179 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.19
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0009   0.0018   0.00071 -0.00002    -0.02 cor   -0.19
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0009   0.0019   0.00071 -0.00002     0.10 v+c   -0.10
 E_band         3.46723452 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7681   9.0000             0.0001           -0.00000
 E_band         4.88933202 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656821585464     
 <SCF>:   QEL    21.902800275619370     
 <SCF>:   QEL    22.996358531111557     
 <SCF>:   QEL    24.076337445308525     
 <SCF>:   QEL    13.003441543514171     
 <SCF>:   QEL    21.926225629433628     
 <SCF>:   QEL    23.018115718986493     
 <SCF>:   QEL    24.098704680688876     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943408

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  6.4828D-06     B =  2.5312D-07
     rms-error for type  2:  V =  3.4309D-06     B =  5.0608D-07
     rms-error for type  3:  V =  1.9259D-06     B =  2.0293D-05
     rms-error for type  4:  V =  7.4393D-06     B =  5.5154D-06
     rms-error for type  5:  V =  1.2297D-05     B =  2.0426D-06
     rms-error for type  6:  V =  1.8847D-06     B =  4.8818D-06
     rms-error for type  7:  V =  1.8995D-06     B =  4.1812D-06
     rms-error for type  8:  V =  5.0883D-06     B =  1.1320D-05
     iter.  89     average:  V =  1.2297D-05     B =  2.0293D-05

     execution time for last iteration        11.045 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  89 ERR 0.123E-04 0.203E-04 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943408    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391693     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629382     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140404     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696207
          Ti     2  22   2  p  3/2     -31.273209     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037229     2     2    core     -
          V      3  23   2  s  1/2     -42.992685     2     4    core     -
          V      3  23   2  p  1/2     -36.117027
          V      3  23   2  p  3/2     -35.596735     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207870     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052972     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741214
          Cr     4  24   2  p  3/2     -40.107620     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404689     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642710     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154897     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710572
          Ti     6  22   2  p  3/2     -31.287580     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387491     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050088     2     2    core     -
          V      7  23   2  s  1/2     -43.005894     2     4    core     -
          V      7  23   2  p  1/2     -36.130191
          V      7  23   2  p  3/2     -35.609901     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216338     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060962     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749240
          Cr     8  24   2  p  3/2     -40.115642     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499268     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169350      -345272.339    -0.997
   1   1s1/2  1/2  -1   1    -109.39169331       345272.339     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390498       -23340.200    -1.000
   1   2s1/2  1/2  -1   2      -6.75390476        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470014        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470005        -1181.547    -0.333
   1   2p1/2 -1/2   1   6      -3.99702956        -6006.425     0.333
   1   2p3/2  1/2  -2   2      -3.96469997         1181.532     0.333
   1   2p1/2  1/2   1   2      -3.99702964         6006.441    -0.333
   1   2p3/2  3/2  -2   2      -3.96469988         3544.619     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    -355.62938237     -1761355.122    -0.992
   2   1s1/2  1/2  -1   1    -355.62938234      1761355.122     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040432      -154129.590    -0.999
   2   2s1/2  1/2  -1   2     -38.14040317       154129.596     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320976       -25846.333    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320945        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69620729       -45067.848     0.332
   2   2p3/2  1/2  -2   2     -31.27320914         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69620759        45067.878    -0.332
   2   2p3/2  3/2  -2   1     -31.27320883        25846.334     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650354       -21229.495    -1.000
   2   3s1/2  1/2  -1   2      -3.37650027        21229.493     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64411026        -2968.292    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410920         -989.486    -0.333
   2   3p1/2 -1/2   1   5      -1.69224426        -5190.341     0.333
   2   3p3/2  1/2  -2   2      -1.64410813          989.375     0.333
   2   3p1/2  1/2   1   2      -1.69224533         5190.452    -0.333
   2   3p3/2  3/2  -2   2      -1.64410707         2968.291     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    -392.03722946     -2023733.392    -0.991
   3   1s1/2  1/2  -1   1    -392.03722941      2023733.394     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269244      -180157.924    -0.998
   3   2s1/2  1/2  -1   2     -42.99267671       180158.011     0.998
                                                      0.087    -0.000

   3   2p3/2 -3/2  -2   9     -35.59674139       -30276.072    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673726       -10092.227    -0.333
   3   2p1/2 -1/2   1   5     -36.11702498       -53013.249     0.332
   3   2p3/2  1/2  -2   2     -35.59673314        10091.825     0.333
   3   2p1/2  1/2   1   2     -36.11702902        53013.637    -0.332
   3   2p3/2  3/2  -2   2     -35.59672902        30276.086     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93873296       -25393.677    -1.000
   3   3s1/2  1/2  -1   3      -3.93869213        25393.649     1.000
                                                     -0.028     0.000

   3   3p3/2 -3/2  -2  14      -2.02086758        -3600.613    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085427        -1200.861    -0.333
   3   3p1/2 -1/2   1   5      -2.08229922        -6323.805     0.332
   3   3p3/2  1/2  -2   3      -2.02084096         1199.547     0.334
   3   3p1/2  1/2   1   3      -2.08231257         6325.126    -0.334
   3   3p3/2  3/2  -2   3      -2.02082766         3600.606     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000011

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20787049     -2312160.146    -0.990
   4   1s1/2  1/2  -1   1    -430.20787028      2312160.150     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298510      -209109.347    -0.998
   4   2s1/2  1/2  -1   2     -48.05295986       209109.487     0.998
                                                      0.140    -0.000

   4   2p3/2 -3/2  -2   9     -40.10763004       -35186.594    -0.998
   4   2p3/2 -1/2  -2   3     -40.10762344       -11729.176    -0.333
   4   2p1/2 -1/2   1   5     -40.74121119       -61882.932     0.332
   4   2p3/2  1/2  -2   2     -40.10761684        11728.561     0.333
   4   2p1/2  1/2   1   2     -40.74121765        61883.522    -0.332
   4   2p3/2  3/2  -2   2     -40.10761024        35186.618     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226006       -29942.523    -1.000
   4   3s1/2  1/2  -1   3      -4.49220076        29942.463     1.000
                                                     -0.061     0.000

   4   3p3/2 -3/2  -2  14      -2.38511684        -4285.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509761        -1429.280    -0.333
   4   3p1/2 -1/2   1   5      -2.46180228        -7562.605     0.332
   4   3p3/2  1/2  -2   3      -2.38507840         1427.468     0.334
   4   3p1/2  1/2   1   3      -2.46182159         7564.430    -0.334
   4   3p3/2  3/2  -2   3      -2.38505919         4285.111     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.084
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468881      -345274.321    -0.997
   5   1s1/2  1/2  -1   1    -109.40468888       345274.321     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353089       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353093        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442189        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442191        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676821        -6009.289     0.333
   5   2p3/2  1/2  -2   2      -3.97442192         1182.108     0.333
   5   2p1/2  1/2   1   2      -4.00676820         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442193         3546.322     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    -355.64270992     -1761354.176    -0.992
   6   1s1/2  1/2  -1   1    -355.64270981      1761354.176     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489702      -154129.004    -0.999
   6   2s1/2  1/2  -1   2     -38.15489636       154129.007     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758073       -25846.027    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758054        -8615.352    -0.333
   6   2p1/2 -1/2   1   5     -31.71057237       -45067.307     0.332
   6   2p3/2  1/2  -2   2     -31.28758035         8615.333     0.333
   6   2p1/2  1/2   1   2     -31.71057256        45067.326    -0.332
   6   2p3/2  3/2  -2   1     -31.28758016        25846.027     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749254       -21248.818    -1.000
   6   3s1/2  1/2  -1   2      -3.38749045        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409985        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409913         -990.950    -0.333
   6   3p1/2 -1/2   1   5      -1.70232509        -5197.938     0.333
   6   3p3/2  1/2  -2   2      -1.65409840          990.875     0.333
   6   3p1/2  1/2   1   2      -1.70232581         5198.013    -0.333
   6   3p3/2  3/2  -2   2      -1.65409768         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008818     -2023733.528    -0.991
   7   1s1/2  1/2  -1   1    -392.05008810      2023733.527     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589097      -180158.051    -0.998
   7   2s1/2  1/2  -1   2     -43.00589688       180158.018     0.998
                                                     -0.033     0.000

   7   2p3/2 -3/2  -2   9     -35.60989856       -30276.007    -0.998
   7   2p3/2 -1/2  -2   3     -35.60990009       -10091.926    -0.333
   7   2p1/2 -1/2   1   5     -36.13019171       -53013.375     0.332
   7   2p3/2  1/2  -2   2     -35.60990163        10092.076     0.333
   7   2p1/2  1/2   1   2     -36.13019021        53013.231    -0.332
   7   2p3/2  3/2  -2   2     -35.60990317        30276.001     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958406       -25408.373    -1.000
   7   3s1/2  1/2  -1   3      -3.94959929        25408.385     1.000
                                                      0.011    -0.000

   7   3p3/2 -3/2  -2  14      -2.03101987        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102481        -1201.151    -0.333
   7   3p1/2 -1/2   1   5      -2.09256128        -6330.793     0.333
   7   3p3/2  1/2  -2   3      -2.03102975         1201.639     0.333
   7   3p1/2  1/2   1   3      -2.09255632         6330.302    -0.333
   7   3p3/2  3/2  -2   3      -2.03103469         3604.187     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.022
                                      (S)            -0.022
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21633830     -2312161.630    -0.990
   8   1s1/2  1/2  -1   1    -430.21633857      2312161.620     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.06093296      -209110.264    -0.998
   8   2s1/2  1/2  -1   2     -48.06099062       209109.943     0.998
                                                     -0.321     0.000

   8   2p3/2 -3/2  -2   9     -40.11561987       -35186.801    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563492       -11728.224    -0.333
   8   2p1/2 -1/2   1   5     -40.74924759       -61884.196     0.332
   8   2p3/2  1/2  -2   3     -40.11564997        11729.626     0.333
   8   2p1/2  1/2   1   2     -40.74923287        61882.849    -0.332
   8   2p3/2  3/2  -2   2     -40.11566503        35186.747     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49919990       -29950.284    -1.000
   8   3s1/2  1/2  -1   3      -4.49933515        29950.424     1.000
                                                      0.139    -0.000

   8   3p3/2 -3/2  -2  14      -2.39166411        -4287.188    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170787        -1427.008    -0.335
   8   3p1/2 -1/2   1   5      -2.46852112        -7569.119     0.335
   8   3p3/2  1/2  -2   3      -2.39175168         1431.138     0.332
   8   3p1/2  1/2   1   3      -2.46847711         7564.957    -0.331
   8   3p3/2  3/2  -2   3      -2.39179554         4287.219     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.190
                                      (S)            -0.191
  *********************************************************


          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       -0.0318125414
                  INT       -0.0318125414     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010558
                  INT       -0.0000010558     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000219
                  INT        0.0000000219     RAT   1.0000000013
 IT   2  charge   DNS       -0.0337274305
                  INT       -0.0337274305     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002525
                  INT       -0.0000002525     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000007621
                  INT       -0.0000007621     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538615
                  INT       -0.0106538615     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000264879
                  INT       -0.0000264879     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000006840
                  INT        0.0000006840     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988653
                  INT        0.0087988653     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000345545
                  INT       -0.0000345545     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001961
                  INT        0.0000001961     RAT   1.0000000004
 IT   5  charge   DNS       -0.0323657158
                  INT       -0.0323657158     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000008404
                  INT       -0.0000008404     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000155
                  INT       -0.0000000155     RAT   0.9999999986
 IT   6  charge   DNS       -0.0455638842
                  INT       -0.0455638842     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000064231
                  INT       -0.0000064231     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002292
                  INT        0.0000002292     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388597
                  INT       -0.0332388597     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046528
                  INT        0.0000046528     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005640
                  INT       -0.0000005640     RAT   0.9999999999
 IT   8  charge   DNS       -0.0135159185
                  INT       -0.0135159185     RAT   1.0000000000
 IT   8  spin     DNS        0.0000499458
                  INT        0.0000499458     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000017310
                  INT       -0.0000017310     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997112
 <SCF>:     TOTDOSEF    32.7680328609  TOTDOSEFX   32.7680328609

 <CHRDNS>:  TOTNOS       8.9999997112  DQ          -0.0000002888
 <CHRDNS>:  TOTDOS      32.7680328609  TOTDOSX     32.7680328609


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000029 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69817291


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0042  -0.0001   0.00020 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0044  -0.0001   0.00020 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.06
  p    2.6291   0.7385   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0005   0.00007  0.00001     0.00 cor    0.06
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0030  -0.0006   0.00007  0.00001    -0.05 v+c    0.01
 E_band         2.85270119 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.08
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0013  -0.0009  -0.00023  0.00001     0.01 cor    0.08
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0012  -0.0009  -0.00023  0.00001    -0.06 v+c    0.02
 E_band         3.49324413 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273625 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0020  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0021  -0.0001  -0.00008  0.00000    -0.01 v+c   -0.00
 E_band         2.17286628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0034   0.0002  -0.00007 -0.00000    -0.00 cor   -0.02
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0034   0.0002  -0.00007 -0.00000     0.01 v+c   -0.01
 E_band         2.81791174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.19
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0009   0.0018   0.00071 -0.00002    -0.02 cor   -0.19
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0009   0.0019   0.00071 -0.00002     0.09 v+c   -0.10
 E_band         3.46723457 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933208 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656750016128     
 <SCF>:   QEL    21.902800315671747     
 <SCF>:   QEL    22.996358623277310     
 <SCF>:   QEL    24.076337591069326     
 <SCF>:   QEL    13.003441374012821     
 <SCF>:   QEL    21.926225659328122     
 <SCF>:   QEL    23.018115575629846     
 <SCF>:   QEL    24.098704737953017     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  5.5423D-06     B =  3.1127D-07
     rms-error for type  2:  V =  3.4651D-06     B =  6.2383D-07
     rms-error for type  3:  V =  1.5071D-06     B =  1.9099D-05
     rms-error for type  4:  V =  5.9027D-06     B =  5.1492D-06
     rms-error for type  5:  V =  1.0456D-05     B =  1.9838D-06
     rms-error for type  6:  V =  1.5338D-06     B =  5.1716D-06
     rms-error for type  7:  V =  3.0225D-06     B =  3.7475D-06
     rms-error for type  8:  V =  3.9408D-06     B =  1.1390D-05
     iter.  90     average:  V =  1.0456D-05     B =  1.9099D-05

     execution time for last iteration        11.046 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  90 ERR 0.105E-04 0.191E-04 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391693     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997029
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629381     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140403     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696207
          Ti     2  22   2  p  3/2     -31.273209     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037228     2     2    core     -
          V      3  23   2  s  1/2     -42.992684     2     4    core     -
          V      3  23   2  p  1/2     -36.117026
          V      3  23   2  p  3/2     -35.596735     6    10    core     -
          V      3  23   3  s  1/2      -3.938712     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207868     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052971     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741213
          Cr     4  24   2  p  3/2     -40.107619     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404688     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642709     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154896     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710572
          Ti     6  22   2  p  3/2     -31.287580     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387491     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050087     2     2    core     -
          V      7  23   2  s  1/2     -43.005893     2     4    core     -
          V      7  23   2  p  1/2     -36.130190
          V      7  23   2  p  3/2     -35.609900     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216337     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060961     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749239
          Cr     8  24   2  p  3/2     -40.115641     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169305      -345272.339    -0.997
   1   1s1/2  1/2  -1   1    -109.39169288       345272.339     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390477       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390457        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96469992        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469984        -1181.547    -0.333
   1   2p1/2 -1/2   1   6      -3.99702935        -6006.426     0.333
   1   2p3/2  1/2  -2   2      -3.96469976         1181.533     0.333
   1   2p1/2  1/2   1   2      -3.99702943         6006.440    -0.333
   1   2p3/2  3/2  -2   2      -3.96469968         3544.619     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    -355.62938118     -1761355.121    -0.992
   2   1s1/2  1/2  -1   1    -355.62938114      1761355.121     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040377      -154129.589    -0.999
   2   2s1/2  1/2  -1   2     -38.14040259       154129.595     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320914       -25846.332    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320882        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69620665       -45067.847     0.332
   2   2p3/2  1/2  -2   2     -31.27320851         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69620695        45067.878    -0.332
   2   2p3/2  3/2  -2   2     -31.27320819        25846.333     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650348       -21229.494    -1.000
   2   3s1/2  1/2  -1   2      -3.37650011        21229.493     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411021        -2968.292    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410911         -989.488    -0.333
   2   3p1/2 -1/2   1   5      -1.69224414        -5190.339     0.333
   2   3p3/2  1/2  -2   2      -1.64410801          989.373     0.333
   2   3p1/2  1/2   1   2      -1.69224524         5190.454    -0.333
   2   3p3/2  3/2  -2   2      -1.64410691         2968.291     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    -392.03722828     -2023733.391    -0.991
   3   1s1/2  1/2  -1   1    -392.03722822      2023733.393     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269066      -180157.930    -0.998
   3   2s1/2  1/2  -1   2     -42.99267739       180158.003     0.998
                                                      0.073    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673980       -30276.073    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673632       -10092.196    -0.333
   3   2p1/2 -1/2   1   5     -36.11702467       -53013.279     0.332
   3   2p3/2  1/2  -2   7     -35.59673284        10091.857     0.333
   3   2p1/2  1/2   1   2     -36.11702808        53013.606    -0.332
   3   2p3/2  3/2  -2   2     -35.59672936        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872967       -25393.674    -1.000
   3   3s1/2  1/2  -1   3      -3.93869521        25393.651     1.000
                                                     -0.023     0.000

   3   3p3/2 -3/2  -2  14      -2.02086438        -3600.612    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085314        -1200.758    -0.333
   3   3p1/2 -1/2   1   5      -2.08230016        -6323.908     0.333
   3   3p3/2  1/2  -2   3      -2.02084190         1199.649     0.334
   3   3p1/2  1/2   1   3      -2.08231143         6325.023    -0.334
   3   3p3/2  3/2  -2   3      -2.02083068         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000010

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20786835     -2312160.144    -0.990
   4   1s1/2  1/2  -1   1    -430.20786814      2312160.148     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298455      -209109.342    -0.998
   4   2s1/2  1/2  -1   2     -48.05295823       209109.488     0.998
                                                      0.146    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762925       -35186.593    -0.998
   4   2p3/2 -1/2  -2   3     -40.10762237       -11729.189    -0.333
   4   2p1/2 -1/2   1   5     -40.74120983       -61882.918     0.332
   4   2p3/2  1/2  -2   2     -40.10761549        11728.548     0.333
   4   2p1/2  1/2   1   2     -40.74121656        61883.534    -0.332
   4   2p3/2  3/2  -2   2     -40.10760860        35186.618     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226117       -29942.524    -1.000
   4   3s1/2  1/2  -1   3      -4.49219935        29942.460     1.000
                                                     -0.064     0.000

   4   3p3/2 -3/2  -2  14      -2.38511793        -4285.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509789        -1429.318    -0.333
   4   3p1/2 -1/2   1   5      -2.46180174        -7562.566     0.332
   4   3p3/2  1/2  -2   3      -2.38507786         1427.430     0.334
   4   3p1/2  1/2   1   3      -2.46182186         7564.468    -0.334
   4   3p3/2  3/2  -2   3      -2.38505784         4285.111     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.087
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468837      -345274.321    -0.997
   5   1s1/2  1/2  -1   1    -109.40468844       345274.321     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353056       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353062        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442157        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442159        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676789        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442160         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676788         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442162         3546.322     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    -355.64270913     -1761354.175    -0.992
   6   1s1/2  1/2  -1   1    -355.64270903      1761354.176     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489668      -154129.003    -0.999
   6   2s1/2  1/2  -1   2     -38.15489595       154129.006     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758033       -25846.027    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758013        -8615.353    -0.333
   6   2p1/2 -1/2   1   5     -31.71057194       -45067.306     0.332
   6   2p3/2  1/2  -2   2     -31.28757992         8615.332     0.333
   6   2p1/2  1/2   1   2     -31.71057214        45067.326    -0.332
   6   2p3/2  3/2  -2   1     -31.28757972        25846.027     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749254       -21248.818    -1.000
   6   3s1/2  1/2  -1   2      -3.38749026        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409985        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409907         -990.953    -0.333
   6   3p1/2 -1/2   1   5      -1.70232496        -5197.935     0.333
   6   3p3/2  1/2  -2   2      -1.65409828          990.871     0.333
   6   3p1/2  1/2   1   2      -1.70232575         5198.016    -0.333
   6   3p3/2  3/2  -2   2      -1.65409750         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008724     -2023733.527    -0.991
   7   1s1/2  1/2  -1   1    -392.05008717      2023733.527     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589091      -180158.047    -0.998
   7   2s1/2  1/2  -1   2     -43.00589602       180158.019     0.998
                                                     -0.029     0.000

   7   2p3/2 -3/2  -2   9     -35.60989836       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989969       -10091.936    -0.333
   7   2p1/2 -1/2   1   5     -36.13019109       -53013.365     0.332
   7   2p3/2  1/2  -2   6     -35.60990101        10092.066     0.333
   7   2p1/2  1/2   1   2     -36.13018980        53013.240    -0.332
   7   2p3/2  3/2  -2   2     -35.60990234        30276.001     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958503       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959817        25408.383     1.000
                                                      0.010    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102081        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102507        -1201.185    -0.333
   7   3p1/2 -1/2   1   5      -2.09256087        -6330.760     0.333
   7   3p3/2  1/2  -2   3      -2.03102934         1201.606     0.333
   7   3p1/2  1/2   1   3      -2.09255659         6330.336    -0.333
   7   3p3/2  3/2  -2   3      -2.03103360         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.019
                                      (S)            -0.019
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21633653     -2312161.628    -0.990
   8   1s1/2  1/2  -1   1    -430.21633679      2312161.619     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.06093295      -209110.257    -0.998
   8   2s1/2  1/2  -1   2     -48.06098890       209109.945     0.998
                                                     -0.312     0.000

   8   2p3/2 -3/2  -2   9     -40.11561957       -35186.800    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563417       -11728.244    -0.333
   8   2p1/2 -1/2   1   5     -40.74924640       -61884.175     0.332
   8   2p3/2  1/2  -2   3     -40.11564878        11729.605     0.333
   8   2p1/2  1/2   1   2     -40.74923211        61882.868    -0.332
   8   2p3/2  3/2  -2   2     -40.11566339        35186.747     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49920178       -29950.286    -1.000
   8   3s1/2  1/2  -1   3      -4.49933307        29950.421     1.000
                                                      0.135    -0.000

   8   3p3/2 -3/2  -2  14      -2.39166594        -4287.188    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170842        -1427.068    -0.335
   8   3p1/2 -1/2   1   5      -2.46852039        -7569.058     0.334
   8   3p3/2  1/2  -2   3      -2.39175095         1431.077     0.332
   8   3p1/2  1/2   1   3      -2.46847766         7565.017    -0.332
   8   3p3/2  3/2  -2   3      -2.39179353         4287.218     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.185
                                      (S)            -0.186
  *********************************************************


          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       -0.0318125379
                  INT       -0.0318125379     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009789
                  INT       -0.0000009789     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000207
                  INT        0.0000000207     RAT   0.9999999984
 IT   2  charge   DNS       -0.0337274521
                  INT       -0.0337274521     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000005057
                  INT       -0.0000005057     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000007145
                  INT       -0.0000007145     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538832
                  INT       -0.0106538832     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000245535
                  INT       -0.0000245535     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000006159
                  INT        0.0000006159     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988587
                  INT        0.0087988587     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000339834
                  INT       -0.0000339834     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001665
                  INT        0.0000001665     RAT   0.9999999998
 IT   5  charge   DNS       -0.0323657129
                  INT       -0.0323657129     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000007958
                  INT       -0.0000007958     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000117
                  INT       -0.0000000117     RAT   0.9999999981
 IT   6  charge   DNS       -0.0455638921
                  INT       -0.0455638921     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000059395
                  INT       -0.0000059395     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002217
                  INT        0.0000002217     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388512
                  INT       -0.0332388512     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045601
                  INT        0.0000045601     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005347
                  INT       -0.0000005347     RAT   1.0000000001
 IT   8  charge   DNS       -0.0135158986
                  INT       -0.0135158986     RAT   1.0000000000
 IT   8  spin     DNS        0.0000487909
                  INT        0.0000487909     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000016824
                  INT       -0.0000016824     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988431
 <SCF>:     TOTDOSEF    32.7680361387  TOTDOSEFX   32.7680361387

 <CHRDNS>:  TOTNOS       8.9999988431  DQ          -0.0000011569
 <CHRDNS>:  TOTDOS      32.7680361387  TOTDOSX     32.7680361387


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000116 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69817294


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0040  -0.0001   0.00019 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0042  -0.0001   0.00019 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.05
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0005   0.00008  0.00001     0.00 cor    0.05
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8213   4.9964   -0.0030  -0.0005   0.00008  0.00001    -0.05 v+c    0.01
 E_band         2.85270117 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0015  -0.0009  -0.00024  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0014  -0.0009  -0.00024  0.00001    -0.06 v+c    0.02
 E_band         3.49324432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.27273619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0020  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0020  -0.0001  -0.00008  0.00000    -0.01 v+c   -0.00
 E_band         2.17286628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0032   0.0002  -0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0033   0.0002  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791208 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.19
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0007   0.0018   0.00068 -0.00002    -0.02 cor   -0.18
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0008   0.0018   0.00069 -0.00002     0.09 v+c   -0.09
 E_band         3.46723509 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933236 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656508691799     
 <SCF>:   QEL    21.902800235757002     
 <SCF>:   QEL    22.996358339909410     
 <SCF>:   QEL    24.076337816238215     
 <SCF>:   QEL    13.003440671669393     
 <SCF>:   QEL    21.926225449050616     
 <SCF>:   QEL    23.018115959207876     
 <SCF>:   QEL    24.098705473563491     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09871   0.09871   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  5.0731D-06     B =  6.0563D-07
     rms-error for type  2:  V =  3.5667D-06     B =  1.7184D-06
     rms-error for type  3:  V =  3.7986D-06     B =  1.3545D-05
     rms-error for type  4:  V =  2.3440D-06     B =  3.4130D-06
     rms-error for type  5:  V =  5.3611D-06     B =  1.7118D-06
     rms-error for type  6:  V =  4.7959D-06     B =  6.4521D-06
     rms-error for type  7:  V =  1.7608D-06     B =  2.0086D-06
     rms-error for type  8:  V =  5.7524D-06     B =  1.1683D-05
     iter.  91     average:  V =  5.7524D-06     B =  1.3545D-05

     execution time for last iteration        11.038 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  91 ERR 0.575E-05 0.135E-04 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391693     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997029
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629382     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140403     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696207
          Ti     2  22   2  p  3/2     -31.273209     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037229     2     2    core     -
          V      3  23   2  s  1/2     -42.992684     2     4    core     -
          V      3  23   2  p  1/2     -36.117027
          V      3  23   2  p  3/2     -35.596735     6    10    core     -
          V      3  23   3  s  1/2      -3.938712     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207869     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052972     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741213
          Cr     4  24   2  p  3/2     -40.107619     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404688     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642709     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154896     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710572
          Ti     6  22   2  p  3/2     -31.287580     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387491     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050088     2     2    core     -
          V      7  23   2  s  1/2     -43.005894     2     4    core     -
          V      7  23   2  p  1/2     -36.130191
          V      7  23   2  p  3/2     -35.609900     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216337     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060961     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749240
          Cr     8  24   2  p  3/2     -40.115642     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169294      -345272.339    -0.997
   1   1s1/2  1/2  -1   1    -109.39169277       345272.339     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390472       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390453        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96469987        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469979        -1181.547    -0.333
   1   2p1/2 -1/2   1   6      -3.99702931        -6006.426     0.333
   1   2p3/2  1/2  -2   2      -3.96469972         1181.533     0.333
   1   2p1/2  1/2   1   2      -3.99702938         6006.440    -0.333
   1   2p3/2  3/2  -2   2      -3.96469964         3544.619     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    -355.62938155     -1761355.121    -0.992
   2   1s1/2  1/2  -1   1    -355.62938151      1761355.121     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040390      -154129.589    -0.999
   2   2s1/2  1/2  -1   2     -38.14040271       154129.595     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320929       -25846.332    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320898        -8615.461    -0.333
   2   2p1/2 -1/2   1   5     -31.69620680       -45067.847     0.332
   2   2p3/2  1/2  -2   2     -31.27320866         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69620711        45067.879    -0.332
   2   2p3/2  3/2  -2   2     -31.27320834        25846.333     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650350       -21229.494    -1.000
   2   3s1/2  1/2  -1   2      -3.37650011        21229.493     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411024        -2968.292    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410913         -989.488    -0.333
   2   3p1/2 -1/2   1   5      -1.69224415        -5190.339     0.333
   2   3p3/2  1/2  -2   2      -1.64410803          989.373     0.333
   2   3p1/2  1/2   1   2      -1.69224526         5190.455    -0.333
   2   3p3/2  3/2  -2   2      -1.64410692         2968.291     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    -392.03722870     -2023733.391    -0.991
   3   1s1/2  1/2  -1   1    -392.03722864      2023733.393     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269039      -180157.933    -0.998
   3   2s1/2  1/2  -1   2     -42.99267797       180158.001     0.998
                                                      0.068    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673966       -30276.073    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673640       -10092.185    -0.333
   3   2p1/2 -1/2   1   5     -36.11702497       -53013.290     0.332
   3   2p3/2  1/2  -2   7     -35.59673314        10091.867     0.333
   3   2p1/2  1/2   1   2     -36.11702816        53013.596    -0.332
   3   2p3/2  3/2  -2   2     -35.59672988        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872859       -25393.673    -1.000
   3   3s1/2  1/2  -1   3      -3.93869635        25393.652     1.000
                                                     -0.022     0.000

   3   3p3/2 -3/2  -2  14      -2.02086332        -3600.612    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085281        -1200.723    -0.333
   3   3p1/2 -1/2   1   5      -2.08230055        -6323.943     0.333
   3   3p3/2  1/2  -2   3      -2.02084229         1199.684     0.334
   3   3p1/2  1/2   1   3      -2.08231110         6324.987    -0.333
   3   3p3/2  3/2  -2   3      -2.02083178         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20786905     -2312160.145    -0.990
   4   1s1/2  1/2  -1   1    -430.20786884      2312160.149     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298498      -209109.341    -0.998
   4   2s1/2  1/2  -1   2     -48.05295827       209109.490     0.998
                                                      0.148    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762969       -35186.593    -0.998
   4   2p3/2 -1/2  -2   3     -40.10762271       -11729.194    -0.333
   4   2p1/2 -1/2   1   5     -40.74121007       -61882.914     0.332
   4   2p3/2  1/2  -2   2     -40.10761572        11728.544     0.333
   4   2p1/2  1/2   1   2     -40.74121690        61883.539    -0.332
   4   2p3/2  3/2  -2   2     -40.10760874        35186.618     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226163       -29942.524    -1.000
   4   3s1/2  1/2  -1   3      -4.49219894        29942.459     1.000
                                                     -0.065     0.000

   4   3p3/2 -3/2  -2  14      -2.38511837        -4285.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509805        -1429.331    -0.332
   4   3p1/2 -1/2   1   5      -2.46180162        -7562.552     0.332
   4   3p3/2  1/2  -2   3      -2.38507774         1427.416     0.334
   4   3p1/2  1/2   1   3      -2.46182203         7564.482    -0.334
   4   3p3/2  3/2  -2   3      -2.38505744         4285.111     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468825      -345274.321    -0.997
   5   1s1/2  1/2  -1   1    -109.40468833       345274.321     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353053       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353059        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442154        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442156        -1182.105    -0.333
   5   2p1/2 -1/2   1   6      -4.00676787        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442158         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676785         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442160         3546.322     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    -355.64270944     -1761354.176    -0.992
   6   1s1/2  1/2  -1   1    -355.64270935      1761354.176     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489680      -154129.003    -0.999
   6   2s1/2  1/2  -1   2     -38.15489604       154129.007     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758047       -25846.027    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758026        -8615.353    -0.333
   6   2p1/2 -1/2   1   5     -31.71057206       -45067.305     0.332
   6   2p3/2  1/2  -2   2     -31.28758005         8615.331     0.333
   6   2p1/2  1/2   1   2     -31.71057227        45067.327    -0.332
   6   2p3/2  3/2  -2   1     -31.28757983        25846.027     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749262       -21248.818    -1.000
   6   3s1/2  1/2  -1   2      -3.38749024        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409992        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409911         -990.954    -0.333
   6   3p1/2 -1/2   1   5      -1.70232498        -5197.933     0.333
   6   3p3/2  1/2  -2   2      -1.65409830          990.870     0.333
   6   3p1/2  1/2   1   2      -1.70232579         5198.017    -0.333
   6   3p3/2  3/2  -2   2      -1.65409749         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008756     -2023733.527    -0.991
   7   1s1/2  1/2  -1   1    -392.05008749      2023733.527     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589114      -180158.047    -0.998
   7   2s1/2  1/2  -1   2     -43.00589597       180158.020     0.998
                                                     -0.027     0.000

   7   2p3/2 -3/2  -2   9     -35.60989858       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989984       -10091.940    -0.333
   7   2p1/2 -1/2   1   5     -36.13019118       -53013.361     0.332
   7   2p3/2  1/2  -2   6     -35.60990109        10092.062     0.333
   7   2p1/2  1/2   1   2     -36.13018995        53013.244    -0.332
   7   2p3/2  3/2  -2   2     -35.60990235        30276.001     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958539       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959781        25408.383     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102116        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102519        -1201.196    -0.333
   7   3p1/2 -1/2   1   5      -2.09256075        -6330.748     0.333
   7   3p3/2  1/2  -2   3      -2.03102922         1201.594     0.333
   7   3p1/2  1/2   1   3      -2.09255671         6330.348    -0.333
   7   3p3/2  3/2  -2   3      -2.03103325         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          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    -430.21633720     -2312161.629    -0.990
   8   1s1/2  1/2  -1   1    -430.21633746      2312161.620     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.06093345      -209110.256    -0.998
   8   2s1/2  1/2  -1   2     -48.06098882       209109.948     0.998
                                                     -0.308     0.000

   8   2p3/2 -3/2  -2   9     -40.11562006       -35186.800    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563451       -11728.252    -0.333
   8   2p1/2 -1/2   1   5     -40.74924659       -61884.169     0.332
   8   2p3/2  1/2  -2   3     -40.11564897        11729.598     0.333
   8   2p1/2  1/2   1   2     -40.74923245        61882.875    -0.332
   8   2p3/2  3/2  -2   2     -40.11566342        35186.748     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49920248       -29950.287    -1.000
   8   3s1/2  1/2  -1   3      -4.49933241        29950.420     1.000
                                                      0.133    -0.000

   8   3p3/2 -3/2  -2  14      -2.39166661        -4287.188    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170866        -1427.088    -0.335
   8   3p1/2 -1/2   1   5      -2.46852018        -7569.037     0.334
   8   3p3/2  1/2  -2   3      -2.39175075         1431.057     0.332
   8   3p1/2  1/2   1   3      -2.46847790         7565.038    -0.332
   8   3p3/2  3/2  -2   3      -2.39179289         4287.218     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.183
                                      (S)            -0.184
  *********************************************************


          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       -0.0318125419
                  INT       -0.0318125419     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009525
                  INT       -0.0000009525     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000203
                  INT        0.0000000203     RAT   1.0000000004
 IT   2  charge   DNS       -0.0337274160
                  INT       -0.0337274160     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000005963
                  INT       -0.0000005963     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006982
                  INT       -0.0000006982     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538560
                  INT       -0.0106538560     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000238878
                  INT       -0.0000238878     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005923
                  INT        0.0000005923     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988550
                  INT        0.0087988550     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000337884
                  INT       -0.0000337884     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001562
                  INT        0.0000001562     RAT   0.9999999996
 IT   5  charge   DNS       -0.0323657146
                  INT       -0.0323657146     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000007807
                  INT       -0.0000007807     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000104
                  INT       -0.0000000104     RAT   1.0000000022
 IT   6  charge   DNS       -0.0455638799
                  INT       -0.0455638799     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000057754
                  INT       -0.0000057754     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002193
                  INT        0.0000002193     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388591
                  INT       -0.0332388591     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045271
                  INT        0.0000045271     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005246
                  INT       -0.0000005246     RAT   0.9999999999
 IT   8  charge   DNS       -0.0135159159
                  INT       -0.0135159159     RAT   1.0000000000
 IT   8  spin     DNS        0.0000483984
                  INT        0.0000483984     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000016658
                  INT       -0.0000016658     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001584
 <SCF>:     TOTDOSEF    32.7680231900  TOTDOSEFX   32.7680231900

 <CHRDNS>:  TOTNOS       9.0000001584  DQ           0.0000001584
 <CHRDNS>:  TOTDOS      32.7680231900  TOTDOSX     32.7680231900


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000016 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69817294


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0040  -0.0001   0.00019 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0042  -0.0001   0.00019 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318480 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.05
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0004   0.00008  0.00001     0.00 cor    0.05
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0030  -0.0005   0.00008  0.00001    -0.04 v+c    0.00
 E_band         2.85270133 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0016  -0.0009  -0.00025  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0015  -0.0009  -0.00025  0.00001    -0.06 v+c    0.03
 E_band         3.49324435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0020  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0020  -0.0001  -0.00008  0.00000    -0.01 v+c   -0.00
 E_band         2.17286641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0032   0.0002  -0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0032   0.0002  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791187 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.18
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0007   0.0018   0.00068 -0.00002    -0.02 cor   -0.18
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0007   0.0018   0.00068 -0.00002     0.09 v+c   -0.09
 E_band         3.46723499 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933236 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656375900368     
 <SCF>:   QEL    21.902800311895447     
 <SCF>:   QEL    22.996358635033118     
 <SCF>:   QEL    24.076337904060399     
 <SCF>:   QEL    13.003440586211093     
 <SCF>:   QEL    21.926225689645861     
 <SCF>:   QEL    23.018115614520649     
 <SCF>:   QEL    24.098705342025191     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09871   0.09871   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  5.6254D-06     B =  7.4386D-07
     rms-error for type  2:  V =  3.4289D-06     B =  2.2228D-06
     rms-error for type  3:  V =  1.6683D-06     B =  1.1696D-05
     rms-error for type  4:  V =  2.2010D-06     B =  2.8995D-06
     rms-error for type  5:  V =  6.0036D-06     B =  1.6570D-06
     rms-error for type  6:  V =  2.0694D-06     B =  7.0309D-06
     rms-error for type  7:  V =  3.1560D-06     B =  1.7065D-06
     rms-error for type  8:  V =  4.9559D-06     B =  1.1890D-05
     iter.  92     average:  V =  6.0036D-06     B =  1.1890D-05

     execution time for last iteration        11.040 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  92 ERR 0.600E-05 0.119E-04 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391693     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997029
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629381     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140403     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696207
          Ti     2  22   2  p  3/2     -31.273209     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037228     2     2    core     -
          V      3  23   2  s  1/2     -42.992684     2     4    core     -
          V      3  23   2  p  1/2     -36.117026
          V      3  23   2  p  3/2     -35.596734     6    10    core     -
          V      3  23   3  s  1/2      -3.938712     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207868     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052971     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741213
          Cr     4  24   2  p  3/2     -40.107619     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404688     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642709     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154896     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710572
          Ti     6  22   2  p  3/2     -31.287580     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387491     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050087     2     2    core     -
          V      7  23   2  s  1/2     -43.005893     2     4    core     -
          V      7  23   2  p  1/2     -36.130190
          V      7  23   2  p  3/2     -35.609900     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216336     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060961     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749239
          Cr     8  24   2  p  3/2     -40.115641     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169302      -345272.339    -0.997
   1   1s1/2  1/2  -1   1    -109.39169286       345272.339     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390476       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390457        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96469991        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469983        -1181.547    -0.333
   1   2p1/2 -1/2   1   6      -3.99702934        -6006.426     0.333
   1   2p3/2  1/2  -2   2      -3.96469976         1181.533     0.333
   1   2p1/2  1/2   1   2      -3.99702942         6006.440    -0.333
   1   2p3/2  3/2  -2   2      -3.96469968         3544.619     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    -355.62938085     -1761355.121    -0.992
   2   1s1/2  1/2  -1   1    -355.62938081      1761355.121     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040369      -154129.588    -0.999
   2   2s1/2  1/2  -1   2     -38.14040250       154129.594     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320903       -25846.332    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320871        -8615.461    -0.333
   2   2p1/2 -1/2   1   5     -31.69620653       -45067.847     0.332
   2   2p3/2  1/2  -2   2     -31.27320839         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69620684        45067.878    -0.332
   2   2p3/2  3/2  -2   2     -31.27320808        25846.333     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650352       -21229.494    -1.000
   2   3s1/2  1/2  -1   2      -3.37650013        21229.493     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411026        -2968.292    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410915         -989.488    -0.333
   2   3p1/2 -1/2   1   5      -1.69224417        -5190.339     0.333
   2   3p3/2  1/2  -2   2      -1.64410804          989.373     0.333
   2   3p1/2  1/2   1   2      -1.69224528         5190.454    -0.333
   2   3p3/2  3/2  -2   2      -1.64410693         2968.291     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    -392.03722793     -2023733.391    -0.991
   3   1s1/2  1/2  -1   1    -392.03722787      2023733.392     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99269019      -180157.931    -0.998
   3   2s1/2  1/2  -1   2     -42.99267768       180158.000     0.998
                                                      0.069    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673939       -30276.073    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673611       -10092.186    -0.333
   3   2p1/2 -1/2   1   5     -36.11702465       -53013.288     0.332
   3   2p3/2  1/2  -2   7     -35.59673282        10091.866     0.333
   3   2p1/2  1/2   1   2     -36.11702786        53013.596    -0.332
   3   2p3/2  3/2  -2   2     -35.59672954        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872873       -25393.673    -1.000
   3   3s1/2  1/2  -1   3      -3.93869623        25393.651     1.000
                                                     -0.022     0.000

   3   3p3/2 -3/2  -2  14      -2.02086345        -3600.612    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085285        -1200.727    -0.333
   3   3p1/2 -1/2   1   5      -2.08230052        -6323.939     0.333
   3   3p3/2  1/2  -2   3      -2.02084226         1199.680     0.334
   3   3p1/2  1/2   1   3      -2.08231115         6324.991    -0.334
   3   3p3/2  3/2  -2   3      -2.02083167         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.049
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20786770     -2312160.143    -0.990
   4   1s1/2  1/2  -1   1    -430.20786749      2312160.148     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298450      -209109.340    -0.998
   4   2s1/2  1/2  -1   2     -48.05295786       209109.488     0.998
                                                      0.148    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762912       -35186.593    -0.998
   4   2p3/2 -1/2  -2   3     -40.10762216       -11729.193    -0.333
   4   2p1/2 -1/2   1   5     -40.74120953       -61882.914     0.332
   4   2p3/2  1/2  -2   2     -40.10761519        11728.544     0.333
   4   2p1/2  1/2   1   2     -40.74121634        61883.538    -0.332
   4   2p3/2  3/2  -2   2     -40.10760823        35186.618     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226156       -29942.524    -1.000
   4   3s1/2  1/2  -1   3      -4.49219901        29942.459     1.000
                                                     -0.065     0.000

   4   3p3/2 -3/2  -2  14      -2.38511830        -4285.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509803        -1429.329    -0.332
   4   3p1/2 -1/2   1   5      -2.46180165        -7562.554     0.332
   4   3p3/2  1/2  -2   3      -2.38507777         1427.418     0.334
   4   3p1/2  1/2   1   3      -2.46182200         7564.479    -0.334
   4   3p3/2  3/2  -2   3      -2.38505751         4285.111     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468843      -345274.321    -0.997
   5   1s1/2  1/2  -1   1    -109.40468851       345274.321     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353060       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353065        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442160        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442162        -1182.105    -0.333
   5   2p1/2 -1/2   1   6      -4.00676793        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442164         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676791         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442166         3546.322     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    -355.64270894     -1761354.175    -0.992
   6   1s1/2  1/2  -1   1    -355.64270884      1761354.176     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489667      -154129.002    -0.999
   6   2s1/2  1/2  -1   2     -38.15489594       154129.006     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28758030       -25846.027    -0.998
   6   2p3/2 -1/2  -2   3     -31.28758010        -8615.353    -0.333
   6   2p1/2 -1/2   1   5     -31.71057191       -45067.305     0.332
   6   2p3/2  1/2  -2   2     -31.28757989         8615.332     0.333
   6   2p1/2  1/2   1   2     -31.71057211        45067.326    -0.332
   6   2p3/2  3/2  -2   1     -31.28757968        25846.027     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749259       -21248.818    -1.000
   6   3s1/2  1/2  -1   2      -3.38749030        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409990        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409911         -990.953    -0.333
   6   3p1/2 -1/2   1   5      -1.70232501        -5197.935     0.333
   6   3p3/2  1/2  -2   2      -1.65409833          990.871     0.333
   6   3p1/2  1/2   1   2      -1.70232579         5198.016    -0.333
   6   3p3/2  3/2  -2   2      -1.65409754         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008696     -2023733.527    -0.991
   7   1s1/2  1/2  -1   1    -392.05008689      2023733.526     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589097      -180158.046    -0.998
   7   2s1/2  1/2  -1   2     -43.00589584       180158.019     0.998
                                                     -0.027     0.000

   7   2p3/2 -3/2  -2   9     -35.60989837       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989963       -10091.940    -0.333
   7   2p1/2 -1/2   1   5     -36.13019097       -53013.362     0.332
   7   2p3/2  1/2  -2   6     -35.60990089        10092.063     0.333
   7   2p1/2  1/2   1   2     -36.13018974        53013.243    -0.332
   7   2p3/2  3/2  -2   2     -35.60990216        30276.001     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958536       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959788        25408.383     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102113        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102519        -1201.194    -0.333
   7   3p1/2 -1/2   1   5      -2.09256079        -6330.750     0.333
   7   3p3/2  1/2  -2   3      -2.03102926         1201.596     0.333
   7   3p1/2  1/2   1   3      -2.09255671         6330.346    -0.333
   7   3p3/2  3/2  -2   3      -2.03103332         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          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    -430.21633594     -2312161.628    -0.990
   8   1s1/2  1/2  -1   1    -430.21633620      2312161.619     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.06093309      -209110.254    -0.998
   8   2s1/2  1/2  -1   2     -48.06098843       209109.946     0.998
                                                     -0.308     0.000

   8   2p3/2 -3/2  -2   9     -40.11561959       -35186.800    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563404       -11728.252    -0.333
   8   2p1/2 -1/2   1   5     -40.74924610       -61884.168     0.332
   8   2p3/2  1/2  -2   3     -40.11564849        11729.597     0.333
   8   2p1/2  1/2   1   2     -40.74923197        61882.875    -0.332
   8   2p3/2  3/2  -2   2     -40.11566293        35186.747     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49920252       -29950.286    -1.000
   8   3s1/2  1/2  -1   3      -4.49933237        29950.420     1.000
                                                      0.133    -0.000

   8   3p3/2 -3/2  -2  14      -2.39166665        -4287.188    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170867        -1427.090    -0.335
   8   3p1/2 -1/2   1   5      -2.46852017        -7569.036     0.334
   8   3p3/2  1/2  -2   3      -2.39175074         1431.055     0.332
   8   3p1/2  1/2   1   3      -2.46847791         7565.040    -0.332
   8   3p3/2  3/2  -2   3      -2.39179285         4287.218     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.183
                                      (S)            -0.184
  *********************************************************


          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       -0.0318125431
                  INT       -0.0318125431     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009538
                  INT       -0.0000009538     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000203
                  INT        0.0000000203     RAT   1.0000000015
 IT   2  charge   DNS       -0.0337274024
                  INT       -0.0337274024     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000005715
                  INT       -0.0000005715     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006989
                  INT       -0.0000006989     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538521
                  INT       -0.0106538521     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000239274
                  INT       -0.0000239274     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005947
                  INT        0.0000005947     RAT   0.9999999999
 IT   4  charge   DNS        0.0087988511
                  INT        0.0087988511     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000337680
                  INT       -0.0000337680     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001572
                  INT        0.0000001572     RAT   0.9999999998
 IT   5  charge   DNS       -0.0323657153
                  INT       -0.0323657153     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000007803
                  INT       -0.0000007803     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000105
                  INT       -0.0000000105     RAT   1.0000000022
 IT   6  charge   DNS       -0.0455638787
                  INT       -0.0455638787     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000057762
                  INT       -0.0000057762     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002191
                  INT        0.0000002191     RAT   0.9999999998
 IT   7  charge   DNS       -0.0332388568
                  INT       -0.0332388568     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045370
                  INT        0.0000045370     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005252
                  INT       -0.0000005252     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159193
                  INT       -0.0135159193     RAT   1.0000000000
 IT   8  spin     DNS        0.0000483629
                  INT        0.0000483629     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000016649
                  INT       -0.0000016649     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000006015
 <SCF>:     TOTDOSEF    32.7680200404  TOTDOSEFX   32.7680200404

 <CHRDNS>:  TOTNOS       9.0000006015  DQ           0.0000006015
 <CHRDNS>:  TOTDOS      32.7680200404  TOTDOSX     32.7680200404


 *******************************************************************************

 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    0.69817292


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28516628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7904   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0040  -0.0001   0.00019 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0042  -0.0001   0.00019 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.05
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0005   0.00008  0.00001     0.00 cor    0.05
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0030  -0.0005   0.00008  0.00001    -0.04 v+c    0.00
 E_band         2.85270122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0016  -0.0009  -0.00025  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0015  -0.0009  -0.00025  0.00001    -0.06 v+c    0.03
 E_band         3.49324424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0020  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0020  -0.0000  -0.00008  0.00000    -0.01 v+c   -0.00
 E_band         2.17286633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0032   0.0002  -0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0032   0.0002  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791187 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.18
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0007   0.0018   0.00068 -0.00002    -0.02 cor   -0.18
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0007   0.0018   0.00068 -0.00002     0.09 v+c   -0.09
 E_band         3.46723488 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933222 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656388513954     
 <SCF>:   QEL    21.902800390206394     
 <SCF>:   QEL    22.996358574728823     
 <SCF>:   QEL    24.076337854809196     
 <SCF>:   QEL    13.003440628458739     
 <SCF>:   QEL    21.926225652341170     
 <SCF>:   QEL    23.018115736065273     
 <SCF>:   QEL    24.098705270982830     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09871   0.09871   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  5.0665D-06     B =  6.6107D-07
     rms-error for type  2:  V =  2.2665D-06     B =  1.9913D-06
     rms-error for type  3:  V =  1.7504D-06     B =  1.1793D-05
     rms-error for type  4:  V =  2.1461D-06     B =  2.7889D-06
     rms-error for type  5:  V =  5.3308D-06     B =  1.6059D-06
     rms-error for type  6:  V =  2.1506D-06     B =  6.6250D-06
     rms-error for type  7:  V =  1.8600D-06     B =  1.6809D-06
     rms-error for type  8:  V =  3.8331D-06     B =  1.1640D-05
     iter.  93     average:  V =  5.3308D-06     B =  1.1793D-05

     execution time for last iteration        11.038 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  93 ERR 0.533E-05 0.118E-04 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391693     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997029
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629378     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140402     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696206
          Ti     2  22   2  p  3/2     -31.273207     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037225     2     2    core     -
          V      3  23   2  s  1/2     -42.992683     2     4    core     -
          V      3  23   2  p  1/2     -36.117025
          V      3  23   2  p  3/2     -35.596733     6    10    core     -
          V      3  23   3  s  1/2      -3.938712     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207863     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052969     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741211
          Cr     4  24   2  p  3/2     -40.107617     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404689     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642707     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154896     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387491     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050085     2     2    core     -
          V      7  23   2  s  1/2     -43.005893     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216332     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060959     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749237
          Cr     8  24   2  p  3/2     -40.115639     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169308      -345272.339    -0.997
   1   1s1/2  1/2  -1   1    -109.39169291       345272.339     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390481       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390462        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96469994        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469986        -1181.546    -0.333
   1   2p1/2 -1/2   1   6      -3.99702938        -6006.426     0.333
   1   2p3/2  1/2  -2   2      -3.96469979         1181.533     0.333
   1   2p1/2  1/2   1   2      -3.99702945         6006.440    -0.333
   1   2p3/2  3/2  -2   2      -3.96469971         3544.619     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    -355.62937825     -1761355.118    -0.992
   2   1s1/2  1/2  -1   1    -355.62937821      1761355.118     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040281      -154129.585    -0.999
   2   2s1/2  1/2  -1   2     -38.14040160       154129.591     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320796       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320764        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69620544       -45067.845     0.332
   2   2p3/2  1/2  -2   2     -31.27320732         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69620576        45067.877    -0.332
   2   2p3/2  3/2  -2   2     -31.27320699        25846.333     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650353       -21229.494    -1.000
   2   3s1/2  1/2  -1   2      -3.37650008        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411027        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410914         -989.489    -0.333
   2   3p1/2 -1/2   1   5      -1.69224414        -5190.338     0.333
   2   3p3/2  1/2  -2   2      -1.64410802          989.372     0.333
   2   3p1/2  1/2   1   2      -1.69224527         5190.455    -0.333
   2   3p3/2  3/2  -2   2      -1.64410689         2968.291     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    -392.03722520     -2023733.388    -0.991
   3   1s1/2  1/2  -1   1    -392.03722514      2023733.390     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268867      -180157.931    -0.998
   3   2s1/2  1/2  -1   2     -42.99267731       180157.994     0.998
                                                      0.063    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673779       -30276.073    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673481       -10092.171    -0.333
   3   2p1/2 -1/2   1   5     -36.11702364       -53013.301     0.332
   3   2p3/2  1/2  -2   7     -35.59673183        10091.881     0.333
   3   2p1/2  1/2   1   2     -36.11702656        53013.581    -0.332
   3   2p3/2  3/2  -2   2     -35.59672885        30276.083     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872722       -25393.672    -1.000
   3   3s1/2  1/2  -1   3      -3.93869773        25393.652     1.000
                                                     -0.020     0.000

   3   3p3/2 -3/2  -2  14      -2.02086198        -3600.612    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085236        -1200.678    -0.333
   3   3p1/2 -1/2   1   5      -2.08230100        -6323.988     0.333
   3   3p3/2  1/2  -2   3      -2.02084274         1199.728     0.334
   3   3p1/2  1/2   1   3      -2.08231064         6324.942    -0.333
   3   3p3/2  3/2  -2   3      -2.02083313         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.044
                                      (S)             0.044
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000008

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20786287     -2312160.139    -0.990
   4   1s1/2  1/2  -1   1    -430.20786265      2312160.143     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298297      -209109.333    -0.998
   4   2s1/2  1/2  -1   2     -48.05295589       209109.483     0.998
                                                      0.150    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762719       -35186.591    -0.998
   4   2p3/2 -1/2  -2   3     -40.10762012       -11729.198    -0.333
   4   2p1/2 -1/2   1   5     -40.74120735       -61882.907     0.332
   4   2p3/2  1/2  -2   2     -40.10761304        11728.539     0.333
   4   2p1/2  1/2   1   2     -40.74121427        61883.540    -0.332
   4   2p3/2  3/2  -2   2     -40.10760596        35186.617     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226200       -29942.523    -1.000
   4   3s1/2  1/2  -1   3      -4.49219844        29942.457     1.000
                                                     -0.066     0.000

   4   3p3/2 -3/2  -2  14      -2.38511874        -4285.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509814        -1429.344    -0.332
   4   3p1/2 -1/2   1   5      -2.46180142        -7562.538     0.332
   4   3p3/2  1/2  -2   3      -2.38507755         1427.403     0.334
   4   3p1/2  1/2   1   3      -2.46182211         7564.494    -0.334
   4   3p3/2  3/2  -2   3      -2.38505697         4285.110     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468876      -345274.322    -0.997
   5   1s1/2  1/2  -1   1    -109.40468884       345274.322     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353067       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353073        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442168        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442169        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676800        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442171         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676798         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442173         3546.322     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    -355.64270711     -1761354.173    -0.992
   6   1s1/2  1/2  -1   1    -355.64270702      1761354.174     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489613      -154129.000    -0.999
   6   2s1/2  1/2  -1   2     -38.15489545       154129.004     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757963       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757943        -8615.352    -0.333
   6   2p1/2 -1/2   1   5     -31.71057125       -45067.305     0.332
   6   2p3/2  1/2  -2   2     -31.28757924         8615.332     0.333
   6   2p1/2  1/2   1   2     -31.71057144        45067.324    -0.332
   6   2p3/2  3/2  -2   1     -31.28757905        25846.027     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749253       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749039        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409983        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409909         -990.950    -0.333
   6   3p1/2 -1/2   1   5      -1.70232504        -5197.937     0.333
   6   3p3/2  1/2  -2   2      -1.65409836          990.874     0.333
   6   3p1/2  1/2   1   2      -1.70232577         5198.013    -0.333
   6   3p3/2  3/2  -2   2      -1.65409762         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008475     -2023733.525    -0.991
   7   1s1/2  1/2  -1   1    -392.05008469      2023733.524     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589044      -180158.043    -0.998
   7   2s1/2  1/2  -1   2     -43.00589496       180158.018     0.998
                                                     -0.025     0.000

   7   2p3/2 -3/2  -2   9     -35.60989763       -30276.005    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989880       -10091.944    -0.333
   7   2p1/2 -1/2   1   5     -36.13019005       -53013.356     0.332
   7   2p3/2  1/2  -2   6     -35.60989998        10092.058     0.333
   7   2p1/2  1/2   1   2     -36.13018890        53013.246    -0.332
   7   2p3/2  3/2  -2   2     -35.60990115        30276.001     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958579       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959742        25408.382     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102155        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102532        -1201.209    -0.333
   7   3p1/2 -1/2   1   5      -2.09256062        -6330.735     0.333
   7   3p3/2  1/2  -2   3      -2.03102910         1201.581     0.333
   7   3p1/2  1/2   1   3      -2.09255684         6330.360    -0.333
   7   3p3/2  3/2  -2   3      -2.03103287         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21633150     -2312161.623    -0.990
   8   1s1/2  1/2  -1   1    -430.21633175      2312161.614     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.06093215      -209110.246    -0.998
   8   2s1/2  1/2  -1   2     -48.06098636       209109.944     0.998
                                                     -0.302     0.000

   8   2p3/2 -3/2  -2   9     -40.11561821       -35186.798    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563236       -11728.265    -0.333
   8   2p1/2 -1/2   1   5     -40.74924410       -61884.152     0.332
   8   2p3/2  1/2  -2   3     -40.11564651        11729.583     0.333
   8   2p1/2  1/2   1   2     -40.74923026        61882.886    -0.332
   8   2p3/2  3/2  -2   2     -40.11566067        35186.747     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49920380       -29950.286    -1.000
   8   3s1/2  1/2  -1   3      -4.49933100        29950.417     1.000
                                                      0.131    -0.000

   8   3p3/2 -3/2  -2  14      -2.39166790        -4287.188    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170906        -1427.130    -0.335
   8   3p1/2 -1/2   1   5      -2.46851969        -7568.995     0.334
   8   3p3/2  1/2  -2   3      -2.39175027         1431.015     0.332
   8   3p1/2  1/2   1   3      -2.46847829         7565.080    -0.332
   8   3p3/2  3/2  -2   3      -2.39179152         4287.218     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.179
                                      (S)            -0.180
  *********************************************************


          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       -0.0318125437
                  INT       -0.0318125437     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009124
                  INT       -0.0000009124     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000197
                  INT        0.0000000197     RAT   1.0000000022
 IT   2  charge   DNS       -0.0337273948
                  INT       -0.0337273948     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006416
                  INT       -0.0000006416     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006730
                  INT       -0.0000006730     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538468
                  INT       -0.0106538468     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000229028
                  INT       -0.0000229028     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005620
                  INT        0.0000005620     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988513
                  INT        0.0087988513     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000333570
                  INT       -0.0000333570     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001429
                  INT        0.0000001429     RAT   1.0000000001
 IT   5  charge   DNS       -0.0323657155
                  INT       -0.0323657155     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000007527
                  INT       -0.0000007527     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000086
                  INT       -0.0000000086     RAT   1.0000000018
 IT   6  charge   DNS       -0.0455638793
                  INT       -0.0455638793     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000054912
                  INT       -0.0000054912     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002142
                  INT        0.0000002142     RAT   1.0000000001
 IT   7  charge   DNS       -0.0332388615
                  INT       -0.0332388615     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045139
                  INT        0.0000045139     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005095
                  INT       -0.0000005095     RAT   0.9999999999
 IT   8  charge   DNS       -0.0135159226
                  INT       -0.0135159226     RAT   1.0000000000
 IT   8  spin     DNS        0.0000475530
                  INT        0.0000475530     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000016330
                  INT       -0.0000016330     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000009671
 <SCF>:     TOTDOSEF    32.7680166878  TOTDOSEFX   32.7680166878

 <CHRDNS>:  TOTNOS       9.0000009671  DQ           0.0000009671
 <CHRDNS>:  TOTDOS      32.7680166878  TOTDOSX     32.7680166878


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000097 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69817289


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00001 -0.00000    -0.02 v+c   -0.01
 E_band         1.28516621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.01
  p    2.7904   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0039  -0.0001   0.00018 -0.00000    -0.00 cor    0.01
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0041  -0.0001   0.00018 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318466 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.04
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0004   0.00008  0.00001     0.00 cor    0.04
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0030  -0.0004   0.00008  0.00001    -0.04 v+c    0.00
 E_band         2.85270112 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6022   4.6015    0.0017  -0.0009  -0.00026  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0016  -0.0009  -0.00025  0.00001    -0.06 v+c    0.03
 E_band         3.49324422 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273602 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0019  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0020  -0.0000  -0.00008  0.00000    -0.01 v+c   -0.00
 E_band         2.17286617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0031   0.0002  -0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0031   0.0002  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791164 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.18
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0007   0.0017   0.00066 -0.00002    -0.02 cor   -0.18
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0007   0.0018   0.00066 -0.00002     0.09 v+c   -0.09
 E_band         3.46723475 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933199 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656389880992     
 <SCF>:   QEL    21.902800348905160     
 <SCF>:   QEL    22.996358610169004     
 <SCF>:   QEL    24.076338137023342     
 <SCF>:   QEL    13.003440575052780     
 <SCF>:   QEL    21.926225546229791     
 <SCF>:   QEL    23.018115589716100     
 <SCF>:   QEL    24.098705305341468     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09871   0.09871  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  4.2323D-06     B =  5.9595D-07
     rms-error for type  2:  V =  2.5787D-06     B =  2.0266D-06
     rms-error for type  3:  V =  1.5364D-06     B =  8.8764D-06
     rms-error for type  4:  V =  2.6025D-06     B =  1.4603D-06
     rms-error for type  5:  V =  4.4286D-06     B =  1.3112D-06
     rms-error for type  6:  V =  2.0085D-06     B =  6.1447D-06
     rms-error for type  7:  V =  2.0655D-06     B =  1.3438D-06
     rms-error for type  8:  V =  4.5998D-06     B =  1.1070D-05
     iter.  94     average:  V =  4.5998D-06     B =  1.1070D-05

     execution time for last iteration        11.048 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  94 ERR 0.460E-05 0.111E-04 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391693     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629373     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273205     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037220     2     2    core     -
          V      3  23   2  s  1/2     -42.992681     2     4    core     -
          V      3  23   2  p  1/2     -36.117023
          V      3  23   2  p  3/2     -35.596731     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207853     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052966     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741207
          Cr     4  24   2  p  3/2     -40.107613     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642703     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050080     2     2    core     -
          V      7  23   2  s  1/2     -43.005891     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216323     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060956     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749234
          Cr     8  24   2  p  3/2     -40.115636     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169344      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169327       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390503       -23340.198    -1.000
   1   2s1/2  1/2  -1   2      -6.75390484        23340.198     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470013        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470005        -1181.546    -0.333
   1   2p1/2 -1/2   1   6      -3.99702957        -6006.426     0.333
   1   2p3/2  1/2  -2   2      -3.96469998         1181.533     0.333
   1   2p1/2  1/2   1   2      -3.99702964         6006.439    -0.333
   1   2p3/2  3/2  -2   2      -3.96469991         3544.619     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    -355.62937316     -1761355.114    -0.992
   2   1s1/2  1/2  -1   1    -355.62937314      1761355.114     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040120      -154129.579    -0.999
   2   2s1/2  1/2  -1   2     -38.14039996       154129.586     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320597       -25846.330    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320564        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69620341       -45067.843     0.332
   2   2p3/2  1/2  -2   2     -31.27320531         8615.427     0.333
   2   2p1/2  1/2   1   2     -31.69620373        45067.875    -0.332
   2   2p3/2  3/2  -2   2     -31.27320499        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650362       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650008        21229.491     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411036        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410920         -989.490    -0.333
   2   3p1/2 -1/2   1   5      -1.69224417        -5190.336     0.333
   2   3p3/2  1/2  -2   2      -1.64410805          989.370     0.333
   2   3p1/2  1/2   1   2      -1.69224532         5190.456    -0.333
   2   3p3/2  3/2  -2   2      -1.64410689         2968.291     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    -392.03721978     -2023733.383    -0.991
   3   1s1/2  1/2  -1   1    -392.03721973      2023733.385     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268606      -180157.929    -0.998
   3   2s1/2  1/2  -1   2     -42.99267637       180157.983     0.998
                                                      0.053    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673495       -30276.072    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673241       -10092.149    -0.333
   3   2p1/2 -1/2   1   5     -36.11702164       -53013.319     0.332
   3   2p3/2  1/2  -2   7     -35.59672987        10091.902     0.333
   3   2p1/2  1/2   1   2     -36.11702413        53013.558    -0.332
   3   2p3/2  3/2  -2   2     -35.59672733        30276.081     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872509       -25393.669    -1.000
   3   3s1/2  1/2  -1   3      -3.93869995        25393.652     1.000
                                                     -0.017     0.000

   3   3p3/2 -3/2  -2  14      -2.02085989        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085169        -1200.608    -0.333
   3   3p1/2 -1/2   1   5      -2.08230175        -6324.058     0.333
   3   3p3/2  1/2  -2   3      -2.02084349         1199.798     0.334
   3   3p1/2  1/2   1   3      -2.08230997         6324.872    -0.333
   3   3p3/2  3/2  -2   3      -2.02083530         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.038
                                      (S)             0.038
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000007

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785334     -2312160.129    -0.990
   4   1s1/2  1/2  -1   1    -430.20785313      2312160.133     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297997      -209109.320    -0.998
   4   2s1/2  1/2  -1   2     -48.05295237       209109.473     0.998
                                                      0.153    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762345       -35186.588    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761623       -11729.203    -0.333
   4   2p1/2 -1/2   1   5     -40.74120327       -61882.896     0.332
   4   2p3/2  1/2  -2   2     -40.10760901        11728.531     0.333
   4   2p1/2  1/2   1   2     -40.74121033        61883.541    -0.332
   4   2p3/2  3/2  -2   2     -40.10760180        35186.614     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226260       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49219777        29942.453     1.000
                                                     -0.066     0.000

   4   3p3/2 -3/2  -2  14      -2.38511933        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509831        -1429.364    -0.332
   4   3p1/2 -1/2   1   5      -2.46180117        -7562.517     0.332
   4   3p3/2  1/2  -2   3      -2.38507730         1427.383     0.334
   4   3p1/2  1/2   1   3      -2.46182227         7564.513    -0.334
   4   3p3/2  3/2  -2   3      -2.38505631         4285.109     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468975      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468981       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353102       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353106        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442202        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442203        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676834        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442205         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676832         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442207         3546.322     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    -355.64270353     -1761354.170    -0.992
   6   1s1/2  1/2  -1   1    -355.64270345      1761354.170     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489515      -154128.996    -0.999
   6   2s1/2  1/2  -1   2     -38.15489461       154128.999     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757838       -25846.025    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757822        -8615.350    -0.333
   6   2p1/2 -1/2   1   5     -31.71057006       -45067.305     0.332
   6   2p3/2  1/2  -2   2     -31.28757807         8615.334     0.333
   6   2p1/2  1/2   1   2     -31.71057021        45067.321    -0.332
   6   2p3/2  3/2  -2   1     -31.28757792        25846.026     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749241       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749070        21248.817     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409969        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409911         -990.943    -0.333
   6   3p1/2 -1/2   1   5      -1.70232519        -5197.945     0.333
   6   3p3/2  1/2  -2   2      -1.65409852          990.881     0.333
   6   3p1/2  1/2   1   2      -1.70232578         5198.005    -0.333
   6   3p3/2  3/2  -2   2      -1.65409793         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008042     -2023733.520    -0.991
   7   1s1/2  1/2  -1   1    -392.05008037      2023733.520     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00588942      -180158.036    -0.998
   7   2s1/2  1/2  -1   2     -43.00589347       180158.014     0.998
                                                     -0.023     0.000

   7   2p3/2 -3/2  -2   9     -35.60989622       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989728       -10091.949    -0.333
   7   2p1/2 -1/2   1   5     -36.13018837       -53013.348     0.332
   7   2p3/2  1/2  -2   6     -35.60989833        10092.052     0.333
   7   2p1/2  1/2   1   2     -36.13018734        53013.249    -0.332
   7   2p3/2  3/2  -2   2     -35.60989938        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958645       -25408.373    -1.000
   7   3s1/2  1/2  -1   3      -3.94959686        25408.381     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102219        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102557        -1201.228    -0.333
   7   3p1/2 -1/2   1   5      -2.09256047        -6330.715     0.333
   7   3p3/2  1/2  -2   3      -2.03102895         1201.562     0.333
   7   3p1/2  1/2   1   3      -2.09255708         6330.379    -0.333
   7   3p3/2  3/2  -2   3      -2.03103233         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632266     -2312161.613    -0.990
   8   1s1/2  1/2  -1   1    -430.21632291      2312161.605     0.990
                                                     -0.008     0.000

   8   2s1/2 -1/2  -1   7     -48.06093033      -209110.229    -0.998
   8   2s1/2  1/2  -1   2     -48.06098256       209109.938     0.998
                                                     -0.291     0.000

   8   2p3/2 -3/2  -2   9     -40.11561551       -35186.794    -0.998
   8   2p3/2 -1/2  -2   4     -40.11562915       -11728.288    -0.333
   8   2p1/2 -1/2   1   5     -40.74924033       -61884.124     0.332
   8   2p3/2  1/2  -2   3     -40.11564278        11729.558     0.333
   8   2p1/2  1/2   1   2     -40.74922699        61882.904    -0.332
   8   2p3/2  3/2  -2   2     -40.11565642        35186.745     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49920612       -29950.286    -1.000
   8   3s1/2  1/2  -1   3      -4.49932865        29950.413     1.000
                                                      0.126    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167015        -4287.188    -1.000
   8   3p3/2 -1/2  -2   3      -2.39170980        -1427.201    -0.335
   8   3p1/2 -1/2   1   5      -2.46851890        -7568.922     0.334
   8   3p3/2  1/2  -2   3      -2.39174950         1430.943     0.332
   8   3p1/2  1/2   1   3      -2.46847902         7565.152    -0.332
   8   3p3/2  3/2  -2   3      -2.39178923         4287.217     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.172
                                      (S)            -0.173
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000012


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125504
                  INT       -0.0318125504     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008470
                  INT       -0.0000008470     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000189
                  INT        0.0000000189     RAT   0.9999999979
 IT   2  charge   DNS       -0.0337273344
                  INT       -0.0337273344     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006935
                  INT       -0.0000006935     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006319
                  INT       -0.0000006319     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538189
                  INT       -0.0106538189     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000213056
                  INT       -0.0000213056     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005143
                  INT        0.0000005143     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988389
                  INT        0.0087988389     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000326107
                  INT       -0.0000326107     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001217
                  INT        0.0000001217     RAT   1.0000000003
 IT   5  charge   DNS       -0.0323657189
                  INT       -0.0323657189     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000007059
                  INT       -0.0000007059     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000059
                  INT       -0.0000000059     RAT   0.9999999930
 IT   6  charge   DNS       -0.0455638731
                  INT       -0.0455638731     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000050224
                  INT       -0.0000050224     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002059
                  INT        0.0000002059     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388675
                  INT       -0.0332388675     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045015
                  INT        0.0000045015     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004850
                  INT       -0.0000004850     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159421
                  INT       -0.0135159421     RAT   1.0000000000
 IT   8  spin     DNS        0.0000461023
                  INT        0.0000461023     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000015772
                  INT       -0.0000015772     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000032538
 <SCF>:     TOTDOSEF    32.7679992399  TOTDOSEFX   32.7679992399

 <CHRDNS>:  TOTNOS       9.0000032538  DQ           0.0000032538
 <CHRDNS>:  TOTDOS      32.7679992399  TOTDOSX     32.7679992399


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000325 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69817279


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.01
  p    2.7903   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0038  -0.0001   0.00017 -0.00000    -0.00 cor    0.01
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0039  -0.0001   0.00017 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.04
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0029  -0.0004   0.00009  0.00001     0.00 cor    0.04
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0030  -0.0004   0.00009  0.00001    -0.04 v+c    0.00
 E_band         2.85270069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6022   4.6015    0.0018  -0.0009  -0.00027  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0017  -0.0009  -0.00026  0.00001    -0.06 v+c    0.03
 E_band         3.49324385 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0019  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4193   3.9262    0.0019  -0.0000  -0.00008  0.00000    -0.00 v+c   -0.00
 E_band         2.17286577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0030   0.0002  -0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0030   0.0001  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791117 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.17
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0006   0.0017   0.00064 -0.00002    -0.01 cor   -0.17
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0017   0.00064 -0.00002     0.09 v+c   -0.08
 E_band         3.46723421 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933124 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656470380932     
 <SCF>:   QEL    21.902800440190422     
 <SCF>:   QEL    22.996358561895295     
 <SCF>:   QEL    24.076338335122340     
 <SCF>:   QEL    13.003440750941413     
 <SCF>:   QEL    21.926225415563461     
 <SCF>:   QEL    23.018115503941452     
 <SCF>:   QEL    24.098705129127488     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09871   0.09871   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.8196D-06     B =  3.5753D-07
     rms-error for type  2:  V =  6.0514D-07     B =  1.6470D-06
     rms-error for type  3:  V =  1.6303D-06     B =  4.3890D-06
     rms-error for type  4:  V =  3.9855D-06     B =  9.4397D-07
     rms-error for type  5:  V =  1.5289D-06     B =  7.4397D-07
     rms-error for type  6:  V =  1.4190D-06     B =  4.4528D-06
     rms-error for type  7:  V =  1.0227D-06     B =  1.1833D-06
     rms-error for type  8:  V =  2.2712D-06     B =  9.6005D-06
     iter.  95     average:  V =  3.9855D-06     B =  9.6005D-06

     execution time for last iteration        11.039 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  95 ERR 0.399E-05 0.960E-05 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629372     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140400     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696203
          Ti     2  22   2  p  3/2     -31.273205     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037219     2     2    core     -
          V      3  23   2  s  1/2     -42.992681     2     4    core     -
          V      3  23   2  p  1/2     -36.117022
          V      3  23   2  p  3/2     -35.596731     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207851     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052966     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741206
          Cr     4  24   2  p  3/2     -40.107612     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642703     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050080     2     2    core     -
          V      7  23   2  s  1/2     -43.005891     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216321     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060956     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749233
          Cr     8  24   2  p  3/2     -40.115635     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169361      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169344       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390512       -23340.198    -1.000
   1   2s1/2  1/2  -1   2      -6.75390494        23340.198     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470021        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470014        -1181.546    -0.333
   1   2p1/2 -1/2   1   6      -3.99702965        -6006.426     0.333
   1   2p3/2  1/2  -2   2      -3.96470007         1181.533     0.333
   1   2p1/2  1/2   1   2      -3.99702973         6006.439    -0.333
   1   2p3/2  3/2  -2   2      -3.96469999         3544.619     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    -355.62937213     -1761355.113    -0.992
   2   1s1/2  1/2  -1   1    -355.62937212      1761355.113     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040092      -154129.578    -0.999
   2   2s1/2  1/2  -1   2     -38.14039968       154129.584     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320560       -25846.330    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320528        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69620304       -45067.842     0.332
   2   2p3/2  1/2  -2   2     -31.27320495         8615.427     0.333
   2   2p1/2  1/2   1   2     -31.69620336        45067.874    -0.332
   2   2p3/2  3/2  -2   2     -31.27320462        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650367       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650012        21229.491     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411041        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410925         -989.491    -0.333
   2   3p1/2 -1/2   1   5      -1.69224420        -5190.336     0.333
   2   3p3/2  1/2  -2   2      -1.64410808          989.370     0.333
   2   3p1/2  1/2   1   2      -1.69224537         5190.457    -0.333
   2   3p3/2  3/2  -2   2      -1.64410692         2968.291     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    -392.03721867     -2023733.382    -0.991
   3   1s1/2  1/2  -1   1    -392.03721861      2023733.383     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268549      -180157.929    -0.998
   3   2s1/2  1/2  -1   2     -42.99267629       180157.980     0.998
                                                      0.051    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673435       -30276.072    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673193       -10092.143    -0.333
   3   2p1/2 -1/2   1   5     -36.11702128       -53013.324     0.332
   3   2p3/2  1/2  -2   7     -35.59672952        10091.908     0.333
   3   2p1/2  1/2   1   2     -36.11702365        53013.551    -0.332
   3   2p3/2  3/2  -2   2     -35.59672710        30276.080     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872451       -25393.668    -1.000
   3   3s1/2  1/2  -1   3      -3.93870062        25393.652     1.000
                                                     -0.016     0.000

   3   3p3/2 -3/2  -2  14      -2.02085932        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085153        -1200.588    -0.333
   3   3p1/2 -1/2   1   5      -2.08230199        -6324.078     0.333
   3   3p3/2  1/2  -2   3      -2.02084374         1199.818     0.334
   3   3p1/2  1/2   1   3      -2.08230980         6324.851    -0.333
   3   3p3/2  3/2  -2   3      -2.02083595         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.036
                                      (S)             0.036
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000007

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785138     -2312160.127    -0.990
   4   1s1/2  1/2  -1   1    -430.20785117      2312160.131     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297945      -209109.317    -0.998
   4   2s1/2  1/2  -1   2     -48.05295172       209109.471     0.998
                                                      0.154    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762276       -35186.588    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761551       -11729.204    -0.333
   4   2p1/2 -1/2   1   5     -40.74120250       -61882.893     0.332
   4   2p3/2  1/2  -2   2     -40.10760826        11728.529     0.333
   4   2p1/2  1/2   1   2     -40.74120959        61883.542    -0.332
   4   2p3/2  3/2  -2   2     -40.10760101        35186.614     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226279       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49219765        29942.453     1.000
                                                     -0.067     0.000

   4   3p3/2 -3/2  -2  14      -2.38511951        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509839        -1429.369    -0.332
   4   3p1/2 -1/2   1   5      -2.46180114        -7562.512     0.332
   4   3p3/2  1/2  -2   3      -2.38507728         1427.378     0.334
   4   3p1/2  1/2   1   3      -2.46182235         7564.518    -0.334
   4   3p3/2  3/2  -2   3      -2.38505618         4285.109     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469005      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40469011       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353114       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353119        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442214        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442216        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676846        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442217         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676845         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442219         3546.322     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    -355.64270280     -1761354.169    -0.992
   6   1s1/2  1/2  -1   1    -355.64270273      1761354.169     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489498      -154128.996    -0.999
   6   2s1/2  1/2  -1   2     -38.15489450       154128.998     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757815       -25846.025    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757802        -8615.349    -0.333
   6   2p1/2 -1/2   1   5     -31.71056986       -45067.306     0.332
   6   2p3/2  1/2  -2   2     -31.28757788         8615.335     0.333
   6   2p1/2  1/2   1   2     -31.71057000        45067.319    -0.332
   6   2p3/2  3/2  -2   1     -31.28757774        25846.025     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749239       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749084        21248.817     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409967        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409913         -990.940    -0.333
   6   3p1/2 -1/2   1   5      -1.70232527        -5197.948     0.333
   6   3p3/2  1/2  -2   2      -1.65409860          990.884     0.333
   6   3p1/2  1/2   1   2      -1.70232581         5198.003    -0.333
   6   3p3/2  3/2  -2   2      -1.65409806         2972.736     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05007955     -2023733.519    -0.991
   7   1s1/2  1/2  -1   1    -392.05007950      2023733.519     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00588928      -180158.035    -0.998
   7   2s1/2  1/2  -1   2     -43.00589321       180158.013     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -35.60989600       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989702       -10091.951    -0.333
   7   2p1/2 -1/2   1   5     -36.13018808       -53013.346     0.332
   7   2p3/2  1/2  -2   6     -35.60989804        10092.050     0.333
   7   2p1/2  1/2   1   2     -36.13018708        53013.250    -0.332
   7   2p3/2  3/2  -2   2     -35.60989906        30275.999     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958666       -25408.373    -1.000
   7   3s1/2  1/2  -1   3      -3.94959675        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102239        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102567        -1201.233    -0.333
   7   3p1/2 -1/2   1   5      -2.09256046        -6330.710     0.333
   7   3p3/2  1/2  -2   3      -2.03102894         1201.557     0.333
   7   3p1/2  1/2   1   3      -2.09255718         6330.385    -0.333
   7   3p3/2  3/2  -2   3      -2.03103221         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632081     -2312161.611    -0.990
   8   1s1/2  1/2  -1   1    -430.21632106      2312161.603     0.990
                                                     -0.008     0.000

   8   2s1/2 -1/2  -1   7     -48.06093015      -209110.225    -0.998
   8   2s1/2  1/2  -1   2     -48.06098171       209109.938     0.998
                                                     -0.287     0.000

   8   2p3/2 -3/2  -2   9     -40.11561511       -35186.793    -0.998
   8   2p3/2 -1/2  -2   4     -40.11562857       -11728.296    -0.333
   8   2p1/2 -1/2   1   5     -40.74923957       -61884.116     0.332
   8   2p3/2  1/2  -2   3     -40.11564204        11729.550     0.333
   8   2p1/2  1/2   1   2     -40.74922640        61882.911    -0.332
   8   2p3/2  3/2  -2   2     -40.11565550        35186.745     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49920694       -29950.287    -1.000
   8   3s1/2  1/2  -1   3      -4.49932789        29950.412     1.000
                                                      0.125    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167095        -4287.188    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171009        -1427.225    -0.335
   8   3p1/2 -1/2   1   5      -2.46851866        -7568.898     0.334
   8   3p3/2  1/2  -2   3      -2.39174927         1430.918     0.332
   8   3p1/2  1/2   1   3      -2.46847930         7565.176    -0.332
   8   3p3/2  3/2  -2   3      -2.39178848         4287.216     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.170
                                      (S)            -0.171
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000012


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125418
                  INT       -0.0318125418     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008267
                  INT       -0.0000008267     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000186
                  INT        0.0000000186     RAT   1.0000000003
 IT   2  charge   DNS       -0.0337273842
                  INT       -0.0337273842     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006980
                  INT       -0.0000006980     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006191
                  INT       -0.0000006191     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538436
                  INT       -0.0106538436     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000208147
                  INT       -0.0000208147     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005003
                  INT        0.0000005003     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988552
                  INT        0.0087988552     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000323504
                  INT       -0.0000323504     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001155
                  INT        0.0000001155     RAT   1.0000000004
 IT   5  charge   DNS       -0.0323657144
                  INT       -0.0323657144     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000006908
                  INT       -0.0000006908     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000051
                  INT       -0.0000000051     RAT   0.9999999903
 IT   6  charge   DNS       -0.0455638829
                  INT       -0.0455638829     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000048751
                  INT       -0.0000048751     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002033
                  INT        0.0000002033     RAT   1.0000000001
 IT   7  charge   DNS       -0.0332388645
                  INT       -0.0332388645     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045026
                  INT        0.0000045026     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004774
                  INT       -0.0000004774     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159233
                  INT       -0.0135159233     RAT   1.0000000000
 IT   8  spin     DNS        0.0000456062
                  INT        0.0000456062     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000015583
                  INT       -0.0000015583     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000013119
 <SCF>:     TOTDOSEF    32.7680214837  TOTDOSEFX   32.7680214837

 <CHRDNS>:  TOTNOS       9.0000013119  DQ           0.0000013119
 <CHRDNS>:  TOTDOS      32.7680214837  TOTDOSX     32.7680214837


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000131 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69817275


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.01
  p    2.7904   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0037  -0.0001   0.00017 -0.00000    -0.00 cor    0.01
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0039  -0.0001   0.00017 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.04
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0028  -0.0004   0.00009  0.00001     0.00 cor    0.04
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0030  -0.0004   0.00009  0.00001    -0.03 v+c    0.00
 E_band         2.85270054 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6022   4.6015    0.0018  -0.0009  -0.00027  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0018  -0.0009  -0.00027  0.00001    -0.06 v+c    0.03
 E_band         3.49324365 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273570 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0019  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0019  -0.0000  -0.00008  0.00000    -0.00 v+c   -0.00
 E_band         2.17286566 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0029   0.0002  -0.00008 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0030   0.0001  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791103 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.17
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0006   0.0016   0.00063 -0.00002    -0.01 cor   -0.17
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0017   0.00063 -0.00002     0.09 v+c   -0.08
 E_band         3.46723397 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933095 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656496419051     
 <SCF>:   QEL    21.902800431673491     
 <SCF>:   QEL    22.996358583856640     
 <SCF>:   QEL    24.076338291936381     
 <SCF>:   QEL    13.003440823467249     
 <SCF>:   QEL    21.926225447325741     
 <SCF>:   QEL    23.018115535002664     
 <SCF>:   QEL    24.098704997159938     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.0859D-06     B =  3.0476D-07
     rms-error for type  2:  V =  2.8905D-07     B =  1.5268D-06
     rms-error for type  3:  V =  1.0915D-06     B =  3.1032D-06
     rms-error for type  4:  V =  3.3445D-06     B =  1.6418D-06
     rms-error for type  5:  V =  2.2510D-06     B =  5.8826D-07
     rms-error for type  6:  V =  6.5505D-07     B =  3.8621D-06
     rms-error for type  7:  V =  3.9088D-07     B =  1.2335D-06
     rms-error for type  8:  V =  6.5077D-07     B =  9.1262D-06
     iter.  96     average:  V =  3.3445D-06     B =  9.1262D-06

     execution time for last iteration        11.039 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  96 ERR 0.334E-05 0.913E-05 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629372     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140400     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696203
          Ti     2  22   2  p  3/2     -31.273205     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037218     2     2    core     -
          V      3  23   2  s  1/2     -42.992681     2     4    core     -
          V      3  23   2  p  1/2     -36.117022
          V      3  23   2  p  3/2     -35.596731     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207851     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052965     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741206
          Cr     4  24   2  p  3/2     -40.107612     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642703     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050079     2     2    core     -
          V      7  23   2  s  1/2     -43.005891     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609897     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216320     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060956     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749233
          Cr     8  24   2  p  3/2     -40.115635     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169370      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169354       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390517       -23340.198    -1.000
   1   2s1/2  1/2  -1   2      -6.75390498        23340.198     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470026        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470018        -1181.546    -0.333
   1   2p1/2 -1/2   1   6      -3.99702970        -6006.426     0.333
   1   2p3/2  1/2  -2   2      -3.96470011         1181.533     0.333
   1   2p1/2  1/2   1   2      -3.99702977         6006.439    -0.333
   1   2p3/2  3/2  -2   2      -3.96470004         3544.619     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    -355.62937186     -1761355.113    -0.992
   2   1s1/2  1/2  -1   1    -355.62937185      1761355.113     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040086      -154129.577    -0.999
   2   2s1/2  1/2  -1   2     -38.14039962       154129.584     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320552       -25846.330    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320520        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69620296       -45067.842     0.332
   2   2p3/2  1/2  -2   2     -31.27320487         8615.427     0.333
   2   2p1/2  1/2   1   2     -31.69620328        45067.874    -0.332
   2   2p3/2  3/2  -2   2     -31.27320454        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650370       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650015        21229.491     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411043        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410927         -989.491    -0.333
   2   3p1/2 -1/2   1   5      -1.69224423        -5190.336     0.333
   2   3p3/2  1/2  -2   2      -1.64410811          989.370     0.333
   2   3p1/2  1/2   1   2      -1.69224539         5190.456    -0.333
   2   3p3/2  3/2  -2   2      -1.64410695         2968.291     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    -392.03721835     -2023733.382    -0.991
   3   1s1/2  1/2  -1   1    -392.03721830      2023733.383     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268528      -180157.930    -0.998
   3   2s1/2  1/2  -1   2     -42.99267634       180157.979     0.998
                                                      0.049    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673414       -30276.072    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673179       -10092.140    -0.333
   3   2p1/2 -1/2   1   5     -36.11702121       -53013.327     0.332
   3   2p3/2  1/2  -2   7     -35.59672945        10091.911     0.333
   3   2p1/2  1/2   1   2     -36.11702350        53013.548    -0.332
   3   2p3/2  3/2  -2   2     -35.59672710        30276.080     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872418       -25393.668    -1.000
   3   3s1/2  1/2  -1   3      -3.93870098        25393.652     1.000
                                                     -0.015     0.000

   3   3p3/2 -3/2  -2  14      -2.02085899        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085143        -1200.577    -0.333
   3   3p1/2 -1/2   1   5      -2.08230212        -6324.089     0.333
   3   3p3/2  1/2  -2   3      -2.02084387         1199.830     0.334
   3   3p1/2  1/2   1   3      -2.08230971         6324.840    -0.333
   3   3p3/2  3/2  -2   3      -2.02083631         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.035
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785084     -2312160.126    -0.990
   4   1s1/2  1/2  -1   1    -430.20785063      2312160.131     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297934      -209109.316    -0.998
   4   2s1/2  1/2  -1   2     -48.05295156       209109.470     0.998
                                                      0.154    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762260       -35186.587    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761534       -11729.205    -0.333
   4   2p1/2 -1/2   1   5     -40.74120231       -61882.892     0.332
   4   2p3/2  1/2  -2   2     -40.10760807        11728.529     0.333
   4   2p1/2  1/2   1   2     -40.74120942        61883.542    -0.332
   4   2p3/2  3/2  -2   2     -40.10760081        35186.614     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226287       -29942.519    -1.000
   4   3s1/2  1/2  -1   3      -4.49219760        29942.453     1.000
                                                     -0.067     0.000

   4   3p3/2 -3/2  -2  14      -2.38511959        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509843        -1429.371    -0.332
   4   3p1/2 -1/2   1   5      -2.46180114        -7562.510     0.332
   4   3p3/2  1/2  -2   3      -2.38507727         1427.376     0.334
   4   3p1/2  1/2   1   3      -2.46182238         7564.520    -0.334
   4   3p3/2  3/2  -2   3      -2.38505614         4285.109     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469013      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40469020       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353116       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353121        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442216        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442218        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676849        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442219         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676847         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442221         3546.322     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    -355.64270259     -1761354.169    -0.992
   6   1s1/2  1/2  -1   1    -355.64270252      1761354.169     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489494      -154128.995    -0.999
   6   2s1/2  1/2  -1   2     -38.15489449       154128.998     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757809       -25846.025    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757796        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.71056981       -45067.306     0.332
   6   2p3/2  1/2  -2   2     -31.28757784         8615.335     0.333
   6   2p1/2  1/2   1   2     -31.71056994        45067.319    -0.332
   6   2p3/2  3/2  -2   1     -31.28757771        25846.025     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749236       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749092        21248.817     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409963        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409914         -990.938    -0.333
   6   3p1/2 -1/2   1   5      -1.70232531        -5197.949     0.333
   6   3p3/2  1/2  -2   2      -1.65409864          990.886     0.333
   6   3p1/2  1/2   1   2      -1.70232581         5198.001    -0.333
   6   3p3/2  3/2  -2   2      -1.65409814         2972.736     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05007929     -2023733.519    -0.991
   7   1s1/2  1/2  -1   1    -392.05007925      2023733.519     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00588927      -180158.034    -0.998
   7   2s1/2  1/2  -1   2     -43.00589313       180158.013     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -35.60989595       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989696       -10091.951    -0.333
   7   2p1/2 -1/2   1   5     -36.13018800       -53013.345     0.332
   7   2p3/2  1/2  -2   6     -35.60989796        10092.049     0.333
   7   2p1/2  1/2   1   2     -36.13018702        53013.251    -0.332
   7   2p3/2  3/2  -2   2     -35.60989896        30275.999     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958676       -25408.373    -1.000
   7   3s1/2  1/2  -1   3      -3.94959668        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102249        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102571        -1201.236    -0.333
   7   3p1/2 -1/2   1   5      -2.09256045        -6330.707     0.333
   7   3p3/2  1/2  -2   3      -2.03102893         1201.554     0.333
   7   3p1/2  1/2   1   3      -2.09255722         6330.387    -0.333
   7   3p3/2  3/2  -2   3      -2.03103215         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632027     -2312161.611    -0.990
   8   1s1/2  1/2  -1   1    -430.21632052      2312161.602     0.990
                                                     -0.008     0.000

   8   2s1/2 -1/2  -1   7     -48.06093024      -209110.223    -0.998
   8   2s1/2  1/2  -1   2     -48.06098136       209109.938     0.998
                                                     -0.285     0.000

   8   2p3/2 -3/2  -2   9     -40.11561511       -35186.793    -0.998
   8   2p3/2 -1/2  -2   4     -40.11562846       -11728.302    -0.333
   8   2p1/2 -1/2   1   5     -40.74923933       -61884.110     0.332
   8   2p3/2  1/2  -2   3     -40.11564180        11729.544     0.333
   8   2p1/2  1/2   1   2     -40.74922628        61882.916    -0.332
   8   2p3/2  3/2  -2   2     -40.11565515        35186.745     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49920747       -29950.287    -1.000
   8   3s1/2  1/2  -1   3      -4.49932739        29950.411     1.000
                                                      0.124    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167146        -4287.188    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171027        -1427.240    -0.335
   8   3p1/2 -1/2   1   5      -2.46851850        -7568.882     0.334
   8   3p3/2  1/2  -2   3      -2.39174911         1430.903     0.332
   8   3p1/2  1/2   1   3      -2.46847948         7565.192    -0.332
   8   3p3/2  3/2  -2   3      -2.39178799         4287.216     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: -0.00000012


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125382
                  INT       -0.0318125382     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008144
                  INT       -0.0000008144     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000185
                  INT        0.0000000185     RAT   0.9999999994
 IT   2  charge   DNS       -0.0337274037
                  INT       -0.0337274037     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006943
                  INT       -0.0000006943     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006113
                  INT       -0.0000006113     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538537
                  INT       -0.0106538537     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000205244
                  INT       -0.0000205244     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004924
                  INT        0.0000004924     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988624
                  INT        0.0087988624     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000321748
                  INT       -0.0000321748     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001121
                  INT        0.0000001121     RAT   1.0000000007
 IT   5  charge   DNS       -0.0323657123
                  INT       -0.0323657123     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000006814
                  INT       -0.0000006814     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000047
                  INT       -0.0000000047     RAT   0.9999999962
 IT   6  charge   DNS       -0.0455638861
                  INT       -0.0455638861     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000047868
                  INT       -0.0000047868     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002018
                  INT        0.0000002018     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388634
                  INT       -0.0332388634     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045060
                  INT        0.0000045060     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004728
                  INT       -0.0000004728     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159155
                  INT       -0.0135159155     RAT   1.0000000000
 IT   8  spin     DNS        0.0000452796
                  INT        0.0000452796     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000015459
                  INT       -0.0000015459     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000004907
 <SCF>:     TOTDOSEF    32.7680307754  TOTDOSEFX   32.7680307754

 <CHRDNS>:  TOTNOS       9.0000004907  DQ           0.0000004907
 <CHRDNS>:  TOTDOS      32.7680307754  TOTDOSX     32.7680307754


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000049 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69817274


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516583 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.7904   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0037  -0.0001   0.00017 -0.00000    -0.00 cor    0.01
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0038  -0.0001   0.00017 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0028  -0.0003   0.00009  0.00001     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0029  -0.0004   0.00009  0.00000    -0.03 v+c    0.00
 E_band         2.85270049 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0018  -0.0009  -0.00027  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0018  -0.0009  -0.00027  0.00001    -0.06 v+c    0.03
 E_band         3.49324357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273566 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0019  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0019  -0.0000  -0.00008  0.00000    -0.00 v+c   -0.00
 E_band         2.17286564 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0029   0.0002  -0.00008 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0030   0.0001  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.17
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0006   0.0016   0.00062 -0.00002    -0.01 cor   -0.17
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0017   0.00062 -0.00002     0.09 v+c   -0.08
 E_band         3.46723387 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933085 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656521062096     
 <SCF>:   QEL    21.902800479395520     
 <SCF>:   QEL    22.996358601964101     
 <SCF>:   QEL    24.076338250648572     
 <SCF>:   QEL    13.003440794253491     
 <SCF>:   QEL    21.926225486979060     
 <SCF>:   QEL    23.018115521785013     
 <SCF>:   QEL    24.098704933821491     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  8.4110D-07     B =  2.8208D-07
     rms-error for type  2:  V =  6.8650D-07     B =  1.4614D-06
     rms-error for type  3:  V =  8.7273D-07     B =  2.4196D-06
     rms-error for type  4:  V =  2.7060D-06     B =  2.0162D-06
     rms-error for type  5:  V =  1.9158D-06     B =  5.1327D-07
     rms-error for type  6:  V =  2.8504D-07     B =  3.5058D-06
     rms-error for type  7:  V =  3.4821D-07     B =  1.2683D-06
     rms-error for type  8:  V =  8.8029D-07     B =  8.8553D-06
     iter.  97     average:  V =  2.7060D-06     B =  8.8553D-06

     execution time for last iteration        11.040 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  97 ERR 0.271E-05 0.886E-05 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629372     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140400     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696203
          Ti     2  22   2  p  3/2     -31.273205     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037219     2     2    core     -
          V      3  23   2  s  1/2     -42.992681     2     4    core     -
          V      3  23   2  p  1/2     -36.117022
          V      3  23   2  p  3/2     -35.596731     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207851     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052966     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741206
          Cr     4  24   2  p  3/2     -40.107612     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642703     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050079     2     2    core     -
          V      7  23   2  s  1/2     -43.005891     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216321     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060956     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749233
          Cr     8  24   2  p  3/2     -40.115635     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169378      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169361       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390519       -23340.198    -1.000
   1   2s1/2  1/2  -1   2      -6.75390501        23340.198     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470028        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470021        -1181.546    -0.333
   1   2p1/2 -1/2   1   6      -3.99702972        -6006.426     0.333
   1   2p3/2  1/2  -2   2      -3.96470014         1181.533     0.333
   1   2p1/2  1/2   1   2      -3.99702980         6006.439    -0.333
   1   2p3/2  3/2  -2   2      -3.96470006         3544.619     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    -355.62937211     -1761355.113    -0.992
   2   1s1/2  1/2  -1   1    -355.62937210      1761355.113     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040095      -154129.578    -0.999
   2   2s1/2  1/2  -1   2     -38.14039972       154129.584     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320563       -25846.330    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320531        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69620307       -45067.842     0.332
   2   2p3/2  1/2  -2   2     -31.27320498         8615.427     0.333
   2   2p1/2  1/2   1   2     -31.69620339        45067.874    -0.332
   2   2p3/2  3/2  -2   2     -31.27320466        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650369       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650016        21229.491     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411041        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410926         -989.490    -0.333
   2   3p1/2 -1/2   1   5      -1.69224423        -5190.336     0.333
   2   3p3/2  1/2  -2   2      -1.64410811          989.371     0.333
   2   3p1/2  1/2   1   2      -1.69224539         5190.456    -0.333
   2   3p3/2  3/2  -2   2      -1.64410696         2968.291     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    -392.03721859     -2023733.382    -0.991
   3   1s1/2  1/2  -1   1    -392.03721854      2023733.383     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268526      -180157.930    -0.998
   3   2s1/2  1/2  -1   2     -42.99267653       180157.978     0.998
                                                      0.048    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673416       -30276.072    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673187       -10092.137    -0.333
   3   2p1/2 -1/2   1   5     -36.11702134       -53013.330     0.332
   3   2p3/2  1/2  -2   7     -35.59672958        10091.914     0.333
   3   2p1/2  1/2   1   2     -36.11702358        53013.545    -0.332
   3   2p3/2  3/2  -2   2     -35.59672728        30276.080     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872391       -25393.668    -1.000
   3   3s1/2  1/2  -1   3      -3.93870125        25393.652     1.000
                                                     -0.015     0.000

   3   3p3/2 -3/2  -2  14      -2.02085873        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085134        -1200.568    -0.333
   3   3p1/2 -1/2   1   5      -2.08230221        -6324.098     0.333
   3   3p3/2  1/2  -2   3      -2.02084395         1199.838     0.334
   3   3p1/2  1/2   1   3      -2.08230962         6324.831    -0.333
   3   3p3/2  3/2  -2   3      -2.02083657         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785127     -2312160.126    -0.990
   4   1s1/2  1/2  -1   1    -430.20785107      2312160.131     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297952      -209109.316    -0.998
   4   2s1/2  1/2  -1   2     -48.05295174       209109.471     0.998
                                                      0.154    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762281       -35186.588    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761555       -11729.205    -0.333
   4   2p1/2 -1/2   1   5     -40.74120253       -61882.892     0.332
   4   2p3/2  1/2  -2   2     -40.10760829        11728.529     0.333
   4   2p1/2  1/2   1   2     -40.74120963        61883.542    -0.332
   4   2p3/2  3/2  -2   2     -40.10760102        35186.614     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226287       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49219761        29942.453     1.000
                                                     -0.067     0.000

   4   3p3/2 -3/2  -2  14      -2.38511959        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509843        -1429.371    -0.332
   4   3p1/2 -1/2   1   5      -2.46180114        -7562.510     0.332
   4   3p3/2  1/2  -2   3      -2.38507728         1427.376     0.334
   4   3p1/2  1/2   1   3      -2.46182239         7564.520    -0.334
   4   3p3/2  3/2  -2   3      -2.38505614         4285.109     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469009      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40469015       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353111       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353116        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442211        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442213        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676844        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442215         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676842         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442216         3546.322     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    -355.64270272     -1761354.169    -0.992
   6   1s1/2  1/2  -1   1    -355.64270265      1761354.169     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489495      -154128.996    -0.999
   6   2s1/2  1/2  -1   2     -38.15489454       154128.998     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757812       -25846.025    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757800        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.71056986       -45067.307     0.332
   6   2p3/2  1/2  -2   2     -31.28757788         8615.336     0.333
   6   2p1/2  1/2   1   2     -31.71056998        45067.318    -0.332
   6   2p3/2  3/2  -2   1     -31.28757776        25846.025     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749229       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749096        21248.817     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409957        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409911         -990.936    -0.333
   6   3p1/2 -1/2   1   5      -1.70232532        -5197.951     0.333
   6   3p3/2  1/2  -2   2      -1.65409865          990.888     0.333
   6   3p1/2  1/2   1   2      -1.70232578         5197.999    -0.333
   6   3p3/2  3/2  -2   2      -1.65409819         2972.736     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05007946     -2023733.519    -0.991
   7   1s1/2  1/2  -1   1    -392.05007941      2023733.519     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00588934      -180158.034    -0.998
   7   2s1/2  1/2  -1   2     -43.00589316       180158.013     0.998
                                                     -0.021     0.000

   7   2p3/2 -3/2  -2   9     -35.60989603       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989703       -10091.952    -0.333
   7   2p1/2 -1/2   1   5     -36.13018806       -53013.345     0.332
   7   2p3/2  1/2  -2   6     -35.60989802        10092.049     0.333
   7   2p1/2  1/2   1   2     -36.13018709        53013.252    -0.332
   7   2p3/2  3/2  -2   2     -35.60989902        30275.999     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958680       -25408.373    -1.000
   7   3s1/2  1/2  -1   3      -3.94959663        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102253        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102572        -1201.238    -0.333
   7   3p1/2 -1/2   1   5      -2.09256043        -6330.706     0.333
   7   3p3/2  1/2  -2   3      -2.03102891         1201.552     0.333
   7   3p1/2  1/2   1   3      -2.09255723         6330.389    -0.333
   7   3p3/2  3/2  -2   3      -2.03103209         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632063     -2312161.611    -0.990
   8   1s1/2  1/2  -1   1    -430.21632087      2312161.603     0.990
                                                     -0.008     0.000

   8   2s1/2 -1/2  -1   7     -48.06093061      -209110.222    -0.998
   8   2s1/2  1/2  -1   2     -48.06098126       209109.940     0.998
                                                     -0.282     0.000

   8   2p3/2 -3/2  -2   9     -40.11561545       -35186.793    -0.998
   8   2p3/2 -1/2  -2   4     -40.11562867       -11728.307    -0.333
   8   2p1/2 -1/2   1   5     -40.74923943       -61884.105     0.332
   8   2p3/2  1/2  -2   3     -40.11564190        11729.539     0.333
   8   2p1/2  1/2   1   2     -40.74922650        61882.922    -0.332
   8   2p3/2  3/2  -2   2     -40.11565512        35186.745     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49920802       -29950.288    -1.000
   8   3s1/2  1/2  -1   3      -4.49932684        29950.410     1.000
                                                      0.123    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167200        -4287.188    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171044        -1427.257    -0.335
   8   3p1/2 -1/2   1   5      -2.46851832        -7568.865     0.334
   8   3p3/2  1/2  -2   3      -2.39174893         1430.886     0.332
   8   3p1/2  1/2   1   3      -2.46847966         7565.209    -0.332
   8   3p3/2  3/2  -2   3      -2.39178745         4287.216     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.167
                                      (S)            -0.167
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000012


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125360
                  INT       -0.0318125360     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008030
                  INT       -0.0000008030     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000183
                  INT        0.0000000183     RAT   0.9999999985
 IT   2  charge   DNS       -0.0337274211
                  INT       -0.0337274211     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006788
                  INT       -0.0000006788     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006042
                  INT       -0.0000006042     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538618
                  INT       -0.0106538618     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000202661
                  INT       -0.0000202661     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004861
                  INT        0.0000004861     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988669
                  INT        0.0087988669     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000319777
                  INT       -0.0000319777     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001095
                  INT        0.0000001095     RAT   1.0000000006
 IT   5  charge   DNS       -0.0323657109
                  INT       -0.0323657109     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000006722
                  INT       -0.0000006722     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000043
                  INT       -0.0000000043     RAT   0.9999999960
 IT   6  charge   DNS       -0.0455638894
                  INT       -0.0455638894     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000047059
                  INT       -0.0000047059     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002004
                  INT        0.0000002004     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388622
                  INT       -0.0332388622     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045140
                  INT        0.0000045140     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004688
                  INT       -0.0000004688     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159092
                  INT       -0.0135159092     RAT   1.0000000000
 IT   8  spin     DNS        0.0000449257
                  INT        0.0000449257     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000015327
                  INT       -0.0000015327     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998253
 <SCF>:     TOTDOSEF    32.7680370646  TOTDOSEFX   32.7680370646

 <CHRDNS>:  TOTNOS       8.9999998253  DQ          -0.0000001747
 <CHRDNS>:  TOTDOS      32.7680370646  TOTDOSX     32.7680370646


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000017 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69817274


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.7904   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0037  -0.0001   0.00017 -0.00000    -0.00 cor    0.01
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0038  -0.0001   0.00017 -0.00000    -0.02 v+c   -0.01
 E_band         2.20318424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0028  -0.0003   0.00009  0.00001     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0029  -0.0004   0.00009  0.00000    -0.03 v+c    0.00
 E_band         2.85270054 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0019  -0.0009  -0.00027  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0018  -0.0009  -0.00027  0.00001    -0.06 v+c    0.03
 E_band         3.49324357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273565 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0019  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0019  -0.0000  -0.00008  0.00000    -0.00 v+c   -0.00
 E_band         2.17286563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0029   0.0002  -0.00008 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0029   0.0001  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791098 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.17
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0006   0.0016   0.00061 -0.00002    -0.01 cor   -0.17
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0016   0.00061 -0.00002     0.08 v+c   -0.08
 E_band         3.46723390 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933088 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656590930813     
 <SCF>:   QEL    21.902800469638773     
 <SCF>:   QEL    22.996358644802566     
 <SCF>:   QEL    24.076338186622309     
 <SCF>:   QEL    13.003440711765204     
 <SCF>:   QEL    21.926225458564875     
 <SCF>:   QEL    23.018115532284856     
 <SCF>:   QEL    24.098704947031962     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  4.4333D-07     B =  2.6051D-07
     rms-error for type  2:  V =  3.8602D-07     B =  1.3941D-06
     rms-error for type  3:  V =  5.7035D-07     B =  1.9488D-06
     rms-error for type  4:  V =  1.7223D-06     B =  2.2856D-06
     rms-error for type  5:  V =  7.8146D-07     B =  4.7046D-07
     rms-error for type  6:  V =  1.8240D-07     B =  3.1562D-06
     rms-error for type  7:  V =  1.8223D-07     B =  1.2673D-06
     rms-error for type  8:  V =  6.4977D-07     B =  8.6176D-06
     iter.  98     average:  V =  1.7223D-06     B =  8.6176D-06

     execution time for last iteration        11.041 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  98 ERR 0.172E-05 0.862E-05 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629372     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696203
          Ti     2  22   2  p  3/2     -31.273205     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037219     2     2    core     -
          V      3  23   2  s  1/2     -42.992681     2     4    core     -
          V      3  23   2  p  1/2     -36.117023
          V      3  23   2  p  3/2     -35.596731     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207852     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052966     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741206
          Cr     4  24   2  p  3/2     -40.107612     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642703     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050080     2     2    core     -
          V      7  23   2  s  1/2     -43.005891     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216321     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060956     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749233
          Cr     8  24   2  p  3/2     -40.115636     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169399      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169383       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390526       -23340.198    -1.000
   1   2s1/2  1/2  -1   2      -6.75390508        23340.198     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470035        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470028        -1181.546    -0.333
   1   2p1/2 -1/2   1   6      -3.99702980        -6006.426     0.333
   1   2p3/2  1/2  -2   2      -3.96470021         1181.533     0.333
   1   2p1/2  1/2   1   2      -3.99702987         6006.439    -0.333
   1   2p3/2  3/2  -2   2      -3.96470014         3544.619     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    -355.62937249     -1761355.113    -0.992
   2   1s1/2  1/2  -1   1    -355.62937248      1761355.113     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040112      -154129.578    -0.999
   2   2s1/2  1/2  -1   2     -38.14039991       154129.585     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320582       -25846.330    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320550        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69620328       -45067.843     0.332
   2   2p3/2  1/2  -2   2     -31.27320518         8615.427     0.333
   2   2p1/2  1/2   1   2     -31.69620359        45067.874    -0.332
   2   2p3/2  3/2  -2   2     -31.27320487        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650368       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650021        21229.491     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411040        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410927         -989.489    -0.333
   2   3p1/2 -1/2   1   5      -1.69224426        -5190.337     0.333
   2   3p3/2  1/2  -2   2      -1.64410814          989.372     0.333
   2   3p1/2  1/2   1   2      -1.69224539         5190.455    -0.333
   2   3p3/2  3/2  -2   2      -1.64410701         2968.291     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    -392.03721892     -2023733.383    -0.991
   3   1s1/2  1/2  -1   1    -392.03721887      2023733.384     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268523      -180157.932    -0.998
   3   2s1/2  1/2  -1   2     -42.99267683       180157.978     0.998
                                                      0.046    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673418       -30276.072    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673198       -10092.133    -0.333
   3   2p1/2 -1/2   1   5     -36.11702154       -53013.334     0.332
   3   2p3/2  1/2  -2   3     -35.59672977        10091.918     0.333
   3   2p1/2  1/2   1   2     -36.11702370        53013.541    -0.332
   3   2p3/2  3/2  -2   2     -35.59672757        30276.080     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872348       -25393.667    -1.000
   3   3s1/2  1/2  -1   3      -3.93870169        25393.653     1.000
                                                     -0.015     0.000

   3   3p3/2 -3/2  -2  14      -2.02085831        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085120        -1200.554    -0.333
   3   3p1/2 -1/2   1   5      -2.08230235        -6324.112     0.333
   3   3p3/2  1/2  -2   3      -2.02084410         1199.852     0.334
   3   3p1/2  1/2   1   3      -2.08230948         6324.817    -0.333
   3   3p3/2  3/2  -2   3      -2.02083700         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785188     -2312160.127    -0.990
   4   1s1/2  1/2  -1   1    -430.20785168      2312160.131     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297979      -209109.317    -0.998
   4   2s1/2  1/2  -1   2     -48.05295211       209109.471     0.998
                                                      0.154    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762312       -35186.588    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761589       -11729.204    -0.333
   4   2p1/2 -1/2   1   5     -40.74120290       -61882.894     0.332
   4   2p3/2  1/2  -2   2     -40.10760865        11728.530     0.333
   4   2p1/2  1/2   1   2     -40.74120998        61883.541    -0.332
   4   2p3/2  3/2  -2   2     -40.10760142        35186.614     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226279       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49219773        29942.453     1.000
                                                     -0.066     0.000

   4   3p3/2 -3/2  -2  14      -2.38511950        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509841        -1429.367    -0.332
   4   3p1/2 -1/2   1   5      -2.46180119        -7562.514     0.332
   4   3p3/2  1/2  -2   3      -2.38507733         1427.380     0.334
   4   3p1/2  1/2   1   3      -2.46182237         7564.517    -0.334
   4   3p3/2  3/2  -2   3      -2.38505625         4285.110     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469009      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40469015       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353105       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353110        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442205        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442207        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676837        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442208         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676836         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442210         3546.322     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    -355.64270288     -1761354.169    -0.992
   6   1s1/2  1/2  -1   1    -355.64270281      1761354.169     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489496      -154128.996    -0.999
   6   2s1/2  1/2  -1   2     -38.15489466       154128.998     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757815       -25846.025    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757806        -8615.346    -0.333
   6   2p1/2 -1/2   1   6     -31.71056995       -45067.308     0.332
   6   2p3/2  1/2  -2   2     -31.28757797         8615.337     0.333
   6   2p1/2  1/2   1   2     -31.71057004        45067.317    -0.332
   6   2p3/2  3/2  -2   1     -31.28757788        25846.025     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749212       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749112        21248.817     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409940        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409905         -990.930    -0.333
   6   3p1/2 -1/2   1   5      -1.70232537        -5197.957     0.333
   6   3p3/2  1/2  -2   2      -1.65409870          990.894     0.333
   6   3p1/2  1/2   1   2      -1.70232572         5197.993    -0.333
   6   3p3/2  3/2  -2   2      -1.65409834         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05007968     -2023733.520    -0.991
   7   1s1/2  1/2  -1   1    -392.05007964      2023733.519     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00588946      -180158.034    -0.998
   7   2s1/2  1/2  -1   2     -43.00589325       180158.013     0.998
                                                     -0.021     0.000

   7   2p3/2 -3/2  -2   9     -35.60989616       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989715       -10091.952    -0.333
   7   2p1/2 -1/2   1   5     -36.13018817       -53013.345     0.332
   7   2p3/2  1/2  -2   6     -35.60989813        10092.048     0.333
   7   2p1/2  1/2   1   2     -36.13018721        53013.252    -0.332
   7   2p3/2  3/2  -2   2     -35.60989912        30275.999     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958685       -25408.373    -1.000
   7   3s1/2  1/2  -1   3      -3.94959659        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102257        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102573        -1201.239    -0.333
   7   3p1/2 -1/2   1   5      -2.09256042        -6330.704     0.333
   7   3p3/2  1/2  -2   3      -2.03102889         1201.551     0.333
   7   3p1/2  1/2   1   3      -2.09255724         6330.390    -0.333
   7   3p3/2  3/2  -2   3      -2.03103205         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632107     -2312161.611    -0.990
   8   1s1/2  1/2  -1   1    -430.21632130      2312161.603     0.990
                                                     -0.008     0.000

   8   2s1/2 -1/2  -1   7     -48.06093137      -209110.220    -0.998
   8   2s1/2  1/2  -1   2     -48.06098094       209109.944     0.998
                                                     -0.276     0.000

   8   2p3/2 -3/2  -2   9     -40.11561612       -35186.792    -0.998
   8   2p3/2 -1/2  -2   4     -40.11562906       -11728.321    -0.333
   8   2p1/2 -1/2   1   5     -40.74923954       -61884.092     0.332
   8   2p3/2  1/2  -2   3     -40.11564200        11729.526     0.333
   8   2p1/2  1/2   1   2     -40.74922689        61882.935    -0.332
   8   2p3/2  3/2  -2   2     -40.11565495        35186.746     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49920931       -29950.289    -1.000
   8   3s1/2  1/2  -1   3      -4.49932556        29950.409     1.000
                                                      0.120    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167325        -4287.189    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171087        -1427.296    -0.335
   8   3p1/2 -1/2   1   5      -2.46851791        -7568.826     0.334
   8   3p3/2  1/2  -2   3      -2.39174852         1430.846     0.332
   8   3p1/2  1/2   1   3      -2.46848008         7565.249    -0.332
   8   3p3/2  3/2  -2   3      -2.39178621         4287.216     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.163
                                      (S)            -0.164
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000011


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125372
                  INT       -0.0318125372     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007796
                  INT       -0.0000007796     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000181
                  INT        0.0000000181     RAT   1.0000000004
 IT   2  charge   DNS       -0.0337274154
                  INT       -0.0337274154     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006181
                  INT       -0.0000006181     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005893
                  INT       -0.0000005893     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538605
                  INT       -0.0106538605     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000197463
                  INT       -0.0000197463     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004753
                  INT        0.0000004753     RAT   0.9999999999
 IT   4  charge   DNS        0.0087988648
                  INT        0.0087988648     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000315102
                  INT       -0.0000315102     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001049
                  INT        0.0000001049     RAT   0.9999999998
 IT   5  charge   DNS       -0.0323657109
                  INT       -0.0323657109     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000006519
                  INT       -0.0000006519     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000038
                  INT       -0.0000000038     RAT   1.0000000113
 IT   6  charge   DNS       -0.0455638887
                  INT       -0.0455638887     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000045327
                  INT       -0.0000045327     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001974
                  INT        0.0000001974     RAT   1.0000000001
 IT   7  charge   DNS       -0.0332388615
                  INT       -0.0332388615     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045420
                  INT        0.0000045420     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004604
                  INT       -0.0000004604     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159096
                  INT       -0.0135159096     RAT   1.0000000000
 IT   8  spin     DNS        0.0000440963
                  INT        0.0000440963     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000015021
                  INT       -0.0000015021     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999762
 <SCF>:     TOTDOSEF    32.7680357989  TOTDOSEFX   32.7680357989

 <CHRDNS>:  TOTNOS       8.9999999762  DQ          -0.0000000238
 <CHRDNS>:  TOTDOS      32.7680357989  TOTDOSX     32.7680357989


 *******************************************************************************

 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    0.69817274


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.7904   0.6737   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0036  -0.0001   0.00016 -0.00000    -0.00 cor    0.01
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0037  -0.0000   0.00016 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0028  -0.0003   0.00009  0.00000     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0029  -0.0003   0.00009  0.00000    -0.03 v+c    0.00
 E_band         2.85270054 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0019  -0.0009  -0.00027  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0018  -0.0009  -0.00027  0.00001    -0.06 v+c    0.03
 E_band         3.49324351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273562 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0018  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0019  -0.0000  -0.00008  0.00000    -0.00 v+c   -0.00
 E_band         2.17286561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0028   0.0002  -0.00008 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0029   0.0001  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791100 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.16
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0016   0.00060 -0.00002    -0.01 cor   -0.16
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0016   0.00060 -0.00002     0.08 v+c   -0.08
 E_band         3.46723392 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933088 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656728877063     
 <SCF>:   QEL    21.902800526534737     
 <SCF>:   QEL    22.996358648270192     
 <SCF>:   QEL    24.076338029773058     
 <SCF>:   QEL    13.003440574633515     
 <SCF>:   QEL    21.926225436436706     
 <SCF>:   QEL    23.018115563940864     
 <SCF>:   QEL    24.098704955995423     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.7667D-06     B =  2.4708D-07
     rms-error for type  2:  V =  8.7127D-07     B =  1.1169D-06
     rms-error for type  3:  V =  4.4852D-07     B =  1.1286D-06
     rms-error for type  4:  V =  1.0575D-06     B =  2.8870D-06
     rms-error for type  5:  V =  1.6235D-06     B =  3.7756D-07
     rms-error for type  6:  V =  3.2509D-07     B =  2.0938D-06
     rms-error for type  7:  V =  8.1888D-07     B =  1.0928D-06
     rms-error for type  8:  V =  6.2649D-07     B =  7.9398D-06
     iter.  99     average:  V =  1.7667D-06     B =  7.9398D-06

     execution time for last iteration        11.044 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  99 ERR 0.177E-05 0.794E-05 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629373     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273205     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037219     2     2    core     -
          V      3  23   2  s  1/2     -42.992681     2     4    core     -
          V      3  23   2  p  1/2     -36.117023
          V      3  23   2  p  3/2     -35.596731     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207852     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052966     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741207
          Cr     4  24   2  p  3/2     -40.107612     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642703     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050080     2     2    core     -
          V      7  23   2  s  1/2     -43.005891     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216322     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060956     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749233
          Cr     8  24   2  p  3/2     -40.115636     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169400      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169384       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390525       -23340.198    -1.000
   1   2s1/2  1/2  -1   2      -6.75390507        23340.198     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470035        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470028        -1181.546    -0.333
   1   2p1/2 -1/2   1   6      -3.99702980        -6006.426     0.333
   1   2p3/2  1/2  -2   2      -3.96470021         1181.533     0.333
   1   2p1/2  1/2   1   2      -3.99702987         6006.439    -0.333
   1   2p3/2  3/2  -2   2      -3.96470014         3544.619     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    -355.62937275     -1761355.113    -0.992
   2   1s1/2  1/2  -1   1    -355.62937274      1761355.113     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040121      -154129.578    -0.999
   2   2s1/2  1/2  -1   2     -38.14040000       154129.585     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320593       -25846.330    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320561        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69620339       -45067.843     0.332
   2   2p3/2  1/2  -2   2     -31.27320530         8615.427     0.333
   2   2p1/2  1/2   1   2     -31.69620370        45067.874    -0.332
   2   2p3/2  3/2  -2   2     -31.27320498        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650367       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650022        21229.491     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411039        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410927         -989.489    -0.333
   2   3p1/2 -1/2   1   5      -1.69224426        -5190.338     0.333
   2   3p3/2  1/2  -2   2      -1.64410814          989.372     0.333
   2   3p1/2  1/2   1   2      -1.69224539         5190.455    -0.333
   2   3p3/2  3/2  -2   2      -1.64410702         2968.291     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    -392.03721919     -2023733.383    -0.991
   3   1s1/2  1/2  -1   1    -392.03721915      2023733.384     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268533      -180157.932    -0.998
   3   2s1/2  1/2  -1   2     -42.99267693       180157.978     0.998
                                                      0.046    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673430       -30276.072    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673210       -10092.133    -0.333
   3   2p1/2 -1/2   1   5     -36.11702166       -53013.334     0.332
   3   2p3/2  1/2  -2   3     -35.59672989        10091.918     0.333
   3   2p1/2  1/2   1   2     -36.11702382        53013.541    -0.332
   3   2p3/2  3/2  -2   2     -35.59672769        30276.080     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872348       -25393.667    -1.000
   3   3s1/2  1/2  -1   3      -3.93870169        25393.653     1.000
                                                     -0.015     0.000

   3   3p3/2 -3/2  -2  14      -2.02085832        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085121        -1200.554    -0.333
   3   3p1/2 -1/2   1   5      -2.08230235        -6324.112     0.333
   3   3p3/2  1/2  -2   3      -2.02084410         1199.852     0.334
   3   3p1/2  1/2   1   3      -2.08230948         6324.817    -0.333
   3   3p3/2  3/2  -2   3      -2.02083700         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785237     -2312160.127    -0.990
   4   1s1/2  1/2  -1   1    -430.20785217      2312160.132     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297996      -209109.318    -0.998
   4   2s1/2  1/2  -1   2     -48.05295231       209109.472     0.998
                                                      0.154    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762333       -35186.588    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761610       -11729.203    -0.333
   4   2p1/2 -1/2   1   5     -40.74120312       -61882.895     0.332
   4   2p3/2  1/2  -2   2     -40.10760887        11728.531     0.333
   4   2p1/2  1/2   1   2     -40.74121019        61883.541    -0.332
   4   2p3/2  3/2  -2   2     -40.10760165        35186.614     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226275       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49219778        29942.454     1.000
                                                     -0.066     0.000

   4   3p3/2 -3/2  -2  14      -2.38511947        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509840        -1429.366    -0.332
   4   3p1/2 -1/2   1   5      -2.46180121        -7562.515     0.332
   4   3p3/2  1/2  -2   3      -2.38507735         1427.381     0.334
   4   3p1/2  1/2   1   3      -2.46182236         7564.515    -0.334
   4   3p3/2  3/2  -2   3      -2.38505631         4285.110     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469008      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40469014       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353106       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353110        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442205        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442207        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676838        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442209         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676836         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442210         3546.322     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    -355.64270306     -1761354.169    -0.992
   6   1s1/2  1/2  -1   1    -355.64270299      1761354.170     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489501      -154128.997    -0.999
   6   2s1/2  1/2  -1   2     -38.15489472       154128.998     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757822       -25846.025    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757813        -8615.346    -0.333
   6   2p1/2 -1/2   1   6     -31.71057002       -45067.308     0.332
   6   2p3/2  1/2  -2   2     -31.28757804         8615.337     0.333
   6   2p1/2  1/2   1   2     -31.71057011        45067.317    -0.332
   6   2p3/2  3/2  -2   1     -31.28757796        25846.025     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749211       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749114        21248.817     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409939        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409904         -990.930    -0.333
   6   3p1/2 -1/2   1   5      -1.70232538        -5197.957     0.333
   6   3p3/2  1/2  -2   2      -1.65409870          990.894     0.333
   6   3p1/2  1/2   1   2      -1.70232572         5197.993    -0.333
   6   3p3/2  3/2  -2   2      -1.65409836         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05007990     -2023733.520    -0.991
   7   1s1/2  1/2  -1   1    -392.05007986      2023733.519     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00588953      -180158.035    -0.998
   7   2s1/2  1/2  -1   2     -43.00589333       180158.014     0.998
                                                     -0.021     0.000

   7   2p3/2 -3/2  -2   9     -35.60989625       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989724       -10091.952    -0.333
   7   2p1/2 -1/2   1   5     -36.13018827       -53013.345     0.332
   7   2p3/2  1/2  -2   6     -35.60989823        10092.049     0.333
   7   2p1/2  1/2   1   2     -36.13018730        53013.252    -0.332
   7   2p3/2  3/2  -2   2     -35.60989922        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958684       -25408.373    -1.000
   7   3s1/2  1/2  -1   3      -3.94959661        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102256        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102573        -1201.238    -0.333
   7   3p1/2 -1/2   1   5      -2.09256043        -6330.705     0.333
   7   3p3/2  1/2  -2   3      -2.03102890         1201.552     0.333
   7   3p1/2  1/2   1   3      -2.09255724         6330.390    -0.333
   7   3p3/2  3/2  -2   3      -2.03103207         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632151     -2312161.611    -0.990
   8   1s1/2  1/2  -1   1    -430.21632174      2312161.603     0.990
                                                     -0.008     0.000

   8   2s1/2 -1/2  -1   7     -48.06093159      -209110.220    -0.998
   8   2s1/2  1/2  -1   2     -48.06098103       209109.944     0.998
                                                     -0.275     0.000

   8   2p3/2 -3/2  -2   9     -40.11561636       -35186.792    -0.998
   8   2p3/2 -1/2  -2   4     -40.11562927       -11728.322    -0.333
   8   2p1/2 -1/2   1   5     -40.74923972       -61884.091     0.332
   8   2p3/2  1/2  -2   3     -40.11564218        11729.524     0.333
   8   2p1/2  1/2   1   2     -40.74922710        61882.936    -0.332
   8   2p3/2  3/2  -2   2     -40.11565509        35186.746     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49920946       -29950.289    -1.000
   8   3s1/2  1/2  -1   3      -4.49932542        29950.409     1.000
                                                      0.120    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167340        -4287.189    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171092        -1427.301    -0.335
   8   3p1/2 -1/2   1   5      -2.46851787        -7568.821     0.334
   8   3p3/2  1/2  -2   3      -2.39174848         1430.842     0.332
   8   3p1/2  1/2   1   3      -2.46848013         7565.253    -0.332
   8   3p3/2  3/2  -2   3      -2.39178608         4287.216     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.163
                                      (S)            -0.163
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000011


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125371
                  INT       -0.0318125371     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007778
                  INT       -0.0000007778     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000180
                  INT        0.0000000180     RAT   1.0000000007
 IT   2  charge   DNS       -0.0337274166
                  INT       -0.0337274166     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006066
                  INT       -0.0000006066     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005881
                  INT       -0.0000005881     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538604
                  INT       -0.0106538604     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000197122
                  INT       -0.0000197122     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004751
                  INT        0.0000004751     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988649
                  INT        0.0087988649     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000314514
                  INT       -0.0000314514     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001049
                  INT        0.0000001049     RAT   0.9999999998
 IT   5  charge   DNS       -0.0323657109
                  INT       -0.0323657109     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000006500
                  INT       -0.0000006500     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000037
                  INT       -0.0000000037     RAT   0.9999999801
 IT   6  charge   DNS       -0.0455638886
                  INT       -0.0455638886     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000045201
                  INT       -0.0000045201     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001972
                  INT        0.0000001972     RAT   1.0000000001
 IT   7  charge   DNS       -0.0332388611
                  INT       -0.0332388611     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045465
                  INT        0.0000045465     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004598
                  INT       -0.0000004598     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159097
                  INT       -0.0135159097     RAT   1.0000000000
 IT   8  spin     DNS        0.0000439994
                  INT        0.0000439994     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000014986
                  INT       -0.0000014986     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999477
 <SCF>:     TOTDOSEF    32.7680361226  TOTDOSEFX   32.7680361226

 <CHRDNS>:  TOTNOS       8.9999999477  DQ          -0.0000000523
 <CHRDNS>:  TOTDOS      32.7680361226  TOTDOSX     32.7680361226


 *******************************************************************************

 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    0.69817274


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.7904   0.6737   -0.0002   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0036  -0.0001   0.00016 -0.00000    -0.00 cor    0.01
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0037  -0.0000   0.00016 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0028  -0.0003   0.00009  0.00000     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0029  -0.0003   0.00009  0.00000    -0.03 v+c    0.00
 E_band         2.85270055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0019  -0.0009  -0.00027  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0018  -0.0009  -0.00027  0.00001    -0.06 v+c    0.03
 E_band         3.49324351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0018  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0019  -0.0000  -0.00008  0.00000    -0.00 v+c   -0.00
 E_band         2.17286563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0028   0.0002  -0.00008 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0029   0.0001  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791102 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.16
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0016   0.00060 -0.00002    -0.01 cor   -0.16
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0016   0.00060 -0.00002     0.08 v+c   -0.08
 E_band         3.46723392 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933089 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656719237812     
 <SCF>:   QEL    21.902800502550754     
 <SCF>:   QEL    22.996358664343088     
 <SCF>:   QEL    24.076338004755225     
 <SCF>:   QEL    13.003440602887459     
 <SCF>:   QEL    21.926225448456279     
 <SCF>:   QEL    23.018115584282238     
 <SCF>:   QEL    24.098704940269911     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.7078D-06     B =  2.4284D-07
     rms-error for type  2:  V =  6.5630D-07     B =  1.0884D-06
     rms-error for type  3:  V =  3.4989D-07     B =  1.1663D-06
     rms-error for type  4:  V =  1.2004D-06     B =  2.8867D-06
     rms-error for type  5:  V =  1.3449D-06     B =  3.8297D-07
     rms-error for type  6:  V =  3.1019D-07     B =  2.0079D-06
     rms-error for type  7:  V =  9.1632D-07     B =  1.0524D-06
     rms-error for type  8:  V =  6.1567D-07     B =  7.8955D-06
     iter. 100     average:  V =  1.7078D-06     B =  7.8955D-06

     execution time for last iteration        11.144 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 100 ERR 0.171E-05 0.790E-05 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629373     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037219     2     2    core     -
          V      3  23   2  s  1/2     -42.992681     2     4    core     -
          V      3  23   2  p  1/2     -36.117023
          V      3  23   2  p  3/2     -35.596731     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207853     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052966     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741207
          Cr     4  24   2  p  3/2     -40.107613     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642703     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050080     2     2    core     -
          V      7  23   2  s  1/2     -43.005891     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216322     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060956     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749234
          Cr     8  24   2  p  3/2     -40.115636     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169401      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169384       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390523       -23340.198    -1.000
   1   2s1/2  1/2  -1   2      -6.75390505        23340.198     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470033        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470026        -1181.546    -0.333
   1   2p1/2 -1/2   1   6      -3.99702977        -6006.426     0.333
   1   2p3/2  1/2  -2   2      -3.96470019         1181.533     0.333
   1   2p1/2  1/2   1   2      -3.99702984         6006.439    -0.333
   1   2p3/2  3/2  -2   2      -3.96470012         3544.619     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    -355.62937291     -1761355.113    -0.992
   2   1s1/2  1/2  -1   1    -355.62937290      1761355.113     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040125      -154129.579    -0.999
   2   2s1/2  1/2  -1   2     -38.14040007       154129.585     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320599       -25846.330    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320567        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69620346       -45067.843     0.332
   2   2p3/2  1/2  -2   2     -31.27320536         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69620376        45067.874    -0.332
   2   2p3/2  3/2  -2   2     -31.27320505        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650364       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650024        21229.491     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411037        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410926         -989.488    -0.333
   2   3p1/2 -1/2   1   5      -1.69224427        -5190.338     0.333
   2   3p3/2  1/2  -2   2      -1.64410815          989.373     0.333
   2   3p1/2  1/2   1   2      -1.69224538         5190.454    -0.333
   2   3p3/2  3/2  -2   2      -1.64410704         2968.291     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    -392.03721935     -2023733.383    -0.991
   3   1s1/2  1/2  -1   1    -392.03721931      2023733.384     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268533      -180157.933    -0.998
   3   2s1/2  1/2  -1   2     -42.99267705       180157.978     0.998
                                                      0.046    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673432       -30276.072    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673215       -10092.131    -0.333
   3   2p1/2 -1/2   1   5     -36.11702174       -53013.336     0.332
   3   2p3/2  1/2  -2   3     -35.59672998        10091.919     0.333
   3   2p1/2  1/2   1   2     -36.11702387        53013.540    -0.332
   3   2p3/2  3/2  -2   2     -35.59672780        30276.080     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872333       -25393.667    -1.000
   3   3s1/2  1/2  -1   3      -3.93870184        25393.653     1.000
                                                     -0.014     0.000

   3   3p3/2 -3/2  -2  14      -2.02085816        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085115        -1200.549    -0.333
   3   3p1/2 -1/2   1   5      -2.08230240        -6324.117     0.333
   3   3p3/2  1/2  -2   3      -2.02084415         1199.857     0.334
   3   3p1/2  1/2   1   3      -2.08230943         6324.812    -0.333
   3   3p3/2  3/2  -2   3      -2.02083715         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785263     -2312160.128    -0.990
   4   1s1/2  1/2  -1   1    -430.20785244      2312160.132     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298001      -209109.319    -0.998
   4   2s1/2  1/2  -1   2     -48.05295247       209109.472     0.998
                                                      0.153    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762341       -35186.588    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761621       -11729.202    -0.333
   4   2p1/2 -1/2   1   5     -40.74120327       -61882.896     0.332
   4   2p3/2  1/2  -2   2     -40.10760902        11728.532     0.333
   4   2p1/2  1/2   1   2     -40.74121030        61883.540    -0.332
   4   2p3/2  3/2  -2   2     -40.10760182        35186.614     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226262       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49219791        29942.454     1.000
                                                     -0.066     0.000

   4   3p3/2 -3/2  -2  14      -2.38511934        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509836        -1429.362    -0.332
   4   3p1/2 -1/2   1   5      -2.46180126        -7562.519     0.332
   4   3p3/2  1/2  -2   3      -2.38507739         1427.385     0.334
   4   3p1/2  1/2   1   3      -2.46182232         7564.511    -0.334
   4   3p3/2  3/2  -2   3      -2.38505643         4285.110     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40469011      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40469017       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353107       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353111        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442207        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442208        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676839        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442210         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676837         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442211         3546.322     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    -355.64270317     -1761354.169    -0.992
   6   1s1/2  1/2  -1   1    -355.64270310      1761354.170     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489503      -154128.997    -0.999
   6   2s1/2  1/2  -1   1     -38.15489479       154128.998     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757825       -25846.025    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757817        -8615.346    -0.333
   6   2p1/2 -1/2   1   6     -31.71057008       -45067.309     0.332
   6   2p3/2  1/2  -2   2     -31.28757810         8615.338     0.333
   6   2p1/2  1/2   1   2     -31.71057015        45067.316    -0.332
   6   2p3/2  3/2  -2   1     -31.28757802        25846.025     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749203       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749121        21248.817     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409931        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409902         -990.927    -0.333
   6   3p1/2 -1/2   1   5      -1.70232541        -5197.960     0.333
   6   3p3/2  1/2  -2   2      -1.65409873          990.897     0.333
   6   3p1/2  1/2   1   2      -1.70232570         5197.990    -0.333
   6   3p3/2  3/2  -2   2      -1.65409844         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008003     -2023733.520    -0.991
   7   1s1/2  1/2  -1   1    -392.05007999      2023733.520     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00588958      -180158.035    -0.998
   7   2s1/2  1/2  -1   2     -43.00589338       180158.014     0.998
                                                     -0.021     0.000

   7   2p3/2 -3/2  -2   9     -35.60989631       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989730       -10091.952    -0.333
   7   2p1/2 -1/2   1   5     -36.13018833       -53013.345     0.332
   7   2p3/2  1/2  -2   6     -35.60989829        10092.049     0.333
   7   2p1/2  1/2   1   2     -36.13018736        53013.252    -0.332
   7   2p3/2  3/2  -2   2     -35.60989928        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958683       -25408.373    -1.000
   7   3s1/2  1/2  -1   3      -3.94959661        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102256        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102573        -1201.238    -0.333
   7   3p1/2 -1/2   1   5      -2.09256043        -6330.705     0.333
   7   3p3/2  1/2  -2   3      -2.03102890         1201.552     0.333
   7   3p1/2  1/2   1   3      -2.09255724         6330.390    -0.333
   7   3p3/2  3/2  -2   3      -2.03103208         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632176     -2312161.612    -0.990
   8   1s1/2  1/2  -1   1    -430.21632199      2312161.604     0.990
                                                     -0.008     0.000

   8   2s1/2 -1/2  -1   7     -48.06093199      -209110.219    -0.998
   8   2s1/2  1/2  -1   2     -48.06098084       209109.946     0.998
                                                     -0.272     0.000

   8   2p3/2 -3/2  -2   9     -40.11561671       -35186.792    -0.998
   8   2p3/2 -1/2  -2   4     -40.11562946       -11728.329    -0.333
   8   2p1/2 -1/2   1   5     -40.74923976       -61884.084     0.332
   8   2p3/2  1/2  -2   3     -40.11564222        11729.517     0.333
   8   2p1/2  1/2   1   2     -40.74922729        61882.943    -0.332
   8   2p3/2  3/2  -2   2     -40.11565497        35186.746     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49921017       -29950.290    -1.000
   8   3s1/2  1/2  -1   3      -4.49932472        29950.409     1.000
                                                      0.119    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167408        -4287.189    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171115        -1427.322    -0.334
   8   3p1/2 -1/2   1   5      -2.46851764        -7568.800     0.334
   8   3p3/2  1/2  -2   3      -2.39174825         1430.820     0.332
   8   3p1/2  1/2   1   3      -2.46848036         7565.275    -0.332
   8   3p3/2  3/2  -2   3      -2.39178539         4287.216     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.161
                                      (S)            -0.161
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000011


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125367
                  INT       -0.0318125367     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007663
                  INT       -0.0000007663     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000179
                  INT        0.0000000179     RAT   1.0000000013
 IT   2  charge   DNS       -0.0337274167
                  INT       -0.0337274167     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000005679
                  INT       -0.0000005679     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005808
                  INT       -0.0000005808     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538608
                  INT       -0.0106538608     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000194684
                  INT       -0.0000194684     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004707
                  INT        0.0000004707     RAT   1.0000000001
 IT   4  charge   DNS        0.0087988654
                  INT        0.0087988654     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000311789
                  INT       -0.0000311789     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001032
                  INT        0.0000001032     RAT   1.0000000003
 IT   5  charge   DNS       -0.0323657109
                  INT       -0.0323657109     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000006397
                  INT       -0.0000006397     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000035
                  INT       -0.0000000035     RAT   0.9999999904
 IT   6  charge   DNS       -0.0455638880
                  INT       -0.0455638880     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000044390
                  INT       -0.0000044390     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001958
                  INT        0.0000001958     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388613
                  INT       -0.0332388613     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045618
                  INT        0.0000045618     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004558
                  INT       -0.0000004558     RAT   1.0000000001
 IT   8  charge   DNS       -0.0135159099
                  INT       -0.0135159099     RAT   1.0000000000
 IT   8  spin     DNS        0.0000435354
                  INT        0.0000435354     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000014817
                  INT       -0.0000014817     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999296
 <SCF>:     TOTDOSEF    32.7680360136  TOTDOSEFX   32.7680360136

 <CHRDNS>:  TOTNOS       8.9999999296  DQ          -0.0000000704
 <CHRDNS>:  TOTDOS      32.7680360136  TOTDOSX     32.7680360136


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000007 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69817275


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0002   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0036  -0.0000   0.00016 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0037  -0.0000   0.00016 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0028  -0.0003   0.00009  0.00000     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0029  -0.0003   0.00009  0.00000    -0.03 v+c    0.00
 E_band         2.85270054 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0019  -0.0009  -0.00027  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0018  -0.0009  -0.00027  0.00001    -0.06 v+c    0.03
 E_band         3.49324354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273565 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0018  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0019  -0.0000  -0.00008  0.00000    -0.00 v+c   -0.00
 E_band         2.17286565 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0028   0.0002  -0.00008 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0029   0.0001  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791102 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.16
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0016   0.00059 -0.00002    -0.01 cor   -0.16
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0016   0.00059 -0.00002     0.08 v+c   -0.08
 E_band         3.46723393 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933091 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656673399671     
 <SCF>:   QEL    21.902800491571014     
 <SCF>:   QEL    22.996358638839393     
 <SCF>:   QEL    24.076338040953779     
 <SCF>:   QEL    13.003440653298842     
 <SCF>:   QEL    21.926225477170860     
 <SCF>:   QEL    23.018115575457262     
 <SCF>:   QEL    24.098704937338059     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.3452D-06     B =  2.5686D-07
     rms-error for type  2:  V =  7.1502D-07     B =  9.6147D-07
     rms-error for type  3:  V =  3.1046D-07     B =  9.6005D-07
     rms-error for type  4:  V =  6.7652D-07     B =  3.0911D-06
     rms-error for type  5:  V =  1.1706D-06     B =  3.5946D-07
     rms-error for type  6:  V =  4.4934D-07     B =  1.5374D-06
     rms-error for type  7:  V =  6.7604D-07     B =  9.2941D-07
     rms-error for type  8:  V =  6.9121D-07     B =  7.5946D-06
     iter. 101     average:  V =  1.3452D-06     B =  7.5946D-06

     execution time for last iteration        11.027 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 101 ERR 0.135E-05 0.759E-05 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037221     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207856     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741208
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642704     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216325     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115637     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169401      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169385       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390512       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390495        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470023        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470017        -1181.546    -0.333
   1   2p1/2 -1/2   1   6      -3.99702969        -6006.427     0.333
   1   2p3/2  1/2  -2   5      -3.96470010         1181.534     0.333
   1   2p1/2  1/2   1   2      -3.99702975         6006.439    -0.333
   1   2p3/2  3/2  -2   2      -3.96470003         3544.619     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    -355.62937489     -1761355.115    -0.992
   2   1s1/2  1/2  -1   1    -355.62937489      1761355.115     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040188      -154129.581    -0.999
   2   2s1/2  1/2  -1   2     -38.14040077       154129.587     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320676       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320647        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69620428       -45067.845     0.332
   2   2p3/2  1/2  -2   2     -31.27320618         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69620457        45067.874    -0.332
   2   2p3/2  3/2  -2   1     -31.27320588        25846.332     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650351       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650033        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411024        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410920         -989.484    -0.333
   2   3p1/2 -1/2   1   5      -1.69224429        -5190.342     0.333
   2   3p3/2  1/2  -2   2      -1.64410817          989.377     0.333
   2   3p1/2  1/2   1   2      -1.69224533         5190.450    -0.333
   2   3p3/2  3/2  -2   2      -1.64410713         2968.291     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    -392.03722144     -2023733.385    -0.991
   3   1s1/2  1/2  -1   1    -392.03722140      2023733.386     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268592      -180157.936    -0.998
   3   2s1/2  1/2  -1   2     -42.99267786       180157.980     0.998
                                                      0.044    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673509       -30276.073    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673298       -10092.129    -0.333
   3   2p1/2 -1/2   1   5     -36.11702264       -53013.340     0.332
   3   2p3/2  1/2  -2   3     -35.59673086        10091.922     0.333
   3   2p1/2  1/2   1   2     -36.11702471        53013.538    -0.332
   3   2p3/2  3/2  -2   2     -35.59672874        30276.081     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872303       -25393.668    -1.000
   3   3s1/2  1/2  -1   3      -3.93870209        25393.654     1.000
                                                     -0.014     0.000

   3   3p3/2 -3/2  -2  14      -2.02085787        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085104        -1200.540    -0.333
   3   3p1/2 -1/2   1   5      -2.08230247        -6324.126     0.333
   3   3p3/2  1/2  -2   3      -2.02084422         1199.866     0.334
   3   3p1/2  1/2   1   3      -2.08230932         6324.804    -0.333
   3   3p3/2  3/2  -2   3      -2.02083740         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785625     -2312160.131    -0.990
   4   1s1/2  1/2  -1   1    -430.20785606      2312160.136     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298106      -209109.325    -0.998
   4   2s1/2  1/2  -1   2     -48.05295405       209109.475     0.998
                                                      0.150    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762478       -35186.589    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761772       -11729.196    -0.333
   4   2p1/2 -1/2   1   5     -40.74120493       -61882.904     0.332
   4   2p3/2  1/2  -2   2     -40.10761066        11728.539     0.333
   4   2p1/2  1/2   1   2     -40.74121183        61883.536    -0.332
   4   2p3/2  3/2  -2   2     -40.10760360        35186.615     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226203       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49219853        29942.456     1.000
                                                     -0.065     0.000

   4   3p3/2 -3/2  -2  14      -2.38511877        -4285.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509818        -1429.344    -0.332
   4   3p1/2 -1/2   1   5      -2.46180147        -7562.538     0.332
   4   3p3/2  1/2  -2   3      -2.38507760         1427.403     0.334
   4   3p1/2  1/2   1   3      -2.46182214         7564.493    -0.334
   4   3p3/2  3/2  -2   3      -2.38505703         4285.110     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468997      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40469003       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353101       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353105        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442201        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442202        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676833        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442204         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676831         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442205         3546.322     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    -355.64270453     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270446      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489533      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489526       154128.999     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757867       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757864        -8615.343    -0.333
   6   2p1/2 -1/2   1   6     -31.71057060       -45067.312     0.332
   6   2p3/2  1/2  -2   2     -31.28757861         8615.340     0.333
   6   2p1/2  1/2   1   2     -31.71057063        45067.315    -0.332
   6   2p3/2  3/2  -2   1     -31.28757858        25846.026     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749174       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749143        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409903        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409891         -990.918    -0.333
   6   3p1/2 -1/2   1   5      -1.70232546        -5197.969     0.333
   6   3p3/2  1/2  -2   6      -1.65409878          990.906     0.333
   6   3p1/2  1/2   1   2      -1.70232558         5197.981    -0.333
   6   3p3/2  3/2  -2   2      -1.65409866         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008167     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008164      2023733.521     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589006      -180158.037    -0.998
   7   2s1/2  1/2  -1   2     -43.00589395       180158.015     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -35.60989692       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989793       -10091.951    -0.333
   7   2p1/2 -1/2   1   5     -36.13018900       -53013.347     0.332
   7   2p3/2  1/2  -2   6     -35.60989895        10092.050     0.333
   7   2p1/2  1/2   1   2     -36.13018801        53013.252    -0.332
   7   2p3/2  3/2  -2   2     -35.60989996        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958670       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959670        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102243        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102568        -1201.235    -0.333
   7   3p1/2 -1/2   1   5      -2.09256045        -6330.709     0.333
   7   3p3/2  1/2  -2   3      -2.03102892         1201.555     0.333
   7   3p1/2  1/2   1   3      -2.09255719         6330.386    -0.333
   7   3p3/2  3/2  -2   3      -2.03103217         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632507     -2312161.615    -0.990
   8   1s1/2  1/2  -1   1    -430.21632530      2312161.607     0.990
                                                     -0.008     0.000

   8   2s1/2 -1/2  -1   7     -48.06093416      -209110.217    -0.998
   8   2s1/2  1/2  -1   2     -48.06098095       209109.956     0.998
                                                     -0.261     0.000

   8   2p3/2 -3/2  -2   9     -40.11561889       -35186.792    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563111       -11728.355    -0.333
   8   2p1/2 -1/2   1   5     -40.74924090       -61884.062     0.332
   8   2p3/2  1/2  -2   3     -40.11564333        11729.492     0.333
   8   2p1/2  1/2   1   2     -40.74922895        61882.969    -0.332
   8   2p3/2  3/2  -2   2     -40.11565555        35186.748     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49921258       -29950.293    -1.000
   8   3s1/2  1/2  -1   3      -4.49932230        29950.407     1.000
                                                      0.114    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167644        -4287.190    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171194        -1427.396    -0.334
   8   3p1/2 -1/2   1   5      -2.46851686        -7568.726     0.334
   8   3p3/2  1/2  -2   3      -2.39174748         1430.746     0.332
   8   3p1/2  1/2   1   3      -2.46848115         7565.350    -0.332
   8   3p3/2  3/2  -2   3      -2.39178305         4287.215     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.154
                                      (S)            -0.154
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000011


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125325
                  INT       -0.0318125325     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007313
                  INT       -0.0000007313     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000174
                  INT        0.0000000174     RAT   0.9999999984
 IT   2  charge   DNS       -0.0337274467
                  INT       -0.0337274467     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000004107
                  INT       -0.0000004107     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005583
                  INT       -0.0000005583     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538743
                  INT       -0.0106538743     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000187547
                  INT       -0.0000187547     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004608
                  INT        0.0000004608     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988731
                  INT        0.0087988731     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000302194
                  INT       -0.0000302194     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000997
                  INT        0.0000000997     RAT   1.0000000001
 IT   5  charge   DNS       -0.0323657092
                  INT       -0.0323657092     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000006066
                  INT       -0.0000006066     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000032
                  INT       -0.0000000032     RAT   1.0000000049
 IT   6  charge   DNS       -0.0455638905
                  INT       -0.0455638905     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000041943
                  INT       -0.0000041943     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001918
                  INT        0.0000001918     RAT   1.0000000001
 IT   7  charge   DNS       -0.0332388586
                  INT       -0.0332388586     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046223
                  INT        0.0000046223     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004436
                  INT       -0.0000004436     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159012
                  INT       -0.0135159012     RAT   1.0000000000
 IT   8  spin     DNS        0.0000419328
                  INT        0.0000419328     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000014236
                  INT       -0.0000014236     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999987721
 <SCF>:     TOTDOSEF    32.7680449926  TOTDOSEFX   32.7680449926

 <CHRDNS>:  TOTNOS       8.9999987721  DQ          -0.0000012279
 <CHRDNS>:  TOTDOS      32.7680449926  TOTDOSX     32.7680449926


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000123 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69817278


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0002   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0034  -0.0000   0.00016 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0036  -0.0000   0.00016 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0027  -0.0003   0.00008  0.00000     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8213   4.9964   -0.0028  -0.0003   0.00008  0.00000    -0.03 v+c    0.00
 E_band         2.85270070 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5783   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0018  -0.0009  -0.00027  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0018  -0.0009  -0.00027  0.00001    -0.06 v+c    0.03
 E_band         3.49324369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0018  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0018  -0.0000  -0.00008  0.00000    -0.00 v+c   -0.00
 E_band         2.17286581 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0027   0.0002  -0.00008 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0028   0.0001  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.09 s     -0.15
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0015   0.00056 -0.00002    -0.01 cor   -0.15
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0015   0.00056 -0.00002     0.08 v+c   -0.08
 E_band         3.46723411 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933120 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656582027488     
 <SCF>:   QEL    21.902800419648116     
 <SCF>:   QEL    22.996358669761094     
 <SCF>:   QEL    24.076337999727386     
 <SCF>:   QEL    13.003440757940194     
 <SCF>:   QEL    21.926225540924001     
 <SCF>:   QEL    23.018115608365985     
 <SCF>:   QEL    24.098704941294713     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  9.5078D-07     B =  3.3337D-07
     rms-error for type  2:  V =  4.2226D-07     B =  6.1782D-07
     rms-error for type  3:  V =  9.4859D-07     B =  9.3878D-07
     rms-error for type  4:  V =  3.6148D-07     B =  3.4610D-06
     rms-error for type  5:  V =  1.0112D-06     B =  3.5654D-07
     rms-error for type  6:  V =  4.8640D-07     B =  9.9732D-08
     rms-error for type  7:  V =  3.8842D-07     B =  4.0313D-07
     rms-error for type  8:  V =  6.6941D-07     B =  6.7191D-06
     iter. 102     average:  V =  1.0112D-06     B =  6.7191D-06

     execution time for last iteration        11.050 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 102 ERR 0.101E-05 0.672E-05 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629376     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140402     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696205
          Ti     2  22   2  p  3/2     -31.273207     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037222     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207857     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107615     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115638     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169403      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169388       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390508       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390492        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470020        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470013        -1181.546    -0.333
   1   2p1/2 -1/2   1   6      -3.99702966        -6006.427     0.333
   1   2p3/2  1/2  -2   5      -3.96470007         1181.534     0.333
   1   2p1/2  1/2   1   2      -3.99702972         6006.439    -0.333
   1   2p3/2  3/2  -2   2      -3.96470000         3544.619     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    -355.62937559     -1761355.116    -0.992
   2   1s1/2  1/2  -1   1    -355.62937559      1761355.116     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040209      -154129.582    -0.999
   2   2s1/2  1/2  -1   2     -38.14040102       154129.588     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320702       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320674        -8615.458    -0.333
   2   2p1/2 -1/2   1   5     -31.69620457       -45067.846     0.332
   2   2p3/2  1/2  -2   2     -31.27320646         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69620485        45067.874    -0.332
   2   2p3/2  3/2  -2   1     -31.27320618        25846.332     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650344       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650038        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411016        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410917         -989.482    -0.333
   2   3p1/2 -1/2   1   5      -1.69224430        -5190.345     0.333
   2   3p3/2  1/2  -2   2      -1.64410817          989.379     0.333
   2   3p1/2  1/2   1   2      -1.69224529         5190.448    -0.333
   2   3p3/2  3/2  -2   2      -1.64410718         2968.291     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03722217     -2023733.386    -0.991
   3   1s1/2  1/2  -1   1    -392.03722214      2023733.387     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268604      -180157.937    -0.998
   3   2s1/2  1/2  -1   2     -42.99267823       180157.980     0.998
                                                      0.043    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673529       -30276.073    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673324       -10092.126    -0.333
   3   2p1/2 -1/2   1   5     -36.11702297       -53013.343     0.332
   3   2p3/2  1/2  -2   3     -35.59673119        10091.926     0.333
   3   2p1/2  1/2   1   2     -36.11702498        53013.536    -0.332
   3   2p3/2  3/2  -2   2     -35.59672914        30276.081     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872268       -25393.668    -1.000
   3   3s1/2  1/2  -1   3      -3.93870241        25393.654     1.000
                                                     -0.014     0.000

   3   3p3/2 -3/2  -2  14      -2.02085753        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085092        -1200.529    -0.333
   3   3p1/2 -1/2   1   5      -2.08230257        -6324.137     0.333
   3   3p3/2  1/2  -2   3      -2.02084431         1199.877     0.334
   3   3p1/2  1/2   1   3      -2.08230919         6324.793    -0.333
   3   3p3/2  3/2  -2   3      -2.02083771         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (S)             0.030
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785751     -2312160.132    -0.990
   4   1s1/2  1/2  -1   1    -430.20785733      2312160.137     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298138      -209109.327    -0.998
   4   2s1/2  1/2  -1   2     -48.05295464       209109.476     0.998
                                                      0.149    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762522       -35186.590    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761823       -11729.193    -0.333
   4   2p1/2 -1/2   1   5     -40.74120552       -61882.908     0.332
   4   2p3/2  1/2  -2   2     -40.10761124        11728.542     0.333
   4   2p1/2  1/2   1   2     -40.74121235        61883.533    -0.332
   4   2p3/2  3/2  -2   2     -40.10760425        35186.615     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226170       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49219884        29942.456     1.000
                                                     -0.064     0.000

   4   3p3/2 -3/2  -2  14      -2.38511845        -4285.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509807        -1429.334    -0.332
   4   3p1/2 -1/2   1   5      -2.46180156        -7562.548     0.332
   4   3p3/2  1/2  -2   3      -2.38507769         1427.413     0.334
   4   3p1/2  1/2   1   3      -2.46182203         7564.484    -0.334
   4   3p3/2  3/2  -2   3      -2.38505733         4285.110     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468990      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468996       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353096       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353100        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442196        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442197        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676828        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442199         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676826         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442200         3546.322     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    -355.64270499     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270492      1761354.172     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489540      -154129.000    -0.999
   6   2s1/2  1/2  -1   1     -38.15489543       154128.999     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28757878       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757878        -8615.342    -0.333
   6   2p1/2 -1/2   1   6     -31.71057077       -45067.313     0.332
   6   2p3/2  1/2  -2   2     -31.28757878         8615.342     0.333
   6   2p1/2  1/2   1   2     -31.71057077        45067.314    -0.332
   6   2p3/2  3/2  -2   1     -31.28757878        25846.026     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749157       -21248.817    -1.000
   6   3s1/2  1/2  -1   1      -3.38749156        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409885        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409883         -990.913    -0.333
   6   3p1/2 -1/2   1   5      -1.70232549        -5197.974     0.333
   6   3p3/2  1/2  -2   7      -1.65409881          990.911     0.333
   6   3p1/2  1/2   1   2      -1.70232551         5197.976    -0.333
   6   3p3/2  3/2  -2   2      -1.65409879         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008224     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008220      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589023      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00589413       180158.016     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -35.60989713       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989815       -10091.951    -0.333
   7   2p1/2 -1/2   1   5     -36.13018922       -53013.347     0.332
   7   2p3/2  1/2  -2   6     -35.60989916        10092.050     0.333
   7   2p1/2  1/2   1   2     -36.13018822        53013.252    -0.332
   7   2p3/2  3/2  -2   2     -35.60990018        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958667       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959670        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102240        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102565        -1201.234    -0.333
   7   3p1/2 -1/2   1   5      -2.09256044        -6330.709     0.333
   7   3p3/2  1/2  -2   3      -2.03102891         1201.556     0.333
   7   3p1/2  1/2   1   3      -2.09255717         6330.386    -0.333
   7   3p3/2  3/2  -2   3      -2.03103217         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632622     -2312161.616    -0.990
   8   1s1/2  1/2  -1   1    -430.21632644      2312161.609     0.990
                                                     -0.007     0.000

   8   2s1/2 -1/2  -1   7     -48.06093522      -209110.215    -0.998
   8   2s1/2  1/2  -1   2     -48.06098066       209109.962     0.998
                                                     -0.253     0.000

   8   2p3/2 -3/2  -2   9     -40.11561990       -35186.792    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563176       -11728.371    -0.333
   8   2p1/2 -1/2   1   5     -40.74924121       -61884.047     0.332
   8   2p3/2  1/2  -2   3     -40.11564363        11729.476     0.333
   8   2p1/2  1/2   1   2     -40.74922960        61882.985    -0.332
   8   2p3/2  3/2  -2   2     -40.11565549        35186.749     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49921416       -29950.295    -1.000
   8   3s1/2  1/2  -1   3      -4.49932071        29950.406     1.000
                                                      0.111    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167797        -4287.190    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171245        -1427.444    -0.334
   8   3p1/2 -1/2   1   5      -2.46851633        -7568.678     0.334
   8   3p3/2  1/2  -2   3      -2.39174696         1430.697     0.332
   8   3p1/2  1/2   1   3      -2.46848166         7565.399    -0.332
   8   3p3/2  3/2  -2   3      -2.39178150         4287.215     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.149
                                      (S)            -0.150
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000010


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125352
                  INT       -0.0318125352     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007058
                  INT       -0.0000007058     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000171
                  INT        0.0000000171     RAT   0.9999999999
 IT   2  charge   DNS       -0.0337274298
                  INT       -0.0337274298     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000003274
                  INT       -0.0000003274     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005419
                  INT       -0.0000005419     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538655
                  INT       -0.0106538655     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000182149
                  INT       -0.0000182149     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004511
                  INT        0.0000004511     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988680
                  INT        0.0087988680     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000295973
                  INT       -0.0000295973     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000960
                  INT        0.0000000960     RAT   1.0000000003
 IT   5  charge   DNS       -0.0323657106
                  INT       -0.0323657106     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005838
                  INT       -0.0000005838     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000027
                  INT       -0.0000000027     RAT   1.0000000072
 IT   6  charge   DNS       -0.0455638864
                  INT       -0.0455638864     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000040185
                  INT       -0.0000040185     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001888
                  INT        0.0000001888     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388592
                  INT       -0.0332388592     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046531
                  INT        0.0000046531     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004345
                  INT       -0.0000004345     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159081
                  INT       -0.0135159081     RAT   1.0000000000
 IT   8  spin     DNS        0.0000408852
                  INT        0.0000408852     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000013854
                  INT       -0.0000013854     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993943
 <SCF>:     TOTDOSEF    32.7680373595  TOTDOSEFX   32.7680373595

 <CHRDNS>:  TOTNOS       8.9999993943  DQ          -0.0000006057
 <CHRDNS>:  TOTDOS      32.7680373595  TOTDOSX     32.7680373595


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000061 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69817280


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516603 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0002   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0034  -0.0000   0.00015 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0035  -0.0000   0.00015 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0026  -0.0003   0.00008  0.00000     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0027  -0.0003   0.00008  0.00000    -0.03 v+c    0.00
 E_band         2.85270078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0018  -0.0009  -0.00027  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0017  -0.0009  -0.00027  0.00001    -0.06 v+c    0.03
 E_band         3.49324377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273583 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0017  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0018  -0.0000  -0.00008  0.00000    -0.00 v+c   -0.00
 E_band         2.17286587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0027   0.0002  -0.00007 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0027   0.0001  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.81791128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.09 s     -0.15
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0015   0.00055 -0.00002    -0.01 cor   -0.15
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0015   0.00055 -0.00002     0.08 v+c   -0.07
 E_band         3.46723420 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933133 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656569391918     
 <SCF>:   QEL    21.902800430383238     
 <SCF>:   QEL    22.996358690326883     
 <SCF>:   QEL    24.076337985179173     
 <SCF>:   QEL    13.003440753205043     
 <SCF>:   QEL    21.926225540299686     
 <SCF>:   QEL    23.018115601997302     
 <SCF>:   QEL    24.098704959808007     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.2408D-06     B =  4.1792D-07
     rms-error for type  2:  V =  5.4928D-07     B =  5.8210D-07
     rms-error for type  3:  V =  1.2910D-06     B =  7.1979D-07
     rms-error for type  4:  V =  6.1352D-07     B =  3.8254D-06
     rms-error for type  5:  V =  1.2245D-06     B =  3.2771D-07
     rms-error for type  6:  V =  4.8797D-07     B =  8.3346D-07
     rms-error for type  7:  V =  4.0963D-07     B =  1.6395D-07
     rms-error for type  8:  V =  4.4990D-07     B =  6.1486D-06
     iter. 103     average:  V =  1.2910D-06     B =  6.1486D-06

     execution time for last iteration        11.222 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 103 ERR 0.129E-05 0.615E-05 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629376     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140402     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696205
          Ti     2  22   2  p  3/2     -31.273207     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037222     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207858     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107615     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749236
          Cr     8  24   2  p  3/2     -40.115638     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169400      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169385       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390506       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390490        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470018        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470011        -1181.546    -0.333
   1   2p1/2 -1/2   1   6      -3.99702964        -6006.427     0.333
   1   2p3/2  1/2  -2   5      -3.96470005         1181.534     0.333
   1   2p1/2  1/2   1   2      -3.99702970         6006.439    -0.333
   1   2p3/2  3/2  -2   2      -3.96469998         3544.619     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    -355.62937579     -1761355.116    -0.992
   2   1s1/2  1/2  -1   1    -355.62937579      1761355.116     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040213      -154129.582    -0.999
   2   2s1/2  1/2  -1   2     -38.14040108       154129.588     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320709       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320681        -8615.458    -0.333
   2   2p1/2 -1/2   1   5     -31.69620465       -45067.846     0.332
   2   2p3/2  1/2  -2   2     -31.27320654         8615.430     0.333
   2   2p1/2  1/2   1   2     -31.69620492        45067.874    -0.332
   2   2p3/2  3/2  -2   1     -31.27320626        25846.332     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650340       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650040        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411012        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410915         -989.481    -0.333
   2   3p1/2 -1/2   1   5      -1.69224430        -5190.346     0.333
   2   3p3/2  1/2  -2   2      -1.64410817          989.380     0.333
   2   3p1/2  1/2   1   2      -1.69224527         5190.447    -0.333
   2   3p3/2  3/2  -2   2      -1.64410720         2968.291     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03722240     -2023733.386    -0.991
   3   1s1/2  1/2  -1   1    -392.03722236      2023733.387     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268607      -180157.938    -0.998
   3   2s1/2  1/2  -1   2     -42.99267833       180157.981     0.998
                                                      0.043    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673535       -30276.073    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673332       -10092.125    -0.333
   3   2p1/2 -1/2   1   5     -36.11702307       -53013.344     0.332
   3   2p3/2  1/2  -2   2     -35.59673129        10091.927     0.333
   3   2p1/2  1/2   1   2     -36.11702506        53013.535    -0.332
   3   2p3/2  3/2  -2   2     -35.59672926        30276.081     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872257       -25393.668    -1.000
   3   3s1/2  1/2  -1   3      -3.93870250        25393.654     1.000
                                                     -0.014     0.000

   3   3p3/2 -3/2  -2  14      -2.02085743        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085088        -1200.526    -0.333
   3   3p1/2 -1/2   1   5      -2.08230259        -6324.140     0.333
   3   3p3/2  1/2  -2   3      -2.02084434         1199.880     0.334
   3   3p1/2  1/2   1   3      -2.08230916         6324.790    -0.333
   3   3p3/2  3/2  -2   3      -2.02083780         3600.607     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (S)             0.030
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000005

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785789     -2312160.133    -0.990
   4   1s1/2  1/2  -1   1    -430.20785771      2312160.137     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298142      -209109.328    -0.998
   4   2s1/2  1/2  -1   2     -48.05295483       209109.476     0.998
                                                      0.148    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762530       -35186.590    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761836       -11729.191    -0.333
   4   2p1/2 -1/2   1   5     -40.74120569       -61882.910     0.332
   4   2p3/2  1/2  -2   2     -40.10761141        11728.544     0.333
   4   2p1/2  1/2   1   2     -40.74121248        61883.532    -0.332
   4   2p3/2  3/2  -2   2     -40.10760446        35186.615     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226151       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49219902        29942.457     1.000
                                                     -0.064     0.000

   4   3p3/2 -3/2  -2  14      -2.38511827        -4285.125    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509800        -1429.328    -0.332
   4   3p1/2 -1/2   1   5      -2.46180162        -7562.554     0.332
   4   3p3/2  1/2  -2   3      -2.38507775         1427.419     0.334
   4   3p1/2  1/2   1   3      -2.46182197         7564.478    -0.334
   4   3p3/2  3/2  -2   3      -2.38505750         4285.110     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468987      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468993       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353094       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353099        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442194        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442196        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676826        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442197         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676825         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442199         3546.322     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    -355.64270514     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270507      1761354.172     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489542      -154129.000    -0.999
   6   2s1/2  1/2  -1   1     -38.15489548       154128.999     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28757882       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757882        -8615.342    -0.333
   6   2p1/2 -1/2   1   6     -31.71057082       -45067.314     0.332
   6   2p3/2  1/2  -2   2     -31.28757883         8615.342     0.333
   6   2p1/2  1/2   1   2     -31.71057082        45067.313    -0.332
   6   2p3/2  3/2  -2   1     -31.28757884        25846.026     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749151       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749160        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409879        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409881         -990.911    -0.333
   6   3p1/2 -1/2   1   5      -1.70232550        -5197.976     0.333
   6   3p3/2  1/2  -2   2      -1.65409882          990.913     0.333
   6   3p1/2  1/2   1   2      -1.70232548         5197.974    -0.333
   6   3p3/2  3/2  -2   1      -1.65409883         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008241     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008238      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589027      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00589418       180158.016     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -35.60989719       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989821       -10091.951    -0.333
   7   2p1/2 -1/2   1   5     -36.13018928       -53013.348     0.332
   7   2p3/2  1/2  -2   6     -35.60989923        10092.050     0.333
   7   2p1/2  1/2   1   2     -36.13018828        53013.252    -0.332
   7   2p3/2  3/2  -2   2     -35.60990024        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958664       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959671        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102237        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102564        -1201.234    -0.333
   7   3p1/2 -1/2   1   5      -2.09256043        -6330.710     0.333
   7   3p3/2  1/2  -2   3      -2.03102891         1201.557     0.333
   7   3p1/2  1/2   1   3      -2.09255715         6330.385    -0.333
   7   3p3/2  3/2  -2   3      -2.03103218         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632658     -2312161.616    -0.990
   8   1s1/2  1/2  -1   1    -430.21632680      2312161.609     0.990
                                                     -0.007     0.000

   8   2s1/2 -1/2  -1   7     -48.06093562      -209110.214    -0.998
   8   2s1/2  1/2  -1   2     -48.06098048       209109.964     0.998
                                                     -0.250     0.000

   8   2p3/2 -3/2  -2   9     -40.11562026       -35186.792    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563197       -11728.378    -0.333
   8   2p1/2 -1/2   1   5     -40.74924127       -61884.040     0.332
   8   2p3/2  1/2  -2   3     -40.11564369        11729.469     0.333
   8   2p1/2  1/2   1   2     -40.74922982        61882.992    -0.332
   8   2p3/2  3/2  -2   2     -40.11565540        35186.750     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49921483       -29950.296    -1.000
   8   3s1/2  1/2  -1   3      -4.49932003        29950.405     1.000
                                                      0.109    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167862        -4287.190    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171266        -1427.465    -0.334
   8   3p1/2 -1/2   1   5      -2.46851610        -7568.657     0.334
   8   3p3/2  1/2  -2   3      -2.39174673         1430.677     0.332
   8   3p1/2  1/2   1   3      -2.46848188         7565.420    -0.332
   8   3p3/2  3/2  -2   3      -2.39178084         4287.215     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.147
                                      (S)            -0.148
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000010


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125368
                  INT       -0.0318125368     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000006959
                  INT       -0.0000006959     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000169
                  INT        0.0000000169     RAT   0.9999999995
 IT   2  charge   DNS       -0.0337274207
                  INT       -0.0337274207     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002917
                  INT       -0.0000002917     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005355
                  INT       -0.0000005355     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538611
                  INT       -0.0106538611     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000180092
                  INT       -0.0000180092     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004478
                  INT        0.0000004478     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988650
                  INT        0.0087988650     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000293196
                  INT       -0.0000293196     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000949
                  INT        0.0000000949     RAT   0.9999999998
 IT   5  charge   DNS       -0.0323657115
                  INT       -0.0323657115     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005749
                  INT       -0.0000005749     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000026
                  INT       -0.0000000026     RAT   1.0000000096
 IT   6  charge   DNS       -0.0455638847
                  INT       -0.0455638847     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000039538
                  INT       -0.0000039538     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001877
                  INT        0.0000001877     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388599
                  INT       -0.0332388599     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046631
                  INT        0.0000046631     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004310
                  INT       -0.0000004310     RAT   0.9999999999
 IT   8  charge   DNS       -0.0135159117
                  INT       -0.0135159117     RAT   1.0000000000
 IT   8  spin     DNS        0.0000404336
                  INT        0.0000404336     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000013690
                  INT       -0.0000013690     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997580
 <SCF>:     TOTDOSEF    32.7680331533  TOTDOSEFX   32.7680331533

 <CHRDNS>:  TOTNOS       8.9999997580  DQ          -0.0000002420
 <CHRDNS>:  TOTDOS      32.7680331533  TOTDOSX     32.7680331533


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000024 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69817281


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516604 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0033  -0.0000   0.00015 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0035  -0.0000   0.00015 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0026  -0.0003   0.00008  0.00000     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0027  -0.0003   0.00008  0.00000    -0.03 v+c    0.00
 E_band         2.85270080 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0018  -0.0009  -0.00026  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0017  -0.0009  -0.00026  0.00001    -0.06 v+c    0.03
 E_band         3.49324381 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273586 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0017  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0018  -0.0000  -0.00008  0.00000    -0.00 v+c   -0.00
 E_band         2.17286589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0026   0.0002  -0.00007 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0027   0.0001  -0.00007 -0.00000     0.01 v+c   -0.01
 E_band         2.81791130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.09 s     -0.15
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0014   0.00054 -0.00002    -0.01 cor   -0.15
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0015   0.00054 -0.00002     0.08 v+c   -0.07
 E_band         3.46723425 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933138 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656556936279     
 <SCF>:   QEL    21.902800416755888     
 <SCF>:   QEL    22.996358675406881     
 <SCF>:   QEL    24.076338008409273     
 <SCF>:   QEL    13.003440759758991     
 <SCF>:   QEL    21.926225531464787     
 <SCF>:   QEL    23.018115598268064     
 <SCF>:   QEL    24.098704988774703     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.3385D-06     B =  4.3973D-07
     rms-error for type  2:  V =  6.1589D-07     B =  5.8393D-07
     rms-error for type  3:  V =  1.1577D-06     B =  7.4020D-07
     rms-error for type  4:  V =  6.6370D-07     B =  3.8952D-06
     rms-error for type  5:  V =  1.1868D-06     B =  3.2502D-07
     rms-error for type  6:  V =  4.2632D-07     B =  1.0942D-06
     rms-error for type  7:  V =  4.1489D-07     B =  6.5747D-08
     rms-error for type  8:  V =  3.9544D-07     B =  5.9631D-06
     iter. 104     average:  V =  1.3385D-06     B =  5.9631D-06

     execution time for last iteration        11.045 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 104 ERR 0.134E-05 0.596E-05 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629376     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140402     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696205
          Ti     2  22   2  p  3/2     -31.273207     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037222     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207858     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107615     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702325
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749236
          Cr     8  24   2  p  3/2     -40.115638     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169400      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169386       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390507       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390491        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470018        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470012        -1181.545    -0.333
   1   2p1/2 -1/2   1   6      -3.99702964        -6006.427     0.333
   1   2p3/2  1/2  -2   5      -3.96470006         1181.534     0.333
   1   2p1/2  1/2   1   2      -3.99702971         6006.439    -0.333
   1   2p3/2  3/2  -2   2      -3.96469999         3544.619     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    -355.62937587     -1761355.116    -0.992
   2   1s1/2  1/2  -1   1    -355.62937587      1761355.116     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14040215      -154129.583    -0.999
   2   2s1/2  1/2  -1   2     -38.14040113       154129.588     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320712       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320685        -8615.458    -0.333
   2   2p1/2 -1/2   1   5     -31.69620469       -45067.847     0.332
   2   2p3/2  1/2  -2   2     -31.27320658         8615.430     0.333
   2   2p1/2  1/2   1   2     -31.69620495        45067.873    -0.332
   2   2p3/2  3/2  -2   1     -31.27320631        25846.332     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650337       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650044        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64411009        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410914         -989.480    -0.333
   2   3p1/2 -1/2   1   5      -1.69224431        -5190.347     0.333
   2   3p3/2  1/2  -2   2      -1.64410819          989.381     0.333
   2   3p1/2  1/2   1   2      -1.69224527         5190.446    -0.333
   2   3p3/2  3/2  -2   2      -1.64410724         2968.291     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    -392.03722249     -2023733.386    -0.991
   3   1s1/2  1/2  -1   1    -392.03722246      2023733.387     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268607      -180157.938    -0.998
   3   2s1/2  1/2  -1   2     -42.99267842       180157.980     0.998
                                                      0.042    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673536       -30276.074    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673336       -10092.124    -0.333
   3   2p1/2 -1/2   1   5     -36.11702313       -53013.345     0.332
   3   2p3/2  1/2  -2   2     -35.59673135        10091.928     0.333
   3   2p1/2  1/2   1   2     -36.11702510        53013.534    -0.332
   3   2p3/2  3/2  -2   2     -35.59672934        30276.081     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872247       -25393.668    -1.000
   3   3s1/2  1/2  -1   3      -3.93870262        25393.654     1.000
                                                     -0.013     0.000

   3   3p3/2 -3/2  -2  14      -2.02085732        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085085        -1200.523    -0.333
   3   3p1/2 -1/2   1   5      -2.08230264        -6324.144     0.333
   3   3p3/2  1/2  -2   3      -2.02084438         1199.884     0.333
   3   3p1/2  1/2   1   3      -2.08230913         6324.786    -0.333
   3   3p3/2  3/2  -2   3      -2.02083792         3600.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (S)             0.030
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000005

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785805     -2312160.133    -0.990
   4   1s1/2  1/2  -1   1    -430.20785788      2312160.137     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298141      -209109.329    -0.998
   4   2s1/2  1/2  -1   2     -48.05295498       209109.476     0.998
                                                      0.147    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762532       -35186.590    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761841       -11729.189    -0.333
   4   2p1/2 -1/2   1   5     -40.74120579       -61882.912     0.332
   4   2p3/2  1/2  -2   2     -40.10761151        11728.546     0.333
   4   2p1/2  1/2   1   2     -40.74121254        61883.530    -0.332
   4   2p3/2  3/2  -2   2     -40.10760460        35186.615     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226133       -29942.520    -1.000
   4   3s1/2  1/2  -1   3      -4.49219922        29942.457     1.000
                                                     -0.063     0.000

   4   3p3/2 -3/2  -2  14      -2.38511809        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509795        -1429.323    -0.333
   4   3p1/2 -1/2   1   5      -2.46180169        -7562.560     0.332
   4   3p3/2  1/2  -2   3      -2.38507782         1427.425     0.334
   4   3p1/2  1/2   1   3      -2.46182191         7564.472    -0.334
   4   3p3/2  3/2  -2   3      -2.38505770         4285.110     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468987      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468993       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353095       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353099        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442195        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442196        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676827        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442198         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676825         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442200         3546.322     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    -355.64270521     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270514      1761354.172     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489543      -154129.000    -0.999
   6   2s1/2  1/2  -1   1     -38.15489552       154128.999     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28757884       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757885        -8615.341    -0.333
   6   2p1/2 -1/2   1   6     -31.71057086       -45067.314     0.332
   6   2p3/2  1/2  -2   2     -31.28757887         8615.343     0.333
   6   2p1/2  1/2   1   2     -31.71057085        45067.313    -0.332
   6   2p3/2  3/2  -2   1     -31.28757888        25846.026     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749148       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749165        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409876        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409880         -990.910    -0.333
   6   3p1/2 -1/2   1   5      -1.70232551        -5197.977     0.333
   6   3p3/2  1/2  -2   2      -1.65409884          990.914     0.333
   6   3p1/2  1/2   1   2      -1.70232548         5197.973    -0.333
   6   3p3/2  3/2  -2   2      -1.65409887         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008250     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008246      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589030      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00589422       180158.016     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -35.60989722       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989824       -10091.951    -0.333
   7   2p1/2 -1/2   1   5     -36.13018932       -53013.348     0.332
   7   2p3/2  1/2  -2   6     -35.60989926        10092.050     0.333
   7   2p1/2  1/2   1   2     -36.13018832        53013.252    -0.332
   7   2p3/2  3/2  -2   2     -35.60990029        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958664       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959673        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102237        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102564        -1201.233    -0.333
   7   3p1/2 -1/2   1   5      -2.09256044        -6330.710     0.333
   7   3p3/2  1/2  -2   3      -2.03102892         1201.557     0.333
   7   3p1/2  1/2   1   3      -2.09255716         6330.385    -0.333
   7   3p3/2  3/2  -2   3      -2.03103220         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632674     -2312161.616    -0.990
   8   1s1/2  1/2  -1   1    -430.21632696      2312161.609     0.990
                                                     -0.007     0.000

   8   2s1/2 -1/2  -1   7     -48.06093597      -209110.212    -0.998
   8   2s1/2  1/2  -1   2     -48.06098025       209109.965     0.998
                                                     -0.247     0.000

   8   2p3/2 -3/2  -2   9     -40.11562056       -35186.791    -0.998
   8   2p3/2 -1/2  -2   4     -40.11563212       -11728.385    -0.333
   8   2p1/2 -1/2   1   5     -40.74924127       -61884.034     0.332
   8   2p3/2  1/2  -2   3     -40.11564368        11729.462     0.333
   8   2p1/2  1/2   1   2     -40.74922996        61882.999    -0.332
   8   2p3/2  3/2  -2   2     -40.11565525        35186.750     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49921551       -29950.297    -1.000
   8   3s1/2  1/2  -1   3      -4.49931935        29950.405     1.000
                                                      0.108    -0.000

   8   3p3/2 -3/2  -2  14      -2.39167929        -4287.190    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171289        -1427.485    -0.334
   8   3p1/2 -1/2   1   5      -2.46851589        -7568.636     0.334
   8   3p3/2  1/2  -2   3      -2.39174652         1430.656     0.332
   8   3p1/2  1/2   1   3      -2.46848210         7565.441    -0.332
   8   3p3/2  3/2  -2   3      -2.39178018         4287.215     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.145
                                      (S)            -0.146
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000010


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125380
                  INT       -0.0318125380     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000006856
                  INT       -0.0000006856     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000168
                  INT        0.0000000168     RAT   0.9999999997
 IT   2  charge   DNS       -0.0337274121
                  INT       -0.0337274121     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002615
                  INT       -0.0000002615     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005288
                  INT       -0.0000005288     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538569
                  INT       -0.0106538569     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000177939
                  INT       -0.0000177939     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004440
                  INT        0.0000004440     RAT   0.9999999999
 IT   4  charge   DNS        0.0087988627
                  INT        0.0087988627     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000290327
                  INT       -0.0000290327     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000936
                  INT        0.0000000936     RAT   1.0000000001
 IT   5  charge   DNS       -0.0323657121
                  INT       -0.0323657121     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005659
                  INT       -0.0000005659     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000025
                  INT       -0.0000000025     RAT   1.0000000061
 IT   6  charge   DNS       -0.0455638832
                  INT       -0.0455638832     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000038897
                  INT       -0.0000038897     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001866
                  INT        0.0000001866     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388603
                  INT       -0.0332388603     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046683
                  INT        0.0000046683     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004272
                  INT       -0.0000004272     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159149
                  INT       -0.0135159149     RAT   1.0000000000
 IT   8  spin     DNS        0.0000399742
                  INT        0.0000399742     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000013524
                  INT       -0.0000013524     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000756
 <SCF>:     TOTDOSEF    32.7680303497  TOTDOSEFX   32.7680303497

 <CHRDNS>:  TOTNOS       9.0000000756  DQ           0.0000000756
 <CHRDNS>:  TOTDOS      32.7680303497  TOTDOSX     32.7680303497


 *******************************************************************************

 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    0.69817281


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516604 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0033  -0.0000   0.00015 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0034  -0.0000   0.00015 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0026  -0.0003   0.00008  0.00000     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0027  -0.0003   0.00008  0.00000    -0.03 v+c    0.00
 E_band         2.85270079 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0018  -0.0009  -0.00026  0.00001     0.01 cor    0.09
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0017  -0.0009  -0.00026  0.00001    -0.06 v+c    0.03
 E_band         3.49324379 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0017  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0018  -0.0000  -0.00008  0.00000    -0.00 v+c   -0.00
 E_band         2.17286589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0026   0.0002  -0.00007 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0027   0.0001  -0.00007 -0.00000     0.01 v+c   -0.01
 E_band         2.81791130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.09 s     -0.15
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0014   0.00053 -0.00002    -0.01 cor   -0.15
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0014   0.00053 -0.00002     0.07 v+c   -0.07
 E_band         3.46723424 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933137 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656563758326     
 <SCF>:   QEL    21.902800423560603     
 <SCF>:   QEL    22.996358670622122     
 <SCF>:   QEL    24.076337989081559     
 <SCF>:   QEL    13.003440759018945     
 <SCF>:   QEL    21.926225542472565     
 <SCF>:   QEL    23.018115604682684     
 <SCF>:   QEL    24.098704977438189     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.1685D-06     B =  4.5326D-07
     rms-error for type  2:  V =  5.5723D-07     B =  5.8763D-07
     rms-error for type  3:  V =  1.0782D-06     B =  7.3941D-07
     rms-error for type  4:  V =  6.3406D-07     B =  3.9546D-06
     rms-error for type  5:  V =  1.1222D-06     B =  3.1946D-07
     rms-error for type  6:  V =  4.1794D-07     B =  1.2719D-06
     rms-error for type  7:  V =  3.7737D-07     B =  6.2757D-08
     rms-error for type  8:  V =  3.8731D-07     B =  5.8042D-06
     iter. 105     average:  V =  1.1685D-06     B =  5.8042D-06

     execution time for last iteration        11.038 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 105 ERR 0.117E-05 0.580E-05 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629376     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140402     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696205
          Ti     2  22   2  p  3/2     -31.273207     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037222     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207858     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107615     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115638     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169389      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169375       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390508       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390493        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470019        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470014        -1181.545    -0.333
   1   2p1/2 -1/2   1   6      -3.99702967        -6006.428     0.333
   1   2p3/2  1/2  -2   5      -3.96470008         1181.534     0.333
   1   2p1/2  1/2   1   2      -3.99702972         6006.438    -0.333
   1   2p3/2  3/2  -2   2      -3.96470002         3544.619     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    -355.62937559     -1761355.116    -0.992
   2   1s1/2  1/2  -1   1    -355.62937560      1761355.116     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14040200      -154129.583    -0.999
   2   2s1/2  1/2  -1   2     -38.14040108       154129.588     0.999
                                                      0.005    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320696       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320672        -8615.456    -0.333
   2   2p1/2 -1/2   1   5     -31.69620458       -45067.848     0.332
   2   2p3/2  1/2  -2   2     -31.27320647         8615.431     0.333
   2   2p1/2  1/2   1   2     -31.69620482        45067.872    -0.332
   2   2p3/2  3/2  -2   1     -31.27320623        25846.332     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650324       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650061        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64410997        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410911         -989.475    -0.333
   2   3p1/2 -1/2   1   5      -1.69224438        -5190.352     0.333
   2   3p3/2  1/2  -2   2      -1.64410826          989.386     0.333
   2   3p1/2  1/2   1   2      -1.69224524         5190.441    -0.333
   2   3p3/2  3/2  -2   2      -1.64410740         2968.291     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    -392.03722231     -2023733.386    -0.991
   3   1s1/2  1/2  -1   1    -392.03722228      2023733.387     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268585      -180157.939    -0.998
   3   2s1/2  1/2  -1   2     -42.99267857       180157.979     0.998
                                                      0.040    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673517       -30276.074    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673326       -10092.119    -0.333
   3   2p1/2 -1/2   1   5     -36.11702313       -53013.350     0.332
   3   2p3/2  1/2  -2   2     -35.59673135        10091.933     0.333
   3   2p1/2  1/2   1   2     -36.11702500        53013.529    -0.332
   3   2p3/2  3/2  -2   2     -35.59672944        30276.080     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872201       -25393.667    -1.000
   3   3s1/2  1/2  -1   3      -3.93870314        25393.655     1.000
                                                     -0.013     0.000

   3   3p3/2 -3/2  -2  14      -2.02085687        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085072        -1200.507    -0.333
   3   3p1/2 -1/2   1   5      -2.08230283        -6324.160     0.333
   3   3p3/2  1/2  -2   3      -2.02084457         1199.899     0.333
   3   3p1/2  1/2   1   3      -2.08230900         6324.770    -0.333
   3   3p3/2  3/2  -2   3      -2.02083842         3600.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.028
                                      (S)             0.028
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000005

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785767     -2312160.133    -0.990
   4   1s1/2  1/2  -1   1    -430.20785750      2312160.137     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298083      -209109.330    -0.998
   4   2s1/2  1/2  -1   2     -48.05295522       209109.473     0.998
                                                      0.142    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762480       -35186.590    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761810       -11729.179    -0.333
   4   2p1/2 -1/2   1   5     -40.74120569       -61882.921     0.332
   4   2p3/2  1/2  -2   2     -40.10761141        11728.556     0.333
   4   2p1/2  1/2   1   2     -40.74121223        61883.520    -0.332
   4   2p3/2  3/2  -2   2     -40.10760472        35186.615     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226038       -29942.519    -1.000
   4   3s1/2  1/2  -1   3      -4.49220020        29942.458     1.000
                                                     -0.061     0.000

   4   3p3/2 -3/2  -2  14      -2.38511717        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509765        -1429.293    -0.333
   4   3p1/2 -1/2   1   5      -2.46180202        -7562.590     0.332
   4   3p3/2  1/2  -2   3      -2.38507815         1427.454     0.334
   4   3p1/2  1/2   1   3      -2.46182161         7564.442    -0.334
   4   3p3/2  3/2  -2   3      -2.38505865         4285.110     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.085
                                      (S)             0.085
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468985      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468991       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353098       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353103        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442199        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442201        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676831        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442202         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676830         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442204         3546.322     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    -355.64270514     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270507      1761354.172     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489539      -154129.000    -0.999
   6   2s1/2  1/2  -1   1     -38.15489554       154128.999     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28757880       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757883        -8615.340    -0.333
   6   2p1/2 -1/2   1   6     -31.71057085       -45067.315     0.332
   6   2p3/2  1/2  -2   2     -31.28757886         8615.343     0.333
   6   2p1/2  1/2   1   2     -31.71057082        45067.312    -0.332
   6   2p3/2  3/2  -2   1     -31.28757889        25846.026     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749141       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749177        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409870        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409880         -990.907    -0.333
   6   3p1/2 -1/2   1   5      -1.70232557        -5197.981     0.333
   6   3p3/2  1/2  -2   6      -1.65409890          990.917     0.333
   6   3p1/2  1/2   1   2      -1.70232547         5197.970    -0.333
   6   3p3/2  3/2  -2   2      -1.65409899         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008238     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008235      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589026      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00589419       180158.016     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -35.60989717       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989820       -10091.951    -0.333
   7   2p1/2 -1/2   1   5     -36.13018928       -53013.348     0.332
   7   2p3/2  1/2  -2   6     -35.60989922        10092.051     0.333
   7   2p1/2  1/2   1   2     -36.13018827        53013.252    -0.332
   7   2p3/2  3/2  -2   2     -35.60990025        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958664       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959677        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102237        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102566        -1201.232    -0.333
   7   3p1/2 -1/2   1   5      -2.09256048        -6330.711     0.333
   7   3p3/2  1/2  -2   3      -2.03102895         1201.558     0.333
   7   3p1/2  1/2   1   3      -2.09255717         6330.384    -0.333
   7   3p3/2  3/2  -2   3      -2.03103224         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632650     -2312161.616    -0.990
   8   1s1/2  1/2  -1   1    -430.21632671      2312161.609     0.990
                                                     -0.007     0.000

   8   2s1/2 -1/2  -1   7     -48.06093713      -209110.205    -0.998
   8   2s1/2  1/2  -1   2     -48.06097886       209109.972     0.998
                                                     -0.232     0.000

   8   2p3/2 -3/2  -2   9     -40.11562143       -35186.790    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563232       -11728.416    -0.333
   8   2p1/2 -1/2   1   5     -40.74924081       -61884.004     0.332
   8   2p3/2  1/2  -2   3     -40.11564322        11729.431     0.333
   8   2p1/2  1/2   1   2     -40.74923016        61883.029    -0.332
   8   2p3/2  3/2  -2   2     -40.11565412        35186.751     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49921853       -29950.300    -1.000
   8   3s1/2  1/2  -1   3      -4.49931638        29950.401     1.000
                                                      0.101    -0.000

   8   3p3/2 -3/2  -2  14      -2.39168222        -4287.191    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171388        -1427.576    -0.334
   8   3p1/2 -1/2   1   5      -2.46851493        -7568.544     0.334
   8   3p3/2  1/2  -2   3      -2.39174558         1430.564     0.332
   8   3p1/2  1/2   1   3      -2.46848309         7565.533    -0.332
   8   3p3/2  3/2  -2   3      -2.39177730         4287.214     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.137
                                      (S)            -0.138
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000010


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125396
                  INT       -0.0318125396     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000006410
                  INT       -0.0000006410     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000160
                  INT        0.0000000160     RAT   1.0000000022
 IT   2  charge   DNS       -0.0337274015
                  INT       -0.0337274015     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001491
                  INT       -0.0000001491     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000004994
                  INT       -0.0000004994     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538521
                  INT       -0.0106538521     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000168627
                  INT       -0.0000168627     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004267
                  INT        0.0000004267     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988602
                  INT        0.0087988602     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000277277
                  INT       -0.0000277277     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000880
                  INT        0.0000000880     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323657127
                  INT       -0.0323657127     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005280
                  INT       -0.0000005280     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000020
                  INT       -0.0000000020     RAT   0.9999999687
 IT   6  charge   DNS       -0.0455638827
                  INT       -0.0455638827     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000036306
                  INT       -0.0000036306     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001820
                  INT        0.0000001820     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388616
                  INT       -0.0332388616     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046690
                  INT        0.0000046690     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004104
                  INT       -0.0000004104     RAT   0.9999999999
 IT   8  charge   DNS       -0.0135159188
                  INT       -0.0135159188     RAT   1.0000000000
 IT   8  spin     DNS        0.0000379340
                  INT        0.0000379340     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000012789
                  INT       -0.0000012789     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000004707
 <SCF>:     TOTDOSEF    32.7680280460  TOTDOSEFX   32.7680280460

 <CHRDNS>:  TOTNOS       9.0000004707  DQ           0.0000004707
 <CHRDNS>:  TOTDOS      32.7680280460  TOTDOSX     32.7680280460


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000047 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69817279


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0031  -0.0000   0.00014 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0032  -0.0000   0.00014 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0025  -0.0003   0.00007  0.00000     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0025  -0.0003   0.00007  0.00000    -0.03 v+c    0.00
 E_band         2.85270073 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.09
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0017  -0.0008  -0.00026  0.00001     0.01 cor    0.08
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0017  -0.0008  -0.00026  0.00001    -0.06 v+c    0.03
 E_band         3.49324373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0017  -0.0000  -0.00007  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0017  -0.0000  -0.00007  0.00000    -0.00 v+c   -0.00
 E_band         2.17286585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0025   0.0002  -0.00007 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0026   0.0001  -0.00007 -0.00000     0.01 v+c   -0.01
 E_band         2.81791125 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.08 s     -0.14
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0013   0.00050 -0.00002    -0.01 cor   -0.14
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0006   0.0014   0.00050 -0.00002     0.07 v+c   -0.07
 E_band         3.46723417 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933127 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656581356040     
 <SCF>:   QEL    21.902800430480521     
 <SCF>:   QEL    22.996358628669192     
 <SCF>:   QEL    24.076337998596383     
 <SCF>:   QEL    13.003440756350797     
 <SCF>:   QEL    21.926225552082830     
 <SCF>:   QEL    23.018115605980544     
 <SCF>:   QEL    24.098704963384261     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  3.7662D-07     B =  4.4702D-07
     rms-error for type  2:  V =  2.6781D-07     B =  5.3583D-07
     rms-error for type  3:  V =  2.6492D-07     B =  7.7113D-07
     rms-error for type  4:  V =  3.4474D-07     B =  4.0061D-06
     rms-error for type  5:  V =  4.5310D-07     B =  3.1479D-07
     rms-error for type  6:  V =  2.6639D-07     B =  1.5147D-06
     rms-error for type  7:  V =  1.4454D-07     B =  3.5752D-07
     rms-error for type  8:  V =  3.6068D-07     B =  5.3339D-06
     iter. 106     average:  V =  4.5310D-07     B =  5.3339D-06

     execution time for last iteration        11.041 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 106 ERR 0.453E-06 0.533E-05 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037222     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207857     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115637     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169371      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169359       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390509       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390497        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470020        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470015        -1181.544    -0.333
   1   2p1/2 -1/2   1   6      -3.99702969        -6006.428     0.333
   1   2p3/2  1/2  -2   5      -3.96470010         1181.535     0.333
   1   2p1/2  1/2   1   2      -3.99702974         6006.437    -0.333
   1   2p3/2  3/2  -2   2      -3.96470005         3544.619     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    -355.62937506     -1761355.115    -0.992
   2   1s1/2  1/2  -1   1    -355.62937507      1761355.115     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14040173      -154129.582    -0.999
   2   2s1/2  1/2  -1   2     -38.14040095       154129.587     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320666       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320646        -8615.454    -0.333
   2   2p1/2 -1/2   1   5     -31.69620436       -45067.850     0.332
   2   2p3/2  1/2  -2   2     -31.27320626         8615.433     0.333
   2   2p1/2  1/2   1   2     -31.69620456        45067.870    -0.332
   2   2p3/2  3/2  -2   1     -31.27320605        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650303       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650084        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64410976        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410905         -989.467    -0.333
   2   3p1/2 -1/2   1   5      -1.69224446        -5190.359     0.333
   2   3p3/2  1/2  -2   2      -1.64410834          989.393     0.333
   2   3p1/2  1/2   1   2      -1.69224518         5190.433    -0.333
   2   3p3/2  3/2  -2   2      -1.64410763         2968.291     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    -392.03722187     -2023733.385    -0.991
   3   1s1/2  1/2  -1   1    -392.03722185      2023733.386     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268544      -180157.940    -0.998
   3   2s1/2  1/2  -1   2     -42.99267873       180157.977     0.998
                                                      0.037    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673478       -30276.074    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673302       -10092.111    -0.333
   3   2p1/2 -1/2   1   5     -36.11702304       -53013.357     0.332
   3   2p3/2  1/2  -2   2     -35.59673127        10091.940     0.333
   3   2p1/2  1/2   1   2     -36.11702476        53013.522    -0.332
   3   2p3/2  3/2  -2   2     -35.59672951        30276.080     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872130       -25393.667    -1.000
   3   3s1/2  1/2  -1   3      -3.93870391        25393.655     1.000
                                                     -0.012     0.000

   3   3p3/2 -3/2  -2  14      -2.02085617        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085051        -1200.483    -0.333
   3   3p1/2 -1/2   1   5      -2.08230309        -6324.184     0.333
   3   3p3/2  1/2  -2   3      -2.02084484         1199.923     0.333
   3   3p1/2  1/2   1   3      -2.08230878         6324.746    -0.333
   3   3p3/2  3/2  -2   3      -2.02083917         3600.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000005

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785684     -2312160.132    -0.990
   4   1s1/2  1/2  -1   1    -430.20785669      2312160.136     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297984      -209109.333    -0.998
   4   2s1/2  1/2  -1   2     -48.05295547       209109.468     0.998
                                                      0.136    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762389       -35186.591    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761752       -11729.164    -0.333
   4   2p1/2 -1/2   1   5     -40.74120542       -61882.935     0.332
   4   2p3/2  1/2  -2   2     -40.10761116        11728.571     0.333
   4   2p1/2  1/2   1   2     -40.74121165        61883.505    -0.332
   4   2p3/2  3/2  -2   2     -40.10760479        35186.614     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225892       -29942.518    -1.000
   4   3s1/2  1/2  -1   3      -4.49220168        29942.459     1.000
                                                     -0.059     0.000

   4   3p3/2 -3/2  -2  14      -2.38511574        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509718        -1429.248    -0.333
   4   3p1/2 -1/2   1   5      -2.46180251        -7562.635     0.332
   4   3p3/2  1/2  -2   3      -2.38507864         1427.499     0.334
   4   3p1/2  1/2   1   3      -2.46182114         7564.397    -0.334
   4   3p3/2  3/2  -2   3      -2.38506010         4285.111     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.081
                                      (S)             0.081
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468980      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468987       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353102       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353107        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442202        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442204        -1182.105    -0.333
   5   2p1/2 -1/2   1   6      -4.00676835        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442206         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676833         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442208         3546.322     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    -355.64270491     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270485      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489528      -154129.000    -0.999
   6   2s1/2  1/2  -1   1     -38.15489552       154128.998     0.999
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2  10     -31.28757868       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757873        -8615.339    -0.333
   6   2p1/2 -1/2   1   6     -31.71057078       -45067.316     0.332
   6   2p3/2  1/2  -2   2     -31.28757879         8615.345     0.333
   6   2p1/2  1/2   1   2     -31.71057073        45067.311    -0.332
   6   2p3/2  3/2  -2   1     -31.28757884        25846.026     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749130       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749193        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409858        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409877         -990.902    -0.333
   6   3p1/2 -1/2   1   5      -1.70232564        -5197.985     0.333
   6   3p3/2  1/2  -2   2      -1.65409896          990.922     0.333
   6   3p1/2  1/2   1   2      -1.70232545         5197.965    -0.333
   6   3p3/2  3/2  -2   2      -1.65409916         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008208     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008205      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589013      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00589408       180158.016     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -35.60989703       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989806       -10091.950    -0.333
   7   2p1/2 -1/2   1   5     -36.13018914       -53013.348     0.332
   7   2p3/2  1/2  -2   6     -35.60989909        10092.051     0.333
   7   2p1/2  1/2   1   2     -36.13018813        53013.251    -0.332
   7   2p3/2  3/2  -2   2     -35.60990012        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958663       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959682        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102236        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102567        -1201.232    -0.333
   7   3p1/2 -1/2   1   5      -2.09256050        -6330.712     0.333
   7   3p3/2  1/2  -2   3      -2.03102898         1201.558     0.333
   7   3p1/2  1/2   1   3      -2.09255718         6330.383    -0.333
   7   3p3/2  3/2  -2   3      -2.03103229         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632590     -2312161.615    -0.990
   8   1s1/2  1/2  -1   1    -430.21632610      2312161.609     0.990
                                                     -0.006     0.000

   8   2s1/2 -1/2  -1   7     -48.06093879      -209110.193    -0.998
   8   2s1/2  1/2  -1   2     -48.06097666       209109.982     0.998
                                                     -0.211     0.000

   8   2p3/2 -3/2  -2   9     -40.11562263       -35186.788    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563252       -11728.463    -0.333
   8   2p1/2 -1/2   1   5     -40.74924001       -61883.958     0.332
   8   2p3/2  1/2  -2   2     -40.11564241        11729.384     0.333
   8   2p1/2  1/2   1   2     -40.74923034        61883.074    -0.332
   8   2p3/2  3/2  -2   2     -40.11565230        35186.753     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49922307       -29950.305    -1.000
   8   3s1/2  1/2  -1   3      -4.49931188        29950.396     1.000
                                                      0.092    -0.000

   8   3p3/2 -3/2  -2  14      -2.39168662        -4287.192    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171537        -1427.714    -0.334
   8   3p1/2 -1/2   1   5      -2.46851347        -7568.406     0.334
   8   3p3/2  1/2  -2   3      -2.39174413         1430.426     0.332
   8   3p1/2  1/2   1   3      -2.46848457         7565.673    -0.332
   8   3p3/2  3/2  -2   3      -2.39177292         4287.213     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.125
                                      (S)            -0.125
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000009


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125398
                  INT       -0.0318125398     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005738
                  INT       -0.0000005738     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000148
                  INT        0.0000000148     RAT   0.9999999943
 IT   2  charge   DNS       -0.0337273999
                  INT       -0.0337273999     RAT   1.0000000000
 IT   2  spin     DNS        0.0000000173
                  INT        0.0000000173     RAT   0.9999999993
 IT   2  orbital  DNS       -0.0000004551
                  INT       -0.0000004551     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538531
                  INT       -0.0106538531     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000154516
                  INT       -0.0000154516     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004004
                  INT        0.0000004004     RAT   0.9999999999
 IT   4  charge   DNS        0.0087988607
                  INT        0.0087988607     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000257470
                  INT       -0.0000257470     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000794
                  INT        0.0000000794     RAT   0.9999999993
 IT   5  charge   DNS       -0.0323657126
                  INT       -0.0323657126     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004709
                  INT       -0.0000004709     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000013
                  INT       -0.0000000013     RAT   1.0000000130
 IT   6  charge   DNS       -0.0455638845
                  INT       -0.0455638845     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000032399
                  INT       -0.0000032399     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001748
                  INT        0.0000001748     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388628
                  INT       -0.0332388628     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046636
                  INT        0.0000046636     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003848
                  INT       -0.0000003848     RAT   0.9999999999
 IT   8  charge   DNS       -0.0135159187
                  INT       -0.0135159187     RAT   1.0000000000
 IT   8  spin     DNS        0.0000348451
                  INT        0.0000348451     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000011678
                  INT       -0.0000011678     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000004804
 <SCF>:     TOTDOSEF    32.7680295552  TOTDOSEFX   32.7680295552

 <CHRDNS>:  TOTNOS       9.0000004804  DQ           0.0000004804
 <CHRDNS>:  TOTDOS      32.7680295552  TOTDOSX     32.7680295552


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000048 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69817278


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0029  -0.0000   0.00013 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0030  -0.0000   0.00013 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0023  -0.0003   0.00006  0.00000     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0024  -0.0003   0.00006  0.00000    -0.02 v+c    0.00
 E_band         2.85270065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.08
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0017  -0.0008  -0.00025  0.00001     0.01 cor    0.08
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0016  -0.0008  -0.00025  0.00001    -0.05 v+c    0.03
 E_band         3.49324368 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273575 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.3549   2.5929    0.0016  -0.0000  -0.00007  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0016  -0.0000  -0.00007  0.00000     0.00 v+c   -0.00
 E_band         2.17286580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0023   0.0001  -0.00007 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0024   0.0001  -0.00007 -0.00000     0.01 v+c   -0.01
 E_band         2.81791118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.08 s     -0.13
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0012   0.00045 -0.00001    -0.01 cor   -0.12
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0005   0.0012   0.00045 -0.00001     0.06 v+c   -0.06
 E_band         3.46723411 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933116 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656611979480     
 <SCF>:   QEL    21.902800469851552     
 <SCF>:   QEL    22.996358560135196     
 <SCF>:   QEL    24.076338036379898     
 <SCF>:   QEL    13.003440722674899     
 <SCF>:   QEL    21.926225536394966     
 <SCF>:   QEL    23.018115588778095     
 <SCF>:   QEL    24.098704979385491     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  7.0666D-07     B =  4.7594D-07
     rms-error for type  2:  V =  2.8657D-07     B =  6.1326D-07
     rms-error for type  3:  V =  1.3941D-06     B =  8.2888D-07
     rms-error for type  4:  V =  2.1117D-07     B =  4.1199D-06
     rms-error for type  5:  V =  4.2249D-07     B =  3.3037D-07
     rms-error for type  6:  V =  1.8034D-07     B =  1.8833D-06
     rms-error for type  7:  V =  2.7497D-07     B =  8.1841D-07
     rms-error for type  8:  V =  9.3214D-08     B =  4.6078D-06
     iter. 107     average:  V =  1.3941D-06     B =  4.6078D-06

     execution time for last iteration        11.048 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 107 ERR 0.139E-05 0.461E-05 EF  0.69817 -0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037222     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207857     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115637     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169369      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169358       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390508       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390496        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470019        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470014        -1181.544    -0.333
   1   2p1/2 -1/2   1   6      -3.99702968        -6006.428     0.333
   1   2p3/2  1/2  -2   5      -3.96470009         1181.535     0.333
   1   2p1/2  1/2   1   2      -3.99702973         6006.437    -0.333
   1   2p3/2  3/2  -2   2      -3.96470004         3544.619     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    -355.62937511     -1761355.116    -0.992
   2   1s1/2  1/2  -1   1    -355.62937512      1761355.115     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14040173      -154129.582    -0.999
   2   2s1/2  1/2  -1   2     -38.14040098       154129.587     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320667       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320648        -8615.454    -0.333
   2   2p1/2 -1/2   1   5     -31.69620438       -45067.850     0.332
   2   2p3/2  1/2  -2   2     -31.27320628         8615.434     0.333
   2   2p1/2  1/2   1   2     -31.69620458        45067.869    -0.332
   2   2p3/2  3/2  -2   1     -31.27320608        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650299       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650087        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64410972        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410904         -989.466    -0.333
   2   3p1/2 -1/2   1   5      -1.69224447        -5190.360     0.333
   2   3p3/2  1/2  -2   2      -1.64410835          989.395     0.333
   2   3p1/2  1/2   1   2      -1.69224516         5190.432    -0.333
   2   3p3/2  3/2  -2   2      -1.64410766         2968.291     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    -392.03722192     -2023733.385    -0.991
   3   1s1/2  1/2  -1   1    -392.03722190      2023733.386     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268540      -180157.940    -0.998
   3   2s1/2  1/2  -1   2     -42.99267879       180157.977     0.998
                                                      0.036    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673476       -30276.074    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673302       -10092.110    -0.333
   3   2p1/2 -1/2   1   5     -36.11702307       -53013.358     0.332
   3   2p3/2  1/2  -2   2     -35.59673129        10091.941     0.333
   3   2p1/2  1/2   1   2     -36.11702476        53013.520    -0.332
   3   2p3/2  3/2  -2   2     -35.59672956        30276.080     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872116       -25393.667    -1.000
   3   3s1/2  1/2  -1   3      -3.93870404        25393.655     1.000
                                                     -0.012     0.000

   3   3p3/2 -3/2  -2  14      -2.02085603        -3600.611    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085046        -1200.479    -0.333
   3   3p1/2 -1/2   1   5      -2.08230314        -6324.188     0.333
   3   3p3/2  1/2  -2   3      -2.02084488         1199.928     0.333
   3   3p1/2  1/2   1   3      -2.08230873         6324.742    -0.333
   3   3p3/2  3/2  -2   3      -2.02083930         3600.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000005

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785694     -2312160.132    -0.990
   4   1s1/2  1/2  -1   1    -430.20785679      2312160.136     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297975      -209109.333    -0.998
   4   2s1/2  1/2  -1   2     -48.05295561       209109.468     0.998
                                                      0.134    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762383       -35186.591    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761753       -11729.161    -0.333
   4   2p1/2 -1/2   1   5     -40.74120549       -61882.938     0.332
   4   2p3/2  1/2  -2   2     -40.10761122        11728.574     0.333
   4   2p1/2  1/2   1   2     -40.74121165        61883.502    -0.332
   4   2p3/2  3/2  -2   2     -40.10760492        35186.614     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225864       -29942.517    -1.000
   4   3s1/2  1/2  -1   3      -4.49220195        29942.459     1.000
                                                     -0.058     0.000

   4   3p3/2 -3/2  -2  14      -2.38511547        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509709        -1429.239    -0.333
   4   3p1/2 -1/2   1   5      -2.46180259        -7562.643     0.332
   4   3p3/2  1/2  -2   3      -2.38507872         1427.507     0.334
   4   3p1/2  1/2   1   3      -2.46182104         7564.389    -0.334
   4   3p3/2  3/2  -2   3      -2.38506036         4285.111     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.080
                                      (S)             0.080
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468978      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468985       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353101       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353107        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442201        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442203        -1182.105    -0.333
   5   2p1/2 -1/2   1   6      -4.00676835        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442205         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676832         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442207         3546.322     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    -355.64270495     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270489      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489528      -154129.000    -0.999
   6   2s1/2  1/2  -1   1     -38.15489553       154128.998     0.999
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2  10     -31.28757868       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757874        -8615.339    -0.333
   6   2p1/2 -1/2   1   6     -31.71057079       -45067.316     0.332
   6   2p3/2  1/2  -2   2     -31.28757880         8615.345     0.333
   6   2p1/2  1/2   1   2     -31.71057073        45067.311    -0.332
   6   2p3/2  3/2  -2   1     -31.28757886        25846.026     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749127       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749196        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409855        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409876         -990.901    -0.333
   6   3p1/2 -1/2   1   5      -1.70232565        -5197.986     0.333
   6   3p3/2  1/2  -2   2      -1.65409897          990.923     0.333
   6   3p1/2  1/2   1   2      -1.70232544         5197.964    -0.333
   6   3p3/2  3/2  -2   2      -1.65409918         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008212     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008209      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589014      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00589409       180158.016     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -35.60989704       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989807       -10091.950    -0.333
   7   2p1/2 -1/2   1   5     -36.13018915       -53013.348     0.332
   7   2p3/2  1/2  -2   6     -35.60989910        10092.051     0.333
   7   2p1/2  1/2   1   2     -36.13018815        53013.251    -0.332
   7   2p3/2  3/2  -2   2     -35.60990013        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958663       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959682        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102236        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102567        -1201.232    -0.333
   7   3p1/2 -1/2   1   5      -2.09256050        -6330.712     0.333
   7   3p3/2  1/2  -2   3      -2.03102897         1201.558     0.333
   7   3p1/2  1/2   1   3      -2.09255718         6330.383    -0.333
   7   3p3/2  3/2  -2   3      -2.03103228         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632600     -2312161.615    -0.990
   8   1s1/2  1/2  -1   1    -430.21632619      2312161.609     0.990
                                                     -0.006     0.000

   8   2s1/2 -1/2  -1   7     -48.06093916      -209110.191    -0.998
   8   2s1/2  1/2  -1   2     -48.06097634       209109.984     0.998
                                                     -0.207     0.000

   8   2p3/2 -3/2  -2   9     -40.11562293       -35186.788    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563264       -11728.472    -0.333
   8   2p1/2 -1/2   1   5     -40.74923995       -61883.950     0.332
   8   2p3/2  1/2  -2   2     -40.11564235        11729.375     0.333
   8   2p1/2  1/2   1   2     -40.74923046        61883.082    -0.332
   8   2p3/2  3/2  -2   2     -40.11565205        35186.753     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49922388       -29950.305    -1.000
   8   3s1/2  1/2  -1   3      -4.49931106        29950.396     1.000
                                                      0.090    -0.000

   8   3p3/2 -3/2  -2  14      -2.39168741        -4287.192    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171563        -1427.739    -0.334
   8   3p1/2 -1/2   1   5      -2.46851321        -7568.381     0.334
   8   3p3/2  1/2  -2   3      -2.39174387         1430.401     0.332
   8   3p1/2  1/2   1   3      -2.46848484         7565.698    -0.332
   8   3p3/2  3/2  -2   3      -2.39177213         4287.213     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.122
                                      (S)            -0.123
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000009


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125376
                  INT       -0.0318125376     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005616
                  INT       -0.0000005616     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000146
                  INT        0.0000000146     RAT   1.0000000011
 IT   2  charge   DNS       -0.0337274145
                  INT       -0.0337274145     RAT   1.0000000000
 IT   2  spin     DNS        0.0000000464
                  INT        0.0000000464     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000004469
                  INT       -0.0000004469     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538605
                  INT       -0.0106538605     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000151910
                  INT       -0.0000151910     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003954
                  INT        0.0000003954     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988650
                  INT        0.0087988650     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000253857
                  INT       -0.0000253857     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000778
                  INT        0.0000000778     RAT   1.0000000005
 IT   5  charge   DNS       -0.0323657115
                  INT       -0.0323657115     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004605
                  INT       -0.0000004605     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000012
                  INT       -0.0000000012     RAT   0.9999999839
 IT   6  charge   DNS       -0.0455638870
                  INT       -0.0455638870     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000031676
                  INT       -0.0000031676     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001733
                  INT        0.0000001733     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388619
                  INT       -0.0332388619     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046590
                  INT        0.0000046590     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003800
                  INT       -0.0000003800     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159134
                  INT       -0.0135159134     RAT   1.0000000000
 IT   8  spin     DNS        0.0000342833
                  INT        0.0000342833     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000011477
                  INT       -0.0000011477     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999067
 <SCF>:     TOTDOSEF    32.7680350179  TOTDOSEFX   32.7680350179

 <CHRDNS>:  TOTNOS       8.9999999067  DQ          -0.0000000933
 <CHRDNS>:  TOTDOS      32.7680350179  TOTDOSX     32.7680350179


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000009 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69817278


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0028  -0.0000   0.00013 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0029  -0.0000   0.00013 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0023  -0.0003   0.00006  0.00000     0.00 cor    0.03
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0023  -0.0003   0.00006  0.00000    -0.02 v+c    0.00
 E_band         2.85270067 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.08
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0017  -0.0008  -0.00025  0.00001     0.01 cor    0.08
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0016  -0.0008  -0.00025  0.00001    -0.05 v+c    0.03
 E_band         3.49324369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.3549   2.5929    0.0015   0.0000  -0.00007  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0016  -0.0000  -0.00007  0.00000     0.00 v+c   -0.00
 E_band         2.17286580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0023   0.0001  -0.00006 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0024   0.0001  -0.00007 -0.00000     0.01 v+c   -0.01
 E_band         2.81791119 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.12
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0012   0.00044 -0.00001    -0.01 cor   -0.12
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0005   0.0012   0.00044 -0.00001     0.06 v+c   -0.06
 E_band         3.46723412 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933118 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656605725920     
 <SCF>:   QEL    21.902800470528231     
 <SCF>:   QEL    22.996358565750892     
 <SCF>:   QEL    24.076338038773756     
 <SCF>:   QEL    13.003440725182420     
 <SCF>:   QEL    21.926225532978165     
 <SCF>:   QEL    23.018115588249227     
 <SCF>:   QEL    24.098704983972397     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  6.4193D-07     B =  4.9238D-07
     rms-error for type  2:  V =  2.7835D-07     B =  6.6598D-07
     rms-error for type  3:  V =  1.3250D-06     B =  8.1923D-07
     rms-error for type  4:  V =  2.5037D-07     B =  4.1735D-06
     rms-error for type  5:  V =  4.7818D-07     B =  3.2680D-07
     rms-error for type  6:  V =  1.7047D-07     B =  1.9983D-06
     rms-error for type  7:  V =  2.9389D-07     B =  9.0433D-07
     rms-error for type  8:  V =  1.4279D-07     B =  4.4413D-06
     iter. 108     average:  V =  1.3250D-06     B =  4.4413D-06

     execution time for last iteration        11.041 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 108 ERR 0.133E-05 0.444E-05 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037221     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207856     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052967     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741208
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216325     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060957     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115637     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169367      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169356       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390508       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390496        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470018        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470013        -1181.544    -0.333
   1   2p1/2 -1/2   1   6      -3.99702967        -6006.428     0.333
   1   2p3/2  1/2  -2   6      -3.96470009         1181.535     0.333
   1   2p1/2  1/2   1   2      -3.99702972         6006.437    -0.333
   1   2p3/2  3/2  -2   2      -3.96470004         3544.619     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    -355.62937472     -1761355.115    -0.992
   2   1s1/2  1/2  -1   1    -355.62937472      1761355.115     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14040157      -154129.582    -0.999
   2   2s1/2  1/2  -1   2     -38.14040085       154129.586     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320649       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320630        -8615.453    -0.333
   2   2p1/2 -1/2   1   5     -31.69620421       -45067.850     0.332
   2   2p3/2  1/2  -2   2     -31.27320611         8615.434     0.333
   2   2p1/2  1/2   1   2     -31.69620440        45067.869    -0.332
   2   2p3/2  3/2  -2   1     -31.27320592        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650294       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650091        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64410967        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410902         -989.465    -0.333
   2   3p1/2 -1/2   1   5      -1.69224448        -5190.362     0.333
   2   3p3/2  1/2  -2   2      -1.64410836          989.396     0.333
   2   3p1/2  1/2   1   2      -1.69224514         5190.431    -0.333
   2   3p3/2  3/2  -2   2      -1.64410770         2968.291     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    -392.03722142     -2023733.385    -0.991
   3   1s1/2  1/2  -1   1    -392.03722140      2023733.386     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268511      -180157.940    -0.998
   3   2s1/2  1/2  -1   2     -42.99267866       180157.976     0.998
                                                      0.036    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673445       -30276.074    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673276       -10092.108    -0.333
   3   2p1/2 -1/2   1   5     -36.11702285       -53013.360     0.332
   3   2p3/2  1/2  -2   2     -35.59673107        10091.943     0.333
   3   2p1/2  1/2   1   2     -36.11702450        53013.518    -0.332
   3   2p3/2  3/2  -2   2     -35.59672938        30276.080     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93872094       -25393.666    -1.000
   3   3s1/2  1/2  -1   3      -3.93870423        25393.655     1.000
                                                     -0.011     0.000

   3   3p3/2 -3/2  -2  14      -2.02085582        -3600.610    -1.000
   3   3p3/2 -1/2  -2   3      -2.02085037        -1200.472    -0.333
   3   3p1/2 -1/2   1   5      -2.08230318        -6324.195     0.333
   3   3p3/2  1/2  -2   3      -2.02084493         1199.934     0.333
   3   3p1/2  1/2   1   3      -2.08230865         6324.735    -0.333
   3   3p3/2  3/2  -2   3      -2.02083948         3600.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000005

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785619     -2312160.132    -0.990
   4   1s1/2  1/2  -1   1    -430.20785604      2312160.136     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297922      -209109.334    -0.998
   4   2s1/2  1/2  -1   2     -48.05295557       209109.465     0.998
                                                      0.132    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762330       -35186.591    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761712       -11729.155    -0.333
   4   2p1/2 -1/2   1   5     -40.74120520       -61882.944     0.332
   4   2p3/2  1/2  -2   2     -40.10761094        11728.580     0.333
   4   2p1/2  1/2   1   2     -40.74121125        61883.496    -0.332
   4   2p3/2  3/2  -2   2     -40.10760476        35186.613     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225805       -29942.516    -1.000
   4   3s1/2  1/2  -1   3      -4.49220250        29942.459     1.000
                                                     -0.057     0.000

   4   3p3/2 -3/2  -2  14      -2.38511489        -4285.124    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509689        -1429.222    -0.333
   4   3p1/2 -1/2   1   5      -2.46180276        -7562.661     0.332
   4   3p3/2  1/2  -2   3      -2.38507889         1427.525     0.334
   4   3p1/2  1/2   1   3      -2.46182084         7564.371    -0.334
   4   3p3/2  3/2  -2   3      -2.38506091         4285.111     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.078
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468977      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468983       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353100       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353106        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442200        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442202        -1182.105    -0.333
   5   2p1/2 -1/2   1   6      -4.00676834        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442204         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676831         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442206         3546.322     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    -355.64270462     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270456      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489518      -154129.000    -0.999
   6   2s1/2  1/2  -1   1     -38.15489540       154128.998     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28757855       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757860        -8615.339    -0.333
   6   2p1/2 -1/2   1   6     -31.71057064       -45067.316     0.332
   6   2p3/2  1/2  -2   2     -31.28757865         8615.344     0.333
   6   2p1/2  1/2   1   2     -31.71057059        45067.311    -0.332
   6   2p3/2  3/2  -2   1     -31.28757870        25846.026     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749131       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749189        21248.818     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409859        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409877         -990.903    -0.333
   6   3p1/2 -1/2   1   5      -1.70232562        -5197.984     0.333
   6   3p3/2  1/2  -2   2      -1.65409894          990.921     0.333
   6   3p1/2  1/2   1   2      -1.70232544         5197.966    -0.333
   6   3p3/2  3/2  -2   2      -1.65409911         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008174     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008171      2023733.521     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589002      -180158.037    -0.998
   7   2s1/2  1/2  -1   2     -43.00589392       180158.015     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -35.60989689       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989791       -10091.951    -0.333
   7   2p1/2 -1/2   1   5     -36.13018898       -53013.347     0.332
   7   2p3/2  1/2  -2   6     -35.60989893        10092.050     0.333
   7   2p1/2  1/2   1   2     -36.13018798        53013.252    -0.332
   7   2p3/2  3/2  -2   2     -35.60989994        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958668       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959675        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102240        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102567        -1201.233    -0.333
   7   3p1/2 -1/2   1   5      -2.09256047        -6330.710     0.333
   7   3p3/2  1/2  -2   3      -2.03102895         1201.557     0.333
   7   3p1/2  1/2   1   3      -2.09255719         6330.385    -0.333
   7   3p3/2  3/2  -2   3      -2.03103222         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632528     -2312161.614    -0.990
   8   1s1/2  1/2  -1   1    -430.21632546      2312161.609     0.990
                                                     -0.006     0.000

   8   2s1/2 -1/2  -1   7     -48.06093937      -209110.188    -0.998
   8   2s1/2  1/2  -1   2     -48.06097560       209109.986     0.998
                                                     -0.202     0.000

   8   2p3/2 -3/2  -2   9     -40.11562298       -35186.787    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563245       -11728.483    -0.333
   8   2p1/2 -1/2   1   5     -40.74923951       -61883.939     0.332
   8   2p3/2  1/2  -2   2     -40.11564191        11729.364     0.333
   8   2p1/2  1/2   1   2     -40.74923026        61883.093    -0.332
   8   2p3/2  3/2  -2   2     -40.11565137        35186.753     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49922497       -29950.306    -1.000
   8   3s1/2  1/2  -1   3      -4.49930995        29950.394     1.000
                                                      0.088    -0.000

   8   3p3/2 -3/2  -2  14      -2.39168847        -4287.193    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171597        -1427.772    -0.334
   8   3p1/2 -1/2   1   5      -2.46851283        -7568.347     0.334
   8   3p3/2  1/2  -2   3      -2.39174350         1430.367     0.332
   8   3p1/2  1/2   1   3      -2.46848518         7565.732    -0.332
   8   3p3/2  3/2  -2   3      -2.39177105         4287.213     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.119
                                      (S)            -0.120
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000008


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125379
                  INT       -0.0318125379     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005461
                  INT       -0.0000005461     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000142
                  INT        0.0000000142     RAT   1.0000000018
 IT   2  charge   DNS       -0.0337274115
                  INT       -0.0337274115     RAT   1.0000000000
 IT   2  spin     DNS        0.0000000488
                  INT        0.0000000488     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000004358
                  INT       -0.0000004358     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538585
                  INT       -0.0106538585     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000148350
                  INT       -0.0000148350     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003868
                  INT        0.0000003868     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988649
                  INT        0.0087988649     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000248082
                  INT       -0.0000248082     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000756
                  INT        0.0000000756     RAT   1.0000000007
 IT   5  charge   DNS       -0.0323657117
                  INT       -0.0323657117     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004486
                  INT       -0.0000004486     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   1.0000000156
 IT   6  charge   DNS       -0.0455638862
                  INT       -0.0455638862     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000030971
                  INT       -0.0000030971     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001710
                  INT        0.0000001710     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388618
                  INT       -0.0332388618     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045994
                  INT        0.0000045994     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003725
                  INT       -0.0000003725     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159143
                  INT       -0.0135159143     RAT   1.0000000000
 IT   8  spin     DNS        0.0000334703
                  INT        0.0000334703     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000011196
                  INT       -0.0000011196     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999957
 <SCF>:     TOTDOSEF    32.7680338287  TOTDOSEFX   32.7680338287

 <CHRDNS>:  TOTNOS       8.9999999957  DQ          -0.0000000043
 <CHRDNS>:  TOTDOS      32.7680338287  TOTDOSX     32.7680338287


 *******************************************************************************

 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    0.69817278


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0001   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0028  -0.0000   0.00012 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0029  -0.0000   0.00012 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.02
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0022  -0.0003   0.00006  0.00000     0.00 cor    0.02
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0023  -0.0003   0.00006  0.00000    -0.02 v+c    0.00
 E_band         2.85270068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.08
  p    2.5782   0.7775   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0016  -0.0008  -0.00024  0.00001     0.01 cor    0.08
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0016  -0.0008  -0.00024  0.00001    -0.05 v+c    0.03
 E_band         3.49324369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0001  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.3549   2.5929    0.0015  -0.0000  -0.00007  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0016  -0.0000  -0.00007  0.00000     0.00 v+c   -0.00
 E_band         2.17286579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0023   0.0001  -0.00006 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0023   0.0001  -0.00006 -0.00000     0.01 v+c   -0.01
 E_band         2.81791118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.12
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0012   0.00043 -0.00001    -0.01 cor   -0.12
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0005   0.0012   0.00043 -0.00001     0.06 v+c   -0.06
 E_band         3.46723412 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0001           -0.00000
 E_band         4.88933118 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656594754563     
 <SCF>:   QEL    21.902800502659993     
 <SCF>:   QEL    22.996358611092258     
 <SCF>:   QEL    24.076338038496328     
 <SCF>:   QEL    13.003440713306793     
 <SCF>:   QEL    21.926225517947731     
 <SCF>:   QEL    23.018115578431676     
 <SCF>:   QEL    24.098704975290755     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  4.5331D-07     B =  4.5097D-07
     rms-error for type  2:  V =  5.4734D-07     B =  5.9281D-07
     rms-error for type  3:  V =  7.7177D-07     B =  8.5882D-07
     rms-error for type  4:  V =  1.5161D-07     B =  4.0887D-06
     rms-error for type  5:  V =  5.0372D-07     B =  3.2512D-07
     rms-error for type  6:  V =  1.6599D-07     B =  1.5757D-06
     rms-error for type  7:  V =  2.3725D-07     B =  9.4188D-07
     rms-error for type  8:  V =  1.1100D-07     B =  4.3888D-06
     iter. 109     average:  V =  7.7177D-07     B =  4.3888D-06

     execution time for last iteration        11.039 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 109 ERR 0.772E-06 0.439E-05 EF  0.69817  0.00000 D  32.768 M   0.0001  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629374     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037220     2     2    core     -
          V      3  23   2  s  1/2     -42.992681     2     4    core     -
          V      3  23   2  p  1/2     -36.117023
          V      3  23   2  p  3/2     -35.596731     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207854     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052967     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741207
          Cr     4  24   2  p  3/2     -40.107613     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642704     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050081     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216324     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060957     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749234
          Cr     8  24   2  p  3/2     -40.115636     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169356      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169347       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390505       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390496        23340.199     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96470015        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470011        -1181.543    -0.333
   1   2p1/2 -1/2   1   6      -3.99702966        -6006.429     0.333
   1   2p3/2  1/2  -2   6      -3.96470007         1181.536     0.333
   1   2p1/2  1/2   1   2      -3.99702970         6006.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96470004         3544.619     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    -355.62937375     -1761355.114    -0.992
   2   1s1/2  1/2  -1   1    -355.62937375      1761355.114     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14040111      -154129.582    -0.999
   2   2s1/2  1/2  -1   2     -38.14040058       154129.584     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320598       -25846.330    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320585        -8615.451    -0.333
   2   2p1/2 -1/2   1   5     -31.69620380       -45067.852     0.332
   2   2p3/2  1/2  -2   2     -31.27320571         8615.436     0.333
   2   2p1/2  1/2   1   2     -31.69620394        45067.866    -0.332
   2   2p3/2  3/2  -2   1     -31.27320557        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650264       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650115        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64410938        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410890         -989.455    -0.333
   2   3p1/2 -1/2   1   5      -1.69224454        -5190.371     0.333
   2   3p3/2  1/2  -2   2      -1.64410842          989.405     0.333
   2   3p1/2  1/2   1   2      -1.69224502         5190.421    -0.333
   2   3p3/2  3/2  -2   2      -1.64410794         2968.291     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    -392.03722022     -2023733.384    -0.991
   3   1s1/2  1/2  -1   1    -392.03722020      2023733.385     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268414      -180157.941    -0.998
   3   2s1/2  1/2  -1   2     -42.99267860       180157.972     0.998
                                                      0.031    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673351       -30276.074    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673205       -10092.096    -0.333
   3   2p1/2 -1/2   1   5     -36.11702236       -53013.370     0.332
   3   2p3/2  1/2  -2   6     -35.59673060        10091.955     0.333
   3   2p1/2  1/2   1   2     -36.11702379        53013.507    -0.332
   3   2p3/2  3/2  -2   2     -35.59672915        30276.079     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871972       -25393.665    -1.000
   3   3s1/2  1/2  -1   3      -3.93870535        25393.655     1.000
                                                     -0.010     0.000

   3   3p3/2 -3/2  -2  14      -2.02085463        -3600.610    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084995        -1200.434    -0.333
   3   3p1/2 -1/2   1   5      -2.08230352        -6324.232     0.333
   3   3p3/2  1/2  -2   3      -2.02084527         1199.972     0.333
   3   3p1/2  1/2   1   3      -2.08230822         6324.697    -0.333
   3   3p3/2  3/2  -2   3      -2.02084059         3600.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.021
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000004

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785441     -2312160.130    -0.990
   4   1s1/2  1/2  -1   1    -430.20785428      2312160.134     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297735      -209109.338    -0.998
   4   2s1/2  1/2  -1   2     -48.05295603       209109.457     0.998
                                                      0.119    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762156       -35186.592    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761599       -11729.127    -0.333
   4   2p1/2 -1/2   1   5     -40.74120467       -61882.970     0.332
   4   2p3/2  1/2  -2   2     -40.10761043        11728.608     0.333
   4   2p1/2  1/2   1   2     -40.74121012        61883.468    -0.332
   4   2p3/2  3/2  -2   2     -40.10760486        35186.612     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225526       -29942.513    -1.000
   4   3s1/2  1/2  -1   3      -4.49220522        29942.461     1.000
                                                     -0.052     0.000

   4   3p3/2 -3/2  -2  14      -2.38511218        -4285.123    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509596        -1429.137    -0.333
   4   3p1/2 -1/2   1   5      -2.46180362        -7562.746     0.332
   4   3p3/2  1/2  -2   3      -2.38507975         1427.609     0.334
   4   3p1/2  1/2   1   3      -2.46181990         7564.286    -0.334
   4   3p3/2  3/2  -2   3      -2.38506355         4285.111     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.070
                                      (S)             0.070
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468968      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468975       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353097       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353103        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442197        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442199        -1182.105    -0.333
   5   2p1/2 -1/2   1   6      -4.00676830        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442201         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676828         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442204         3546.322     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    -355.64270384     -1761354.170    -0.992
   6   1s1/2  1/2  -1   1    -355.64270379      1761354.170     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489490      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489509       154128.997     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28757822       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757826        -8615.340    -0.333
   6   2p1/2 -1/2   1   6     -31.71057029       -45067.315     0.332
   6   2p3/2  1/2  -2   2     -31.28757830         8615.344     0.333
   6   2p1/2  1/2   1   2     -31.71057025        45067.311    -0.332
   6   2p3/2  3/2  -2   1     -31.28757835        25846.025     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749132       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749182        21248.817     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409860        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409875         -990.904    -0.333
   6   3p1/2 -1/2   1   5      -1.70232558        -5197.983     0.333
   6   3p3/2  1/2  -2   2      -1.65409890          990.920     0.333
   6   3p1/2  1/2   1   2      -1.70232543         5197.967    -0.333
   6   3p3/2  3/2  -2   2      -1.65409905         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008084     -2023733.521    -0.991
   7   1s1/2  1/2  -1   1    -392.05008081      2023733.520     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00588973      -180158.036    -0.998
   7   2s1/2  1/2  -1   2     -43.00589350       180158.015     0.998
                                                     -0.021     0.000

   7   2p3/2 -3/2  -2   9     -35.60989652       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989751       -10091.953    -0.333
   7   2p1/2 -1/2   1   5     -36.13018854       -53013.345     0.332
   7   2p3/2  1/2  -2   6     -35.60989849        10092.049     0.333
   7   2p1/2  1/2   1   2     -36.13018758        53013.253    -0.332
   7   2p3/2  3/2  -2   2     -35.60989948        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958681       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959655        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102253        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102570        -1201.239    -0.333
   7   3p1/2 -1/2   1   5      -2.09256039        -6330.704     0.333
   7   3p3/2  1/2  -2   3      -2.03102886         1201.551     0.333
   7   3p1/2  1/2   1   3      -2.09255721         6330.390    -0.333
   7   3p3/2  3/2  -2   3      -2.03103203         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632362     -2312161.612    -0.990
   8   1s1/2  1/2  -1   1    -430.21632378      2312161.607     0.990
                                                     -0.005     0.000

   8   2s1/2 -1/2  -1   7     -48.06094152      -209110.170    -0.998
   8   2s1/2  1/2  -1   2     -48.06097217       209109.999     0.998
                                                     -0.171     0.000

   8   2p3/2 -3/2  -2   9     -40.11562441       -35186.784    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563242       -11728.551    -0.333
   8   2p1/2 -1/2   1   5     -40.74923803       -61883.873     0.332
   8   2p3/2  1/2  -2   2     -40.11564042        11729.296     0.333
   8   2p1/2  1/2   1   2     -40.74923020        61883.157    -0.332
   8   2p3/2  3/2  -2   2     -40.11564843        35186.755     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49923147       -29950.313    -1.000
   8   3s1/2  1/2  -1   3      -4.49930339        29950.387     1.000
                                                      0.074    -0.000

   8   3p3/2 -3/2  -2  14      -2.39169478        -4287.194    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171806        -1427.971    -0.334
   8   3p1/2 -1/2   1   5      -2.46851067        -7568.147     0.334
   8   3p3/2  1/2  -2   3      -2.39174136         1430.167     0.332
   8   3p1/2  1/2   1   3      -2.46848727         7565.933    -0.332
   8   3p3/2  3/2  -2   3      -2.39176468         4287.211     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.101
                                      (S)            -0.102
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000007


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125377
                  INT       -0.0318125377     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004514
                  INT       -0.0000004514     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000123
                  INT        0.0000000123     RAT   1.0000000009
 IT   2  charge   DNS       -0.0337274143
                  INT       -0.0337274143     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001773
                  INT        0.0000001773     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003701
                  INT       -0.0000003701     RAT   1.0000000001
 IT   3  charge   DNS       -0.0106538589
                  INT       -0.0106538589     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000127337
                  INT       -0.0000127337     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003416
                  INT        0.0000003416     RAT   1.0000000001
 IT   4  charge   DNS        0.0087988669
                  INT        0.0087988669     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000216675
                  INT       -0.0000216675     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000623
                  INT        0.0000000623     RAT   1.0000000005
 IT   5  charge   DNS       -0.0323657116
                  INT       -0.0323657116     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003715
                  INT       -0.0000003715     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000003
                  INT       -0.0000000003     RAT   1.0000001484
 IT   6  charge   DNS       -0.0455638869
                  INT       -0.0455638869     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000025932
                  INT       -0.0000025932     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001582
                  INT        0.0000001582     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388620
                  INT       -0.0332388620     RAT   1.0000000000
 IT   7  spin     DNS        0.0000044119
                  INT        0.0000044119     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003314
                  INT       -0.0000003314     RAT   1.0000000001
 IT   8  charge   DNS       -0.0135159133
                  INT       -0.0135159133     RAT   1.0000000000
 IT   8  spin     DNS        0.0000288237
                  INT        0.0000288237     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000009560
                  INT       -0.0000009560     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999054
 <SCF>:     TOTDOSEF    32.7680339080  TOTDOSEFX   32.7680339080

 <CHRDNS>:  TOTNOS       8.9999999054  DQ          -0.0000000946
 <CHRDNS>:  TOTDOS      32.7680339080  TOTDOSX     32.7680339080


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000009 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69817278


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0001   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0024  -0.0000   0.00011 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0025  -0.0000   0.00010 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0019  -0.0002   0.00005  0.00000     0.00 cor    0.02
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0020  -0.0002   0.00005  0.00000    -0.02 v+c    0.00
 E_band         2.85270071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.07
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0015  -0.0007  -0.00022  0.00001     0.01 cor    0.07
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0015  -0.0007  -0.00022  0.00001    -0.05 v+c    0.03
 E_band         3.49324373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.3549   2.5929    0.0013   0.0000  -0.00006  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0014  -0.0000  -0.00006  0.00000     0.00 v+c    0.00
 E_band         2.17286577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0020   0.0001  -0.00006 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0020   0.0001  -0.00006 -0.00000     0.01 v+c   -0.00
 E_band         2.81791118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.10
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0005   0.0010   0.00037 -0.00001    -0.01 cor   -0.10
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0005   0.0010   0.00037 -0.00001     0.05 v+c   -0.05
 E_band         3.46723416 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933120 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656575247662     
 <SCF>:   QEL    21.902800476716177     
 <SCF>:   QEL    22.996358679987733     
 <SCF>:   QEL    24.076338079885371     
 <SCF>:   QEL    13.003440683692583     
 <SCF>:   QEL    21.926225457879752     
 <SCF>:   QEL    23.018115569978317     
 <SCF>:   QEL    24.098705023601969     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09871   0.09871  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  6.8077D-07     B =  4.2292D-07
     rms-error for type  2:  V =  3.8341D-07     B =  6.7761D-07
     rms-error for type  3:  V =  4.3390D-07     B =  9.6614D-07
     rms-error for type  4:  V =  4.8414D-07     B =  4.0810D-06
     rms-error for type  5:  V =  8.3995D-07     B =  3.3495D-07
     rms-error for type  6:  V =  6.6591D-07     B =  9.0809D-07
     rms-error for type  7:  V =  2.2616D-07     B =  1.3980D-06
     rms-error for type  8:  V =  7.2385D-07     B =  3.5627D-06
     iter. 110     average:  V =  8.3995D-07     B =  4.0810D-06

     execution time for last iteration        11.076 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 110 ERR 0.840E-06 0.408E-05 EF  0.69817  0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629374     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037220     2     2    core     -
          V      3  23   2  s  1/2     -42.992681     2     4    core     -
          V      3  23   2  p  1/2     -36.117023
          V      3  23   2  p  3/2     -35.596731     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207854     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052967     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741207
          Cr     4  24   2  p  3/2     -40.107613     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642704     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050081     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216324     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060957     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749234
          Cr     8  24   2  p  3/2     -40.115636     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169357      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169349       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390506       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390498        23340.199     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96470016        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470012        -1181.543    -0.333
   1   2p1/2 -1/2   1   6      -3.99702968        -6006.430     0.333
   1   2p3/2  1/2  -2   6      -3.96470009         1181.537     0.333
   1   2p1/2  1/2   1   2      -3.99702971         6006.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96470006         3544.619     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    -355.62937371     -1761355.114    -0.992
   2   1s1/2  1/2  -1   1    -355.62937371      1761355.114     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14040107      -154129.582    -0.999
   2   2s1/2  1/2  -1   2     -38.14040061       154129.584     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320595       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320583        -8615.450    -0.333
   2   2p1/2 -1/2   1   5     -31.69620380       -45067.853     0.332
   2   2p3/2  1/2  -2   2     -31.27320571         8615.437     0.333
   2   2p1/2  1/2   1   2     -31.69620392        45067.865    -0.332
   2   2p3/2  3/2  -2   1     -31.27320558        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650254       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650126        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64410928        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410887         -989.452    -0.333
   2   3p1/2 -1/2   1   5      -1.69224458        -5190.375     0.333
   2   3p3/2  1/2  -2   2      -1.64410846          989.409     0.333
   2   3p1/2  1/2   1   2      -1.69224499         5190.418    -0.333
   2   3p3/2  3/2  -2   2      -1.64410805         2968.291     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:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03722013     -2023733.384    -0.991
   3   1s1/2  1/2  -1   1    -392.03722011      2023733.385     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268393      -180157.942    -0.998
   3   2s1/2  1/2  -1   2     -42.99267873       180157.971     0.998
                                                      0.029    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673332       -30276.074    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673196       -10092.092    -0.333
   3   2p1/2 -1/2   1   5     -36.11702236       -53013.374     0.332
   3   2p3/2  1/2  -2   6     -35.59673059        10091.959     0.333
   3   2p1/2  1/2   1   2     -36.11702369        53013.502    -0.332
   3   2p3/2  3/2  -2   2     -35.59672923        30276.079     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871928       -25393.665    -1.000
   3   3s1/2  1/2  -1   3      -3.93870578        25393.656     1.000
                                                     -0.009     0.000

   3   3p3/2 -3/2  -2  14      -2.02085420        -3600.610    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084981        -1200.420    -0.333
   3   3p1/2 -1/2   1   5      -2.08230367        -6324.247     0.333
   3   3p3/2  1/2  -2   3      -2.02084541         1199.986     0.333
   3   3p1/2  1/2   1   3      -2.08230808         6324.683    -0.333
   3   3p3/2  3/2  -2   3      -2.02084102         3600.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.020
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000004

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785432     -2312160.130    -0.990
   4   1s1/2  1/2  -1   1    -430.20785420      2312160.134     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297687      -209109.341    -0.998
   4   2s1/2  1/2  -1   2     -48.05295649       209109.454     0.998
                                                      0.113    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762118       -35186.592    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761585       -11729.115    -0.333
   4   2p1/2 -1/2   1   5     -40.74120477       -61882.981     0.332
   4   2p3/2  1/2  -2   2     -40.10761053        11728.619     0.333
   4   2p1/2  1/2   1   2     -40.74120998        61883.457    -0.332
   4   2p3/2  3/2  -2   2     -40.10760520        35186.611     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225417       -29942.512    -1.000
   4   3s1/2  1/2  -1   3      -4.49220633        29942.463     1.000
                                                     -0.050     0.000

   4   3p3/2 -3/2  -2  14      -2.38511111        -4285.123    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509561        -1429.103    -0.333
   4   3p1/2 -1/2   1   5      -2.46180399        -7562.780     0.332
   4   3p3/2  1/2  -2   3      -2.38508012         1427.643     0.334
   4   3p1/2  1/2   1   3      -2.46181955         7564.252    -0.334
   4   3p3/2  3/2  -2   3      -2.38506463         4285.112     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.067
                                      (S)             0.067
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000005

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468967      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468973       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353098       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353104        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442198        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442200        -1182.105    -0.333
   5   2p1/2 -1/2   1   6      -4.00676831        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442202         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676829         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442204         3546.322     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    -355.64270378     -1761354.170    -0.992
   6   1s1/2  1/2  -1   1    -355.64270374      1761354.170     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489488      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489507       154128.997     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28757820       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757824        -8615.340    -0.333
   6   2p1/2 -1/2   1   6     -31.71057027       -45067.315     0.332
   6   2p3/2  1/2  -2   2     -31.28757828         8615.344     0.333
   6   2p1/2  1/2   1   2     -31.71057023        45067.311    -0.332
   6   2p3/2  3/2  -2   1     -31.28757833        25846.025     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749132       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749183        21248.817     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409860        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409876         -990.904    -0.333
   6   3p1/2 -1/2   1   5      -1.70232559        -5197.983     0.333
   6   3p3/2  1/2  -2   2      -1.65409891          990.920     0.333
   6   3p1/2  1/2   1   2      -1.70232543         5197.967    -0.333
   6   3p3/2  3/2  -2   2      -1.65409906         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008078     -2023733.521    -0.991
   7   1s1/2  1/2  -1   1    -392.05008075      2023733.520     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00588973      -180158.036    -0.998
   7   2s1/2  1/2  -1   2     -43.00589346       180158.015     0.998
                                                     -0.021     0.000

   7   2p3/2 -3/2  -2   9     -35.60989652       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989749       -10091.953    -0.333
   7   2p1/2 -1/2   1   5     -36.13018851       -53013.345     0.332
   7   2p3/2  1/2  -2   6     -35.60989847        10092.048     0.333
   7   2p1/2  1/2   1   2     -36.13018756        53013.253    -0.332
   7   2p3/2  3/2  -2   2     -35.60989944        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958688       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959650        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102260        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102572        -1201.241    -0.333
   7   3p1/2 -1/2   1   5      -2.09256037        -6330.703     0.333
   7   3p3/2  1/2  -2   3      -2.03102885         1201.549     0.333
   7   3p1/2  1/2   1   3      -2.09255724         6330.392    -0.333
   7   3p3/2  3/2  -2   3      -2.03103198         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632352     -2312161.612    -0.990
   8   1s1/2  1/2  -1   1    -430.21632366      2312161.608     0.990
                                                     -0.005     0.000

   8   2s1/2 -1/2  -1   7     -48.06094259      -209110.164    -0.998
   8   2s1/2  1/2  -1   2     -48.06097105       209110.005     0.998
                                                     -0.158     0.000

   8   2p3/2 -3/2  -2   9     -40.11562524       -35186.783    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563267       -11728.577    -0.333
   8   2p1/2 -1/2   1   5     -40.74923771       -61883.847     0.332
   8   2p3/2  1/2  -2   2     -40.11564010        11729.269     0.333
   8   2p1/2  1/2   1   2     -40.74923045        61883.182    -0.332
   8   2p3/2  3/2  -2   2     -40.11564753        35186.756     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49923405       -29950.316    -1.000
   8   3s1/2  1/2  -1   3      -4.49930082        29950.384     1.000
                                                      0.069    -0.000

   8   3p3/2 -3/2  -2  14      -2.39169728        -4287.195    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171890        -1428.049    -0.334
   8   3p1/2 -1/2   1   5      -2.46850984        -7568.068     0.334
   8   3p3/2  1/2  -2   3      -2.39174054         1430.089     0.332
   8   3p1/2  1/2   1   3      -2.46848811         7566.013    -0.332
   8   3p3/2  3/2  -2   3      -2.39176218         4287.210     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.094
                                      (S)            -0.094
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000007


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125386
                  INT       -0.0318125386     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004146
                  INT       -0.0000004146     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000115
                  INT        0.0000000115     RAT   1.0000000022
 IT   2  charge   DNS       -0.0337274082
                  INT       -0.0337274082     RAT   1.0000000000
 IT   2  spin     DNS        0.0000002329
                  INT        0.0000002329     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003445
                  INT       -0.0000003445     RAT   0.9999999999
 IT   3  charge   DNS       -0.0106538551
                  INT       -0.0106538551     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000119128
                  INT       -0.0000119128     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003241
                  INT        0.0000003241     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988657
                  INT        0.0087988657     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000204248
                  INT       -0.0000204248     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000574
                  INT        0.0000000574     RAT   1.0000000001
 IT   5  charge   DNS       -0.0323657120
                  INT       -0.0323657120     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003411
                  INT       -0.0000003411     RAT   1.0000000000
 IT   6  charge   DNS       -0.0455638857
                  INT       -0.0455638857     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000023940
                  INT       -0.0000023940     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001529
                  INT        0.0000001529     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388623
                  INT       -0.0332388623     RAT   1.0000000000
 IT   7  spin     DNS        0.0000043353
                  INT        0.0000043353     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003152
                  INT       -0.0000003152     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159159
                  INT       -0.0135159159     RAT   1.0000000000
 IT   8  spin     DNS        0.0000269864
                  INT        0.0000269864     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000008915
                  INT       -0.0000008915     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001558
 <SCF>:     TOTDOSEF    32.7680319318  TOTDOSEFX   32.7680319318

 <CHRDNS>:  TOTNOS       9.0000001558  DQ           0.0000001558
 <CHRDNS>:  TOTDOS      32.7680319318  TOTDOSX     32.7680319318


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000016 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69817278


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0001   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0022  -0.0000   0.00010 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0023  -0.0000   0.00010 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0018  -0.0002   0.00005  0.00000     0.00 cor    0.02
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0018  -0.0002   0.00005  0.00000    -0.02 v+c    0.00
 E_band         2.85270070 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.07
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0014  -0.0006  -0.00021  0.00001     0.00 cor    0.07
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0014  -0.0007  -0.00021  0.00001    -0.04 v+c    0.02
 E_band         3.49324370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273575 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.3549   2.5929    0.0013   0.0000  -0.00006  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0013  -0.0000  -0.00006  0.00000     0.00 v+c    0.00
 E_band         2.17286577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0019   0.0001  -0.00005 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0019   0.0001  -0.00005 -0.00000     0.01 v+c   -0.00
 E_band         2.81791117 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.09
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0004   0.0009   0.00034 -0.00001    -0.01 cor   -0.09
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0005   0.0009   0.00034 -0.00001     0.05 v+c   -0.04
 E_band         3.46723414 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933117 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656574990959     
 <SCF>:   QEL    21.902800447146564     
 <SCF>:   QEL    22.996358695270843     
 <SCF>:   QEL    24.076338052734812     
 <SCF>:   QEL    13.003440690087611     
 <SCF>:   QEL    21.926225482447439     
 <SCF>:   QEL    23.018115587863832     
 <SCF>:   QEL    24.098704999677029     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  7.6547D-07     B =  4.3055D-07
     rms-error for type  2:  V =  5.3943D-07     B =  7.6723D-07
     rms-error for type  3:  V =  7.1303D-07     B =  1.0401D-06
     rms-error for type  4:  V =  5.0451D-07     B =  4.0922D-06
     rms-error for type  5:  V =  9.6536D-07     B =  3.4347D-07
     rms-error for type  6:  V =  4.6899D-07     B =  7.7607D-07
     rms-error for type  7:  V =  2.9969D-07     B =  1.6070D-06
     rms-error for type  8:  V =  3.5661D-07     B =  3.1919D-06
     iter. 111     average:  V =  9.6536D-07     B =  4.0922D-06

     execution time for last iteration        11.045 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 111 ERR 0.965E-06 0.409E-05 EF  0.69817 -0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629374     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037220     2     2    core     -
          V      3  23   2  s  1/2     -42.992681     2     4    core     -
          V      3  23   2  p  1/2     -36.117023
          V      3  23   2  p  3/2     -35.596731     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207854     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052967     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741207
          Cr     4  24   2  p  3/2     -40.107613     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642704     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050081     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216323     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060957     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749234
          Cr     8  24   2  p  3/2     -40.115636     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169364      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169356       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390507       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390499        23340.199     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96470017        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470013        -1181.543    -0.333
   1   2p1/2 -1/2   1   6      -3.99702969        -6006.430     0.333
   1   2p3/2  1/2  -2   6      -3.96470010         1181.537     0.333
   1   2p1/2  1/2   1   2      -3.99702972         6006.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96470007         3544.619     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    -355.62937369     -1761355.114    -0.992
   2   1s1/2  1/2  -1   1    -355.62937369      1761355.114     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14040108      -154129.582    -0.999
   2   2s1/2  1/2  -1   2     -38.14040061       154129.584     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320595       -25846.330    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320583        -8615.450    -0.333
   2   2p1/2 -1/2   1   5     -31.69620381       -45067.853     0.332
   2   2p3/2  1/2  -2   2     -31.27320571         8615.437     0.333
   2   2p1/2  1/2   1   2     -31.69620393        45067.865    -0.332
   2   2p3/2  3/2  -2   1     -31.27320559        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650255       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650125        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64410929        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410887         -989.452    -0.333
   2   3p1/2 -1/2   1   5      -1.69224458        -5190.374     0.333
   2   3p3/2  1/2  -2   2      -1.64410846          989.409     0.333
   2   3p1/2  1/2   1   2      -1.69224500         5190.418    -0.333
   2   3p3/2  3/2  -2   2      -1.64410804         2968.291     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:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03722004     -2023733.384    -0.991
   3   1s1/2  1/2  -1   1    -392.03722002      2023733.385     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268386      -180157.942    -0.998
   3   2s1/2  1/2  -1   2     -42.99267871       180157.971     0.998
                                                      0.028    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673326       -30276.074    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673191       -10092.091    -0.333
   3   2p1/2 -1/2   1   5     -36.11702232       -53013.375     0.332
   3   2p3/2  1/2  -2   6     -35.59673056        10091.960     0.333
   3   2p1/2  1/2   1   2     -36.11702364        53013.502    -0.332
   3   2p3/2  3/2  -2   2     -35.59672921        30276.079     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871920       -25393.665    -1.000
   3   3s1/2  1/2  -1   3      -3.93870585        25393.656     1.000
                                                     -0.009     0.000

   3   3p3/2 -3/2  -2  14      -2.02085413        -3600.610    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084978        -1200.418    -0.333
   3   3p1/2 -1/2   1   5      -2.08230368        -6324.249     0.333
   3   3p3/2  1/2  -2   3      -2.02084543         1199.988     0.333
   3   3p1/2  1/2   1   3      -2.08230805         6324.681    -0.333
   3   3p3/2  3/2  -2   3      -2.02084108         3600.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.020
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000004

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785422     -2312160.130    -0.990
   4   1s1/2  1/2  -1   1    -430.20785409      2312160.133     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297670      -209109.341    -0.998
   4   2s1/2  1/2  -1   2     -48.05295664       209109.453     0.998
                                                      0.112    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762104       -35186.592    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761579       -11729.111    -0.333
   4   2p1/2 -1/2   1   5     -40.74120479       -61882.984     0.332
   4   2p3/2  1/2  -2   2     -40.10761055        11728.623     0.333
   4   2p1/2  1/2   1   2     -40.74120992        61883.453    -0.332
   4   2p3/2  3/2  -2   2     -40.10760531        35186.611     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225379       -29942.512    -1.000
   4   3s1/2  1/2  -1   3      -4.49220671        29942.463     1.000
                                                     -0.049     0.000

   4   3p3/2 -3/2  -2  14      -2.38511075        -4285.123    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509549        -1429.092    -0.333
   4   3p1/2 -1/2   1   5      -2.46180411        -7562.792     0.332
   4   3p3/2  1/2  -2   3      -2.38508024         1427.654     0.334
   4   3p1/2  1/2   1   3      -2.46181943         7564.240    -0.334
   4   3p3/2  3/2  -2   3      -2.38506500         4285.112     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.066
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000005

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468969      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468976       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353098       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353104        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442197        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442199        -1182.105    -0.333
   5   2p1/2 -1/2   1   6      -4.00676830        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442201         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676828         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442204         3546.322     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    -355.64270370     -1761354.170    -0.992
   6   1s1/2  1/2  -1   1    -355.64270365      1761354.170     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489488      -154128.998    -0.999
   6   2s1/2  1/2  -1   1     -38.15489502       154128.997     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28757819       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757822        -8615.340    -0.333
   6   2p1/2 -1/2   1   6     -31.71057023       -45067.314     0.332
   6   2p3/2  1/2  -2   2     -31.28757825         8615.343     0.333
   6   2p1/2  1/2   1   2     -31.71057020        45067.312    -0.332
   6   2p3/2  3/2  -2   1     -31.28757828        25846.025     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749141       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749174        21248.817     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409869        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409878         -990.907    -0.333
   6   3p1/2 -1/2   1   5      -1.70232556        -5197.980     0.333
   6   3p3/2  1/2  -2   6      -1.65409888          990.917     0.333
   6   3p1/2  1/2   1   2      -1.70232546         5197.970    -0.333
   6   3p3/2  3/2  -2   2      -1.65409898         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008069     -2023733.521    -0.991
   7   1s1/2  1/2  -1   1    -392.05008067      2023733.520     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00588975      -180158.035    -0.998
   7   2s1/2  1/2  -1   2     -43.00589341       180158.015     0.998
                                                     -0.020     0.000

   7   2p3/2 -3/2  -2   9     -35.60989652       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989748       -10091.954    -0.333
   7   2p1/2 -1/2   1   5     -36.13018848       -53013.344     0.332
   7   2p3/2  1/2  -2   6     -35.60989843        10092.047     0.333
   7   2p1/2  1/2   1   2     -36.13018754        53013.254    -0.332
   7   2p3/2  3/2  -2   2     -35.60989939        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958696       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959640        25408.381     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102268        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102575        -1201.243    -0.333
   7   3p1/2 -1/2   1   5      -2.09256034        -6330.700     0.333
   7   3p3/2  1/2  -2   3      -2.03102882         1201.547     0.333
   7   3p1/2  1/2   1   3      -2.09255726         6330.395    -0.333
   7   3p3/2  3/2  -2   3      -2.03103189         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632335     -2312161.612    -0.990
   8   1s1/2  1/2  -1   1    -430.21632349      2312161.607     0.990
                                                     -0.005     0.000

   8   2s1/2 -1/2  -1   7     -48.06094266      -209110.163    -0.998
   8   2s1/2  1/2  -1   2     -48.06097091       209110.006     0.998
                                                     -0.157     0.000

   8   2p3/2 -3/2  -2   9     -40.11562527       -35186.783    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563265       -11728.580    -0.333
   8   2p1/2 -1/2   1   5     -40.74923764       -61883.845     0.332
   8   2p3/2  1/2  -2   2     -40.11564003        11729.267     0.333
   8   2p1/2  1/2   1   2     -40.74923043        61883.185    -0.332
   8   2p3/2  3/2  -2   2     -40.11564740        35186.756     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49923429       -29950.316    -1.000
   8   3s1/2  1/2  -1   3      -4.49930058        29950.384     1.000
                                                      0.068    -0.000

   8   3p3/2 -3/2  -2  14      -2.39169752        -4287.195    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171898        -1428.056    -0.334
   8   3p1/2 -1/2   1   5      -2.46850976        -7568.060     0.334
   8   3p3/2  1/2  -2   3      -2.39174046         1430.081     0.332
   8   3p1/2  1/2   1   3      -2.46848819         7566.020    -0.332
   8   3p3/2  3/2  -2   3      -2.39176194         4287.210     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.093
                                      (S)            -0.094
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000007


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125380
                  INT       -0.0318125380     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004124
                  INT       -0.0000004124     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000114
                  INT        0.0000000114     RAT   1.0000000025
 IT   2  charge   DNS       -0.0337274119
                  INT       -0.0337274119     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001949
                  INT        0.0000001949     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003416
                  INT       -0.0000003416     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538563
                  INT       -0.0106538563     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000118117
                  INT       -0.0000118117     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003197
                  INT        0.0000003197     RAT   0.9999999999
 IT   4  charge   DNS        0.0087988672
                  INT        0.0087988672     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000201871
                  INT       -0.0000201871     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000567
                  INT        0.0000000567     RAT   1.0000000006
 IT   5  charge   DNS       -0.0323657117
                  INT       -0.0323657117     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003404
                  INT       -0.0000003404     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000002
                  INT       -0.0000000002     RAT   1.0000002169
 IT   6  charge   DNS       -0.0455638858
                  INT       -0.0455638858     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000023991
                  INT       -0.0000023991     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001512
                  INT        0.0000001512     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388619
                  INT       -0.0332388619     RAT   1.0000000000
 IT   7  spin     DNS        0.0000042508
                  INT        0.0000042508     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003119
                  INT       -0.0000003119     RAT   1.0000000000
 IT   8  charge   DNS       -0.0135159148
                  INT       -0.0135159148     RAT   1.0000000000
 IT   8  spin     DNS        0.0000267307
                  INT        0.0000267307     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000008840
                  INT       -0.0000008840     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000224
 <SCF>:     TOTDOSEF    32.7680331748  TOTDOSEFX   32.7680331748

 <CHRDNS>:  TOTNOS       9.0000000224  DQ           0.0000000224
 <CHRDNS>:  TOTDOS      32.7680331748  TOTDOSX     32.7680331748


 *******************************************************************************

 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    0.69817278


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0001   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0022  -0.0000   0.00010 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0023  -0.0000   0.00010 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0018  -0.0002   0.00005  0.00000     0.00 cor    0.02
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0018  -0.0002   0.00005  0.00000    -0.02 v+c    0.00
 E_band         2.85270071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.07
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0014  -0.0006  -0.00021  0.00001     0.00 cor    0.07
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0014  -0.0006  -0.00021  0.00001    -0.04 v+c    0.02
 E_band         3.49324369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273575 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0012   0.0000  -0.00006  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0013  -0.0000  -0.00006  0.00000     0.00 v+c    0.00
 E_band         2.17286577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0019   0.0001  -0.00005 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0019   0.0001  -0.00005 -0.00000     0.01 v+c   -0.00
 E_band         2.81791117 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.09
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0004   0.0009   0.00034 -0.00001    -0.01 cor   -0.09
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0005   0.0009   0.00034 -0.00001     0.05 v+c   -0.04
 E_band         3.46723412 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933117 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656576237764     
 <SCF>:   QEL    21.902800429620822     
 <SCF>:   QEL    22.996358725319119     
 <SCF>:   QEL    24.076338031795462     
 <SCF>:   QEL    13.003440691265359     
 <SCF>:   QEL    21.926225494465186     
 <SCF>:   QEL    23.018115595688005     
 <SCF>:   QEL    24.098704977057519     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  5.7205D-07     B =  3.7840D-07
     rms-error for type  2:  V =  6.0593D-07     B =  6.7064D-07
     rms-error for type  3:  V =  1.1872D-06     B =  1.0646D-06
     rms-error for type  4:  V =  6.2076D-07     B =  3.9910D-06
     rms-error for type  5:  V =  7.2973D-07     B =  3.2304D-07
     rms-error for type  6:  V =  2.7202D-07     B =  4.0671D-07
     rms-error for type  7:  V =  3.3683D-07     B =  1.5437D-06
     rms-error for type  8:  V =  3.1010D-07     B =  3.2383D-06
     iter. 112     average:  V =  1.1872D-06     B =  3.9910D-06

     execution time for last iteration        11.042 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 112 ERR 0.119E-05 0.399E-05 EF  0.69817 -0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629374     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037220     2     2    core     -
          V      3  23   2  s  1/2     -42.992681     2     4    core     -
          V      3  23   2  p  1/2     -36.117023
          V      3  23   2  p  3/2     -35.596731     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207854     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052967     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741207
          Cr     4  24   2  p  3/2     -40.107613     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642704     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050081     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216323     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060957     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749234
          Cr     8  24   2  p  3/2     -40.115636     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169367      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169360       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390508       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390499        23340.199     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96470017        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470014        -1181.543    -0.333
   1   2p1/2 -1/2   1   6      -3.99702969        -6006.430     0.333
   1   2p3/2  1/2  -2   6      -3.96470011         1181.537     0.333
   1   2p1/2  1/2   1   2      -3.99702973         6006.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96470007         3544.619     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    -355.62937374     -1761355.114    -0.992
   2   1s1/2  1/2  -1   1    -355.62937373      1761355.114     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14040109      -154129.582    -0.999
   2   2s1/2  1/2  -1   2     -38.14040064       154129.584     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320597       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320585        -8615.450    -0.333
   2   2p1/2 -1/2   1   5     -31.69620383       -45067.853     0.332
   2   2p3/2  1/2  -2   2     -31.27320573         8615.438     0.333
   2   2p1/2  1/2   1   2     -31.69620395        45067.865    -0.332
   2   2p3/2  3/2  -2   1     -31.27320562        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650252       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650129        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64410926        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410886         -989.451    -0.333
   2   3p1/2 -1/2   1   5      -1.69224459        -5190.375     0.333
   2   3p3/2  1/2  -2   2      -1.64410847          989.410     0.333
   2   3p1/2  1/2   1   2      -1.69224499         5190.417    -0.333
   2   3p3/2  3/2  -2   2      -1.64410807         2968.291     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:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03722007     -2023733.384    -0.991
   3   1s1/2  1/2  -1   1    -392.03722005      2023733.385     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268379      -180157.943    -0.998
   3   2s1/2  1/2  -1   2     -42.99267881       180157.970     0.998
                                                      0.027    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673321       -30276.074    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673190       -10092.089    -0.333
   3   2p1/2 -1/2   1   5     -36.11702236       -53013.377     0.332
   3   2p3/2  1/2  -2   6     -35.59673060        10091.962     0.333
   3   2p1/2  1/2   1   2     -36.11702364        53013.500    -0.332
   3   2p3/2  3/2  -2   2     -35.59672929        30276.079     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871898       -25393.665    -1.000
   3   3s1/2  1/2  -1   3      -3.93870607        25393.656     1.000
                                                     -0.009     0.000

   3   3p3/2 -3/2  -2  14      -2.02085392        -3600.610    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084971        -1200.411    -0.333
   3   3p1/2 -1/2   1   5      -2.08230375        -6324.256     0.333
   3   3p3/2  1/2  -2   3      -2.02084550         1199.995     0.333
   3   3p1/2  1/2   1   3      -2.08230798         6324.674    -0.333
   3   3p3/2  3/2  -2   3      -2.02084129         3600.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000004

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785425     -2312160.130    -0.990
   4   1s1/2  1/2  -1   1    -430.20785412      2312160.133     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297643      -209109.343    -0.998
   4   2s1/2  1/2  -1   2     -48.05295696       209109.451     0.998
                                                      0.108    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762083       -35186.592    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761574       -11729.104    -0.333
   4   2p1/2 -1/2   1   5     -40.74120489       -61882.991     0.332
   4   2p3/2  1/2  -2   2     -40.10761065        11728.630     0.333
   4   2p1/2  1/2   1   2     -40.74120987        61883.447    -0.332
   4   2p3/2  3/2  -2   2     -40.10760557        35186.611     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225311       -29942.511    -1.000
   4   3s1/2  1/2  -1   3      -4.49220739        29942.464     1.000
                                                     -0.047     0.000

   4   3p3/2 -3/2  -2  14      -2.38511008        -4285.122    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509527        -1429.071    -0.333
   4   3p1/2 -1/2   1   5      -2.46180433        -7562.813     0.332
   4   3p3/2  1/2  -2   3      -2.38508046         1427.675     0.334
   4   3p1/2  1/2   1   3      -2.46181921         7564.219    -0.334
   4   3p3/2  3/2  -2   3      -2.38506566         4285.112     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.064
                                      (S)             0.064
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000005

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468970      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468977       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353097       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353103        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442197        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442199        -1182.105    -0.333
   5   2p1/2 -1/2   1   6      -4.00676830        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442201         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676828         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442203         3546.322     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    -355.64270370     -1761354.170    -0.992
   6   1s1/2  1/2  -1   1    -355.64270366      1761354.170     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489490      -154128.998    -0.999
   6   2s1/2  1/2  -1   1     -38.15489501       154128.998     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28757820       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757822        -8615.341    -0.333
   6   2p1/2 -1/2   1   6     -31.71057023       -45067.314     0.332
   6   2p3/2  1/2  -2   2     -31.28757825         8615.343     0.333
   6   2p1/2  1/2   1   2     -31.71057021        45067.312    -0.332
   6   2p3/2  3/2  -2   1     -31.28757827        25846.025     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749145       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749170        21248.817     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409873        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409880         -990.908    -0.333
   6   3p1/2 -1/2   1   5      -1.70232554        -5197.979     0.333
   6   3p3/2  1/2  -2   6      -1.65409886          990.916     0.333
   6   3p1/2  1/2   1   2      -1.70232547         5197.971    -0.333
   6   3p3/2  3/2  -2   2      -1.65409893         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008070     -2023733.521    -0.991
   7   1s1/2  1/2  -1   1    -392.05008068      2023733.520     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00588979      -180158.035    -0.998
   7   2s1/2  1/2  -1   2     -43.00589338       180158.015     0.998
                                                     -0.020     0.000

   7   2p3/2 -3/2  -2   9     -35.60989656       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989749       -10091.955    -0.333
   7   2p1/2 -1/2   1   5     -36.13018848       -53013.343     0.332
   7   2p3/2  1/2  -2   6     -35.60989843        10092.046     0.333
   7   2p1/2  1/2   1   2     -36.13018756        53013.255    -0.332
   7   2p3/2  3/2  -2   2     -35.60989937        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958705       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959632        25408.380     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102277        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102578        -1201.246    -0.333
   7   3p1/2 -1/2   1   5      -2.09256031        -6330.697     0.333
   7   3p3/2  1/2  -2   3      -2.03102879         1201.544     0.333
   7   3p1/2  1/2   1   3      -2.09255729         6330.398    -0.333
   7   3p3/2  3/2  -2   3      -2.03103180         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632335     -2312161.612    -0.990
   8   1s1/2  1/2  -1   1    -430.21632349      2312161.607     0.990
                                                     -0.004     0.000

   8   2s1/2 -1/2  -1   7     -48.06094316      -209110.160    -0.998
   8   2s1/2  1/2  -1   2     -48.06097043       209110.009     0.998
                                                     -0.152     0.000

   8   2p3/2 -3/2  -2   9     -40.11562567       -35186.782    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563279       -11728.592    -0.333
   8   2p1/2 -1/2   1   5     -40.74923752       -61883.833     0.332
   8   2p3/2  1/2  -2   2     -40.11563991        11729.255     0.333
   8   2p1/2  1/2   1   2     -40.74923056        61883.196    -0.332
   8   2p3/2  3/2  -2   2     -40.11564703        35186.757     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49923544       -29950.317    -1.000
   8   3s1/2  1/2  -1   3      -4.49929942        29950.383     1.000
                                                      0.066    -0.000

   8   3p3/2 -3/2  -2  14      -2.39169864        -4287.195    -1.000
   8   3p3/2 -1/2  -2   3      -2.39171936        -1428.092    -0.334
   8   3p1/2 -1/2   1   5      -2.46850938        -7568.025     0.334
   8   3p3/2  1/2  -2   3      -2.39174008         1430.046     0.332
   8   3p1/2  1/2   1   3      -2.46848856         7566.056    -0.332
   8   3p3/2  3/2  -2   3      -2.39176082         4287.210     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.090
                                      (S)            -0.090
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000006


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125379
                  INT       -0.0318125379     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003970
                  INT       -0.0000003970     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000110
                  INT        0.0000000110     RAT   1.0000000039
 IT   2  charge   DNS       -0.0337274122
                  INT       -0.0337274122     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001930
                  INT        0.0000001930     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003298
                  INT       -0.0000003298     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538565
                  INT       -0.0106538565     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000114264
                  INT       -0.0000114264     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003099
                  INT        0.0000003099     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988675
                  INT        0.0087988675     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000195480
                  INT       -0.0000195480     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000544
                  INT        0.0000000544     RAT   0.9999999991
 IT   5  charge   DNS       -0.0323657116
                  INT       -0.0323657116     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003282
                  INT       -0.0000003282     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000001
                  INT       -0.0000000001     RAT   1.0000000661
 IT   6  charge   DNS       -0.0455638856
                  INT       -0.0455638856     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000023234
                  INT       -0.0000023234     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001478
                  INT        0.0000001478     RAT   1.0000000000
 IT   7  charge   DNS       -0.0332388618
                  INT       -0.0332388618     RAT   1.0000000000
 IT   7  spin     DNS        0.0000041611
                  INT        0.0000041611     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003033
                  INT       -0.0000003033     RAT   0.9999999998
 IT   8  charge   DNS       -0.0135159147
                  INT       -0.0135159147     RAT   1.0000000000
 IT   8  spin     DNS        0.0000258495
                  INT        0.0000258495     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000008542
                  INT       -0.0000008542     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999907
 <SCF>:     TOTDOSEF    32.7680334279  TOTDOSEFX   32.7680334279

 <CHRDNS>:  TOTNOS       8.9999999907  DQ          -0.0000000093
 <CHRDNS>:  TOTDOS      32.7680334279  TOTDOSX     32.7680334279


 *******************************************************************************

 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    0.69817278


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0001   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0021  -0.0000   0.00009 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0022  -0.0000   0.00009 -0.00000    -0.01 v+c   -0.01
 E_band         2.20318435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6291   0.7385   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0017  -0.0002   0.00004  0.00000     0.00 cor    0.02
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0018  -0.0002   0.00004  0.00000    -0.02 v+c    0.00
 E_band         2.85270071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.06
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0014  -0.0006  -0.00020  0.00001     0.00 cor    0.06
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0013  -0.0006  -0.00020  0.00001    -0.04 v+c    0.02
 E_band         3.49324369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273575 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0012  -0.0000  -0.00005  0.00000     0.00 cor   -0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0013  -0.0000  -0.00005  0.00000     0.00 v+c    0.00
 E_band         2.17286577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0018   0.0001  -0.00005 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0018   0.0001  -0.00005 -0.00000     0.01 v+c   -0.00
 E_band         2.81791117 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.09
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0004   0.0009   0.00032 -0.00001    -0.01 cor   -0.09
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0005   0.0009   0.00032 -0.00001     0.05 v+c   -0.04
 E_band         3.46723412 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933117 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656577283898     
 <SCF>:   QEL    21.902800442464855     
 <SCF>:   QEL    22.996358731920463     
 <SCF>:   QEL    24.076338022371232     
 <SCF>:   QEL    13.003440688823941     
 <SCF>:   QEL    21.926225499048954     
 <SCF>:   QEL    23.018115592540575     
 <SCF>:   QEL    24.098704969456705     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  4.9587D-07     B =  3.5270D-07
     rms-error for type  2:  V =  4.7139D-07     B =  6.5131D-07
     rms-error for type  3:  V =  1.2729D-06     B =  1.0939D-06
     rms-error for type  4:  V =  6.8656D-07     B =  3.9346D-06
     rms-error for type  5:  V =  6.2840D-07     B =  3.1337D-07
     rms-error for type  6:  V =  2.0280D-07     B =  3.3240D-07
     rms-error for type  7:  V =  3.1271D-07     B =  1.5848D-06
     rms-error for type  8:  V =  3.4094D-07     B =  3.1028D-06
     iter. 113     average:  V =  1.2729D-06     B =  3.9346D-06

     execution time for last iteration        11.052 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 113 ERR 0.127E-05 0.393E-05 EF  0.69817  0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037221     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207856     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052967     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741208
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642704     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710570
          Ti     6  22   2  p  3/2     -31.287578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050081     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130188
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216325     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060957     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115637     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169381      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169374       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390507       -23340.199    -1.000
   1   2s1/2  1/2  -1   2      -6.75390499        23340.199     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96470017        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470014        -1181.542    -0.333
   1   2p1/2 -1/2   1   6      -3.99702970        -6006.430     0.333
   1   2p3/2  1/2  -2   6      -3.96470011         1181.537     0.333
   1   2p1/2  1/2   1   2      -3.99702973         6006.435    -0.333
   1   2p3/2  3/2  -2   1      -3.96470008         3544.619     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    -355.62937459     -1761355.115    -0.992
   2   1s1/2  1/2  -1   1    -355.62937458      1761355.115     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14040138      -154129.583    -0.999
   2   2s1/2  1/2  -1   2     -38.14040098       154129.585     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320633       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320622        -8615.449    -0.333
   2   2p1/2 -1/2   1   5     -31.69620422       -45067.854     0.332
   2   2p3/2  1/2  -2   2     -31.27320611         8615.438     0.333
   2   2p1/2  1/2   1   2     -31.69620432        45067.865    -0.332
   2   2p3/2  3/2  -2   1     -31.27320601        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650247       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650135        21229.492     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64410922        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410885         -989.449    -0.333
   2   3p1/2 -1/2   1   5      -1.69224461        -5190.377     0.333
   2   3p3/2  1/2  -2   2      -1.64410849          989.412     0.333
   2   3p1/2  1/2   1   2      -1.69224498         5190.415    -0.333
   2   3p3/2  3/2  -2   2      -1.64410813         2968.291     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    -392.03722110     -2023733.385    -0.991
   3   1s1/2  1/2  -1   1    -392.03722109      2023733.385     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268398      -180157.945    -0.998
   3   2s1/2  1/2  -1   2     -42.99267951       180157.970     0.998
                                                      0.025    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673351       -30276.075    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673234       -10092.083    -0.333
   3   2p1/2 -1/2   1   5     -36.11702293       -53013.384     0.332
   3   2p3/2  1/2  -2   6     -35.59673117        10091.968     0.333
   3   2p1/2  1/2   1   2     -36.11702408        53013.494    -0.332
   3   2p3/2  3/2  -2   2     -35.59673000        30276.079     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871834       -25393.664    -1.000
   3   3s1/2  1/2  -1   3      -3.93870675        25393.657     1.000
                                                     -0.008     0.000

   3   3p3/2 -3/2  -2  14      -2.02085329        -3600.610    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084951        -1200.390    -0.333
   3   3p1/2 -1/2   1   5      -2.08230399        -6324.278     0.333
   3   3p3/2  1/2  -2   3      -2.02084573         1200.017     0.333
   3   3p1/2  1/2   1   3      -2.08230778         6324.652    -0.333
   3   3p3/2  3/2  -2   3      -2.02084196         3600.608     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785564     -2312160.132    -0.990
   4   1s1/2  1/2  -1   1    -430.20785553      2312160.134     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297609      -209109.350    -0.998
   4   2s1/2  1/2  -1   2     -48.05295841       209109.448     0.998
                                                      0.098    -0.000

   4   2p3/2 -3/2  -2   9     -40.10762078       -35186.594    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761616       -11729.082    -0.333
   4   2p1/2 -1/2   1   5     -40.74120578       -61883.013     0.332
   4   2p3/2  1/2  -2   7     -40.10761154        11728.652     0.333
   4   2p1/2  1/2   1   2     -40.74121030        61883.426    -0.332
   4   2p3/2  3/2  -2   2     -40.10760692        35186.610     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49225100       -29942.509    -1.000
   4   3s1/2  1/2  -1   3      -4.49220952        29942.466     1.000
                                                     -0.043     0.000

   4   3p3/2 -3/2  -2  14      -2.38510804        -4285.122    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509460        -1429.006    -0.333
   4   3p1/2 -1/2   1   5      -2.46180503        -7562.878     0.333
   4   3p3/2  1/2  -2   3      -2.38508116         1427.739     0.334
   4   3p1/2  1/2   1   3      -2.46181853         7564.155    -0.333
   4   3p3/2  3/2  -2   3      -2.38506772         4285.112     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.058
                                      (S)             0.058
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000005

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468979      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468984       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353097       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353102        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442197        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442199        -1182.105    -0.333
   5   2p1/2 -1/2   1   6      -4.00676830        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442201         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676828         6009.286    -0.333
   5   2p3/2  3/2  -2   1      -3.97442203         3546.322     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    -355.64270427     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270423      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489515      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489518       154128.998     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28757848       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757848        -8615.342    -0.333
   6   2p1/2 -1/2   1   6     -31.71057047       -45067.313     0.332
   6   2p3/2  1/2  -2   2     -31.28757848         8615.342     0.333
   6   2p1/2  1/2   1   2     -31.71057047        45067.313    -0.332
   6   2p3/2  3/2  -2   1     -31.28757849        25846.026     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38749155       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749159        21248.817     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409883        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409883         -990.912    -0.333
   6   3p1/2 -1/2   1   5      -1.70232551        -5197.975     0.333
   6   3p3/2  1/2  -2   2      -1.65409883          990.912     0.333
   6   3p1/2  1/2   1   2      -1.70232551         5197.975    -0.333
   6   3p3/2  3/2  -2   1      -1.65409883         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008139     -2023733.521    -0.991
   7   1s1/2  1/2  -1   1    -392.05008137      2023733.521     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589020      -180158.035    -0.998
   7   2s1/2  1/2  -1   2     -43.00589352       180158.017     0.998
                                                     -0.018     0.000

   7   2p3/2 -3/2  -2   9     -35.60989698       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989785       -10091.958    -0.333
   7   2p1/2 -1/2   1   5     -36.13018876       -53013.340     0.332
   7   2p3/2  1/2  -2   6     -35.60989871        10092.043     0.333
   7   2p1/2  1/2   1   2     -36.13018791        53013.259    -0.332
   7   2p3/2  3/2  -2   2     -35.60989958        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958740       -25408.374    -1.000
   7   3s1/2  1/2  -1   3      -3.94959598        25408.380     1.000
                                                      0.006    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102311        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102589        -1201.257    -0.333
   7   3p1/2 -1/2   1   5      -2.09256021        -6330.686     0.333
   7   3p3/2  1/2  -2   3      -2.03102868         1201.533     0.333
   7   3p1/2  1/2   1   3      -2.09255741         6330.409    -0.333
   7   3p3/2  3/2  -2   3      -2.03103147         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.013
                                      (S)            -0.013
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632461     -2312161.613    -0.990
   8   1s1/2  1/2  -1   1    -430.21632473      2312161.609     0.990
                                                     -0.004     0.000

   8   2s1/2 -1/2  -1   7     -48.06094501      -209110.154    -0.998
   8   2s1/2  1/2  -1   2     -48.06096954       209110.018     0.998
                                                     -0.137     0.000

   8   2p3/2 -3/2  -2   9     -40.11562731       -35186.782    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563372       -11728.625    -0.333
   8   2p1/2 -1/2   1   5     -40.74923775       -61883.802     0.332
   8   2p3/2  1/2  -2   2     -40.11564012        11729.222     0.333
   8   2p1/2  1/2   1   2     -40.74923149        61883.229    -0.332
   8   2p3/2  3/2  -2   2     -40.11564653        35186.758     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49923865       -29950.320    -1.000
   8   3s1/2  1/2  -1   3      -4.49929622        29950.380     1.000
                                                      0.059    -0.000

   8   3p3/2 -3/2  -2  14      -2.39170176        -4287.196    -1.000
   8   3p3/2 -1/2  -2   3      -2.39172040        -1428.189    -0.334
   8   3p1/2 -1/2   1   5      -2.46850834        -7567.926     0.334
   8   3p3/2  1/2  -2   3      -2.39173905         1429.948     0.333
   8   3p1/2  1/2   1   3      -2.46848961         7566.155    -0.332
   8   3p3/2  3/2  -2   3      -2.39175771         4287.209     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.081
                                      (S)            -0.081
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000006


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125370
                  INT       -0.0318125370     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003554
                  INT       -0.0000003554     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000099
                  INT        0.0000000099     RAT   1.0000000016
 IT   2  charge   DNS       -0.0337274173
                  INT       -0.0337274173     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001633
                  INT        0.0000001633     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000002962
                  INT       -0.0000002962     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538606
                  INT       -0.0106538606     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000103004
                  INT       -0.0000103004     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002796
                  INT        0.0000002796     RAT   1.0000000001
 IT   4  charge   DNS        0.0087988684
                  INT        0.0087988684     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000176708
                  INT       -0.0000176708     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000478
                  INT        0.0000000478     RAT   1.0000000007
 IT   5  charge   DNS       -0.0323657112
                  INT       -0.0323657112     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002951
                  INT       -0.0000002951     RAT   1.0000000001
 IT   6  charge   DNS       -0.0455638861
                  INT       -0.0455638861     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000021085
                  INT       -0.0000021085     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001358
                  INT        0.0000001358     RAT   1.0000000003
 IT   7  charge   DNS       -0.0332388617
                  INT       -0.0332388617     RAT   1.0000000000
 IT   7  spin     DNS        0.0000038300
                  INT        0.0000038300     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002767
                  INT       -0.0000002767     RAT   1.0000000001
 IT   8  charge   DNS       -0.0135159130
                  INT       -0.0135159130     RAT   1.0000000000
 IT   8  spin     DNS        0.0000233181
                  INT        0.0000233181     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000007701
                  INT       -0.0000007701     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997561
 <SCF>:     TOTDOSEF    32.7680352559  TOTDOSEFX   32.7680352559

 <CHRDNS>:  TOTNOS       8.9999997561  DQ          -0.0000002439
 <CHRDNS>:  TOTDOS      32.7680352559  TOTDOSX     32.7680352559


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000024 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69817279


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0001   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7904   0.6737   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0019  -0.0000   0.00008 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0020  -0.0000   0.00008 -0.00000    -0.01 v+c   -0.00
 E_band         2.20318438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6291   0.7385   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0015  -0.0002   0.00004  0.00000     0.00 cor    0.02
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0016  -0.0002   0.00004  0.00000    -0.02 v+c    0.00
 E_band         2.85270071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.06
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0012  -0.0006  -0.00018  0.00001     0.00 cor    0.06
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0012  -0.0006  -0.00018  0.00001    -0.04 v+c    0.02
 E_band         3.49324372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6596   1.5402    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27273577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0011  -0.0000  -0.00005  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0011  -0.0000  -0.00005  0.00000     0.00 v+c    0.00
 E_band         2.17286580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0016   0.0001  -0.00004 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0017   0.0001  -0.00005 -0.00000     0.01 v+c   -0.00
 E_band         2.81791120 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.08
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0004   0.0008   0.00029 -0.00001    -0.01 cor   -0.08
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0004   0.0008   0.00029 -0.00001     0.04 v+c   -0.04
 E_band         3.46723417 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933122 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656579354000     
 <SCF>:   QEL    21.902800442704287     
 <SCF>:   QEL    22.996358664154691     
 <SCF>:   QEL    24.076338042189430     
 <SCF>:   QEL    13.003440711480977     
 <SCF>:   QEL    21.926225504663407     
 <SCF>:   QEL    23.018115586549477     
 <SCF>:   QEL    24.098704994088148     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  2.0466D-07     B =  2.7716D-07
     rms-error for type  2:  V =  2.1839D-07     B =  5.7836D-07
     rms-error for type  3:  V =  3.3493D-07     B =  9.3629D-07
     rms-error for type  4:  V =  1.1069D-07     B =  3.8276D-06
     rms-error for type  5:  V =  1.0560D-07     B =  2.4206D-07
     rms-error for type  6:  V =  1.0084D-07     B =  6.0261D-07
     rms-error for type  7:  V =  4.6699D-08     B =  1.6356D-06
     rms-error for type  8:  V =  1.5404D-07     B =  2.5830D-06
     iter. 114     average:  V =  3.3493D-07     B =  3.8276D-06

     execution time for last iteration        11.050 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 114 ERR 0.335E-06 0.383E-05 EF  0.69817  0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629376     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140402     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696205
          Ti     2  22   2  p  3/2     -31.273207     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037222     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207857     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107615     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115638     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169405      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169400       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390508       -23340.199    -1.000
   1   2s1/2  1/2  -1   1      -6.75390503        23340.199     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96470018        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470017        -1181.541    -0.333
   1   2p1/2 -1/2   1   6      -3.99702973        -6006.431     0.333
   1   2p3/2  1/2  -2   2      -3.96470015         1181.538     0.333
   1   2p1/2  1/2   1   2      -3.99702975         6006.435    -0.333
   1   2p3/2  3/2  -2   1      -3.96470013         3544.619     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    -355.62937557     -1761355.116    -0.992
   2   1s1/2  1/2  -1   1    -355.62937556      1761355.116     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040170      -154129.584    -0.999
   2   2s1/2  1/2  -1   1     -38.14040145       154129.586     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320672       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320665        -8615.447    -0.333
   2   2p1/2 -1/2   1   5     -31.69620469       -45067.857     0.332
   2   2p3/2  1/2  -2   2     -31.27320659         8615.440     0.333
   2   2p1/2  1/2   1   2     -31.69620476        45067.863    -0.332
   2   2p3/2  3/2  -2   1     -31.27320652        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650227       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650159        21229.492     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64410902        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410880         -989.442    -0.333
   2   3p1/2 -1/2   1   5      -1.69224470        -5190.385     0.333
   2   3p3/2  1/2  -2   2      -1.64410858          989.419     0.333
   2   3p1/2  1/2   1   2      -1.69224493         5190.408    -0.333
   2   3p3/2  3/2  -2   2      -1.64410836         2968.291     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    -392.03722227     -2023733.386    -0.991
   3   1s1/2  1/2  -1   1    -392.03722225      2023733.386     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268383      -180157.950    -0.998
   3   2s1/2  1/2  -1   2     -42.99268067       180157.968     0.998
                                                      0.017    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673358       -30276.076    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673275       -10092.066    -0.333
   3   2p1/2 -1/2   1   5     -36.11702369       -53013.400     0.332
   3   2p3/2  1/2  -2   6     -35.59673192        10091.985     0.333
   3   2p1/2  1/2   1   2     -36.11702450        53013.478    -0.332
   3   2p3/2  3/2  -2   2     -35.59673109        30276.079     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871669       -25393.664    -1.000
   3   3s1/2  1/2  -1   3      -3.93870848        25393.658     1.000
                                                     -0.005     0.000

   3   3p3/2 -3/2  -2  14      -2.02085167        -3600.610    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084899        -1200.335    -0.333
   3   3p1/2 -1/2   1   5      -2.08230458        -6324.332     0.333
   3   3p3/2  1/2  -2   3      -2.02084632         1200.071     0.333
   3   3p1/2  1/2   1   3      -2.08230726         6324.598    -0.333
   3   3p3/2  3/2  -2   3      -2.02084364         3600.608     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    -430.20785715     -2312160.133    -0.990
   4   1s1/2  1/2  -1   1    -430.20785706      2312160.135     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297445      -209109.365    -0.998
   4   2s1/2  1/2  -1   2     -48.05296134       209109.437     0.998
                                                      0.073    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761974       -35186.596    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761631       -11729.027    -0.333
   4   2p1/2 -1/2   1   5     -40.74120712       -61883.067     0.332
   4   2p3/2  1/2  -2   7     -40.10761289        11728.708     0.333
   4   2p1/2  1/2   1   2     -40.74121047        61883.374    -0.332
   4   2p3/2  3/2  -2   2     -40.10760946        35186.609     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49224567       -29942.504    -1.000
   4   3s1/2  1/2  -1   3      -4.49221489        29942.472     1.000
                                                     -0.032     0.000

   4   3p3/2 -3/2  -2  14      -2.38510286        -4285.121    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509289        -1428.843    -0.333
   4   3p1/2 -1/2   1   5      -2.46180679        -7563.043     0.333
   4   3p3/2  1/2  -2   3      -2.38508292         1427.903     0.334
   4   3p1/2  1/2   1   3      -2.46181681         7563.990    -0.333
   4   3p3/2  3/2  -2   3      -2.38507295         4285.114     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.043
                                      (S)             0.043
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468992      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468996       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353098       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353103        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442198        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442200        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676830        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442201         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676829         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442203         3546.322     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    -355.64270486     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270484      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489548      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489532       154129.000     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757882       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757878        -8615.344    -0.333
   6   2p1/2 -1/2   1   6     -31.71057073       -45067.311     0.332
   6   2p3/2  1/2  -2   2     -31.28757874         8615.340     0.333
   6   2p1/2  1/2   1   2     -31.71057077        45067.316    -0.332
   6   2p3/2  3/2  -2   1     -31.28757869        25846.026     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749183       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749134        21248.817     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409910        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409893         -990.921    -0.333
   6   3p1/2 -1/2   1   5      -1.70232543        -5197.966     0.333
   6   3p3/2  1/2  -2   2      -1.65409876          990.903     0.333
   6   3p1/2  1/2   1   2      -1.70232561         5197.984    -0.333
   6   3p3/2  3/2  -2   2      -1.65409858         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008212     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008211      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589080      -180158.035    -0.998
   7   2s1/2  1/2  -1   2     -43.00589355       180158.019     0.998
                                                     -0.015     0.000

   7   2p3/2 -3/2  -2   9     -35.60989756       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989828       -10091.966    -0.333
   7   2p1/2 -1/2   1   5     -36.13018906       -53013.333     0.332
   7   2p3/2  1/2  -2   6     -35.60989900        10092.036     0.333
   7   2p1/2  1/2   1   2     -36.13018835        53013.266    -0.332
   7   2p3/2  3/2  -2   2     -35.60989972        30276.001     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958815       -25408.375    -1.000
   7   3s1/2  1/2  -1   3      -3.94959526        25408.380     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102384        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102615        -1201.281    -0.333
   7   3p1/2 -1/2   1   5      -2.09255998        -6330.662     0.333
   7   3p3/2  1/2  -2   3      -2.03102846         1201.509     0.333
   7   3p1/2  1/2   1   2      -2.09255766         6330.433    -0.333
   7   3p3/2  3/2  -2   3      -2.03103077         3604.186     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    -430.21632591     -2312161.613    -0.990
   8   1s1/2  1/2  -1   1    -430.21632599      2312161.610     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.06094933      -209110.135    -0.998
   8   2s1/2  1/2  -1   2     -48.06096631       209110.040     0.998
                                                     -0.095     0.000

   8   2p3/2 -3/2  -2   9     -40.11563089       -35186.778    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563533       -11728.717    -0.333
   8   2p1/2 -1/2   1   5     -40.74923742       -61883.714     0.332
   8   2p3/2  1/2  -2   7     -40.11563976        11729.130     0.333
   8   2p1/2  1/2   1   2     -40.74923309        61883.318    -0.332
   8   2p3/2  3/2  -2   2     -40.11564420        35186.762     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49924752       -29950.330    -1.000
   8   3s1/2  1/2  -1   3      -4.49928739        29950.371     1.000
                                                      0.041    -0.000

   8   3p3/2 -3/2  -2  14      -2.39171038        -4287.198    -1.000
   8   3p3/2 -1/2  -2   3      -2.39172329        -1428.459    -0.334
   8   3p1/2 -1/2   1   5      -2.46850547        -7567.655     0.333
   8   3p3/2  1/2  -2   3      -2.39173621         1429.677     0.333
   8   3p1/2  1/2   1   3      -2.46849250         7566.428    -0.333
   8   3p3/2  3/2  -2   3      -2.39174913         4287.207     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.056
                                      (S)            -0.056
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000004


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125378
                  INT       -0.0318125378     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002382
                  INT       -0.0000002382     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000070
                  INT        0.0000000070     RAT   0.9999999958
 IT   2  charge   DNS       -0.0337274109
                  INT       -0.0337274109     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001469
                  INT        0.0000001469     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002054
                  INT       -0.0000002054     RAT   1.0000000001
 IT   3  charge   DNS       -0.0106538591
                  INT       -0.0106538591     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000073050
                  INT       -0.0000073050     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002032
                  INT        0.0000002032     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988666
                  INT        0.0087988666     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000127149
                  INT       -0.0000127149     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000303
                  INT        0.0000000303     RAT   1.0000000042
 IT   5  charge   DNS       -0.0323657115
                  INT       -0.0323657115     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002013
                  INT       -0.0000002013     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000003
                  INT        0.0000000003     RAT   1.0000000438
 IT   6  charge   DNS       -0.0455638842
                  INT       -0.0455638842     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000015122
                  INT       -0.0000015122     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001075
                  INT        0.0000001075     RAT   1.0000000001
 IT   7  charge   DNS       -0.0332388623
                  INT       -0.0332388623     RAT   1.0000000000
 IT   7  spin     DNS        0.0000030893
                  INT        0.0000030893     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002086
                  INT       -0.0000002086     RAT   0.9999999999
 IT   8  charge   DNS       -0.0135159155
                  INT       -0.0135159155     RAT   1.0000000000
 IT   8  spin     DNS        0.0000165084
                  INT        0.0000165084     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000005407
                  INT       -0.0000005407     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999500
 <SCF>:     TOTDOSEF    32.7680333880  TOTDOSEFX   32.7680333880

 <CHRDNS>:  TOTNOS       8.9999999500  DQ          -0.0000000500
 <CHRDNS>:  TOTDOS      32.7680333880  TOTDOSX     32.7680333880


 *******************************************************************************

 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    0.69817279


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28516599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7904   0.6737   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0014  -0.0000   0.00006 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0014  -0.0000   0.00006 -0.00000    -0.00 v+c   -0.00
 E_band         2.20318438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6291   0.7385   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0011  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0011  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.85270069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0009  -0.0004  -0.00014  0.00000     0.00 cor    0.04
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0009  -0.0004  -0.00014  0.00000    -0.03 v+c    0.02
 E_band         3.49324372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6596   1.5402    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034    0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27273579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0008  -0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0008  -0.0000  -0.00004  0.00000    -0.00 v+c    0.00
 E_band         2.17286582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0012   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0012   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.81791121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0003   0.0006   0.00020 -0.00001    -0.00 cor   -0.06
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0003   0.0006   0.00020 -0.00001     0.03 v+c   -0.03
 E_band         3.46723418 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933123 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656591677188     
 <SCF>:   QEL    21.902800435395218     
 <SCF>:   QEL    22.996358585083701     
 <SCF>:   QEL    24.076338035699667     
 <SCF>:   QEL    13.003440735987073     
 <SCF>:   QEL    21.926225538735409     
 <SCF>:   QEL    23.018115585774051     
 <SCF>:   QEL    24.098705000830549     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09871   0.09871   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  5.1120D-07     B =  1.0196D-07
     rms-error for type  2:  V =  2.7402D-07     B =  4.5622D-07
     rms-error for type  3:  V =  6.6083D-07     B =  9.7707D-07
     rms-error for type  4:  V =  5.4241D-07     B =  3.4512D-06
     rms-error for type  5:  V =  6.5952D-07     B =  1.6625D-07
     rms-error for type  6:  V =  3.0957D-07     B =  2.1673D-06
     rms-error for type  7:  V =  2.4227D-07     B =  1.9214D-06
     rms-error for type  8:  V =  2.2836D-07     B =  1.4050D-06
     iter. 115     average:  V =  6.6083D-07     B =  3.4512D-06

     execution time for last iteration        11.049 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 115 ERR 0.661E-06 0.345E-05 EF  0.69817  0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140402     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696205
          Ti     2  22   2  p  3/2     -31.273207     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037222     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207857     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115637     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169401      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169396       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390508       -23340.199    -1.000
   1   2s1/2  1/2  -1   1      -6.75390503        23340.199     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96470018        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470016        -1181.541    -0.333
   1   2p1/2 -1/2   1   6      -3.99702973        -6006.431     0.333
   1   2p3/2  1/2  -2   2      -3.96470014         1181.538     0.333
   1   2p1/2  1/2   1   2      -3.99702975         6006.435    -0.333
   1   2p3/2  3/2  -2   1      -3.96470012         3544.619     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    -355.62937541     -1761355.116    -0.992
   2   1s1/2  1/2  -1   1    -355.62937541      1761355.116     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040163      -154129.584    -0.999
   2   2s1/2  1/2  -1   1     -38.14040139       154129.585     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320665       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320658        -8615.447    -0.333
   2   2p1/2 -1/2   1   5     -31.69620462       -45067.857     0.332
   2   2p3/2  1/2  -2   2     -31.27320652         8615.440     0.333
   2   2p1/2  1/2   1   2     -31.69620469        45067.863    -0.332
   2   2p3/2  3/2  -2   1     -31.27320645        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650227       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650159        21229.492     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64410902        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410880         -989.442    -0.333
   2   3p1/2 -1/2   1   5      -1.69224471        -5190.385     0.333
   2   3p3/2  1/2  -2   2      -1.64410858          989.419     0.333
   2   3p1/2  1/2   1   2      -1.69224492         5190.408    -0.333
   2   3p3/2  3/2  -2   2      -1.64410837         2968.291     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    -392.03722208     -2023733.386    -0.991
   3   1s1/2  1/2  -1   1    -392.03722207      2023733.386     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268376      -180157.950    -0.998
   3   2s1/2  1/2  -1   2     -42.99268058       180157.967     0.998
                                                      0.018    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673350       -30276.075    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673266       -10092.066    -0.333
   3   2p1/2 -1/2   1   5     -36.11702359       -53013.400     0.332
   3   2p3/2  1/2  -2   6     -35.59673183        10091.985     0.333
   3   2p1/2  1/2   1   2     -36.11702441        53013.478    -0.332
   3   2p3/2  3/2  -2   2     -35.59673099        30276.078     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871671       -25393.664    -1.000
   3   3s1/2  1/2  -1   3      -3.93870846        25393.658     1.000
                                                     -0.006     0.000

   3   3p3/2 -3/2  -2  14      -2.02085169        -3600.610    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084900        -1200.336    -0.333
   3   3p1/2 -1/2   1   5      -2.08230457        -6324.332     0.333
   3   3p3/2  1/2  -2   3      -2.02084631         1200.070     0.333
   3   3p1/2  1/2   1   3      -2.08230726         6324.599    -0.333
   3   3p3/2  3/2  -2   3      -2.02084362         3600.608     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    -430.20785692     -2312160.133    -0.990
   4   1s1/2  1/2  -1   1    -430.20785684      2312160.135     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297441      -209109.364    -0.998
   4   2s1/2  1/2  -1   2     -48.05296119       209109.437     0.998
                                                      0.074    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761967       -35186.596    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761622       -11729.028    -0.333
   4   2p1/2 -1/2   1   5     -40.74120700       -61883.066     0.332
   4   2p3/2  1/2  -2   7     -40.10761276        11728.707     0.333
   4   2p1/2  1/2   1   2     -40.74121038        61883.375    -0.332
   4   2p3/2  3/2  -2   2     -40.10760931        35186.609     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49224579       -29942.504    -1.000
   4   3s1/2  1/2  -1   3      -4.49221477        29942.472     1.000
                                                     -0.032     0.000

   4   3p3/2 -3/2  -2  14      -2.38510298        -4285.121    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509293        -1428.846    -0.333
   4   3p1/2 -1/2   1   5      -2.46180675        -7563.039     0.333
   4   3p3/2  1/2  -2   3      -2.38508288         1427.899     0.334
   4   3p1/2  1/2   1   3      -2.46181685         7563.994    -0.333
   4   3p3/2  3/2  -2   3      -2.38507283         4285.114     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.043
                                      (S)             0.044
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468990      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468995       345274.323     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76353099       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353103        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442198        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442200        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676831        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442201         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676829         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442203         3546.322     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    -355.64270478     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270476      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489543      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489530       154129.000     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757878       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757874        -8615.344    -0.333
   6   2p1/2 -1/2   1   6     -31.71057069       -45067.312     0.332
   6   2p3/2  1/2  -2   2     -31.28757870         8615.340     0.333
   6   2p1/2  1/2   1   2     -31.71057073        45067.315    -0.332
   6   2p3/2  3/2  -2   1     -31.28757866        25846.026     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749180       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749137        21248.817     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409907        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409892         -990.920    -0.333
   6   3p1/2 -1/2   1   5      -1.70232544        -5197.967     0.333
   6   3p3/2  1/2  -2   2      -1.65409877          990.904     0.333
   6   3p1/2  1/2   1   2      -1.70232560         5197.983    -0.333
   6   3p3/2  3/2  -2   2      -1.65409861         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008201     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008200      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589074      -180158.034    -0.998
   7   2s1/2  1/2  -1   2     -43.00589352       180158.019     0.998
                                                     -0.015     0.000

   7   2p3/2 -3/2  -2   9     -35.60989750       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989823       -10091.965    -0.333
   7   2p1/2 -1/2   1   5     -36.13018901       -53013.334     0.332
   7   2p3/2  1/2  -2   6     -35.60989895        10092.036     0.333
   7   2p1/2  1/2   1   2     -36.13018830        53013.266    -0.332
   7   2p3/2  3/2  -2   2     -35.60989968        30276.001     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958812       -25408.375    -1.000
   7   3s1/2  1/2  -1   3      -3.94959529        25408.380     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102381        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102614        -1201.280    -0.333
   7   3p1/2 -1/2   1   5      -2.09255999        -6330.663     0.333
   7   3p3/2  1/2  -2   3      -2.03102847         1201.510     0.333
   7   3p1/2  1/2   1   3      -2.09255765         6330.432    -0.333
   7   3p3/2  3/2  -2   3      -2.03103080         3604.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.010
                                      (S)            -0.011
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632572     -2312161.613    -0.990
   8   1s1/2  1/2  -1   1    -430.21632580      2312161.610     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.06094922      -209110.135    -0.998
   8   2s1/2  1/2  -1   2     -48.06096626       209110.040     0.998
                                                     -0.095     0.000

   8   2p3/2 -3/2  -2   9     -40.11563078       -35186.778    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563523       -11728.716    -0.333
   8   2p1/2 -1/2   1   5     -40.74923734       -61883.715     0.332
   8   2p3/2  1/2  -2   7     -40.11563968        11729.131     0.333
   8   2p1/2  1/2   1   2     -40.74923299        61883.317    -0.332
   8   2p3/2  3/2  -2   2     -40.11564413        35186.762     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49924745       -29950.330    -1.000
   8   3s1/2  1/2  -1   3      -4.49928746        29950.371     1.000
                                                      0.041    -0.000

   8   3p3/2 -3/2  -2  14      -2.39171031        -4287.198    -1.000
   8   3p3/2 -1/2  -2   3      -2.39172327        -1428.457    -0.334
   8   3p1/2 -1/2   1   5      -2.46850550        -7567.657     0.333
   8   3p3/2  1/2  -2   3      -2.39173623         1429.679     0.333
   8   3p1/2  1/2   1   3      -2.46849248         7566.425    -0.333
   8   3p3/2  3/2  -2   3      -2.39174919         4287.207     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.056
                                      (S)            -0.057
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000004


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125382
                  INT       -0.0318125382     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002387
                  INT       -0.0000002387     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000070
                  INT        0.0000000070     RAT   0.9999999925
 IT   2  charge   DNS       -0.0337274081
                  INT       -0.0337274081     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001606
                  INT        0.0000001606     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002063
                  INT       -0.0000002063     RAT   0.9999999999
 IT   3  charge   DNS       -0.0106538574
                  INT       -0.0106538574     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000073339
                  INT       -0.0000073339     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002046
                  INT        0.0000002046     RAT   0.9999999999
 IT   4  charge   DNS        0.0087988660
                  INT        0.0087988660     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000127886
                  INT       -0.0000127886     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000305
                  INT        0.0000000305     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323657117
                  INT       -0.0323657117     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002014
                  INT       -0.0000002014     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000004
                  INT        0.0000000004     RAT   1.0000000507
 IT   6  charge   DNS       -0.0455638838
                  INT       -0.0455638838     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000015086
                  INT       -0.0000015086     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001080
                  INT        0.0000001080     RAT   0.9999999998
 IT   7  charge   DNS       -0.0332388623
                  INT       -0.0332388623     RAT   1.0000000000
 IT   7  spin     DNS        0.0000031166
                  INT        0.0000031166     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002095
                  INT       -0.0000002095     RAT   0.9999999999
 IT   8  charge   DNS       -0.0135159166
                  INT       -0.0135159166     RAT   1.0000000000
 IT   8  spin     DNS        0.0000165851
                  INT        0.0000165851     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000005429
                  INT       -0.0000005429     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000598
 <SCF>:     TOTDOSEF    32.7680324694  TOTDOSEFX   32.7680324694

 <CHRDNS>:  TOTNOS       9.0000000598  DQ           0.0000000598
 <CHRDNS>:  TOTDOS      32.7680324694  TOTDOSX     32.7680324694


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000006 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69817279


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6638   0.3310    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0001   0.0000  -0.00000 -0.00000    -0.01 v+c   -0.01
 E_band         1.28516598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7904   0.6737   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0014  -0.0000   0.00006 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0014  -0.0000   0.00006 -0.00000    -0.00 v+c   -0.00
 E_band         2.20318437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6291   0.7385   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0011  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0011  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.85270069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0010  -0.0004  -0.00014  0.00000     0.00 cor    0.04
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0010  -0.0004  -0.00014  0.00000    -0.03 v+c    0.02
 E_band         3.49324371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6596   1.5402    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034    0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27273578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0008  -0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0008  -0.0000  -0.00004  0.00000    -0.00 v+c    0.00
 E_band         2.17286582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0012   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0012   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.81791121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0003   0.0006   0.00020 -0.00001    -0.00 cor   -0.06
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0003   0.0006   0.00020 -0.00001     0.03 v+c   -0.03
 E_band         3.46723417 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933122 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656590417426     
 <SCF>:   QEL    21.902800436979810     
 <SCF>:   QEL    22.996358601262735     
 <SCF>:   QEL    24.076338027233760     
 <SCF>:   QEL    13.003440734258533     
 <SCF>:   QEL    21.926225540734325     
 <SCF>:   QEL    23.018115590621235     
 <SCF>:   QEL    24.098704988122069     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  3.9891D-07     B =  1.2074D-07
     rms-error for type  2:  V =  2.1468D-07     B =  4.7921D-07
     rms-error for type  3:  V =  4.4425D-07     B =  9.7441D-07
     rms-error for type  4:  V =  3.4955D-07     B =  3.4597D-06
     rms-error for type  5:  V =  5.1086D-07     B =  1.7874D-07
     rms-error for type  6:  V =  3.1081D-07     B =  2.0154D-06
     rms-error for type  7:  V =  1.5952D-07     B =  1.9308D-06
     rms-error for type  8:  V =  1.2344D-07     B =  1.4149D-06
     iter. 116     average:  V =  5.1086D-07     B =  3.4597D-06

     execution time for last iteration        11.055 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 116 ERR 0.511E-06 0.346E-05 EF  0.69817 -0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391694     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696205
          Ti     2  22   2  p  3/2     -31.273207     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037222     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207857     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115637     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169397      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169392       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390507       -23340.199    -1.000
   1   2s1/2  1/2  -1   1      -6.75390502        23340.199     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96470017        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470016        -1181.541    -0.333
   1   2p1/2 -1/2   1   6      -3.99702972        -6006.431     0.333
   1   2p3/2  1/2  -2   2      -3.96470014         1181.538     0.333
   1   2p1/2  1/2   1   2      -3.99702974         6006.435    -0.333
   1   2p3/2  3/2  -2   1      -3.96470012         3544.619     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    -355.62937533     -1761355.116    -0.992
   2   1s1/2  1/2  -1   1    -355.62937533      1761355.116     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040160      -154129.584    -0.999
   2   2s1/2  1/2  -1   1     -38.14040135       154129.585     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320661       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320654        -8615.447    -0.333
   2   2p1/2 -1/2   1   5     -31.69620458       -45067.856     0.332
   2   2p3/2  1/2  -2   2     -31.27320648         8615.440     0.333
   2   2p1/2  1/2   1   2     -31.69620464        45067.863    -0.332
   2   2p3/2  3/2  -2   1     -31.27320641        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650228       -21229.493    -1.000
   2   3s1/2  1/2  -1   2      -3.37650158        21229.492     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64410902        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410880         -989.442    -0.333
   2   3p1/2 -1/2   1   5      -1.69224470        -5190.385     0.333
   2   3p3/2  1/2  -2   2      -1.64410858          989.419     0.333
   2   3p1/2  1/2   1   2      -1.69224492         5190.408    -0.333
   2   3p3/2  3/2  -2   2      -1.64410835         2968.291     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    -392.03722200     -2023733.386    -0.991
   3   1s1/2  1/2  -1   1    -392.03722199      2023733.386     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268371      -180157.950    -0.998
   3   2s1/2  1/2  -1   2     -42.99268057       180157.967     0.998
                                                      0.017    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673344       -30276.075    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673262       -10092.066    -0.333
   3   2p1/2 -1/2   1   5     -36.11702356       -53013.400     0.332
   3   2p3/2  1/2  -2   6     -35.59673179        10091.985     0.333
   3   2p1/2  1/2   1   2     -36.11702437        53013.478    -0.332
   3   2p3/2  3/2  -2   2     -35.59673097        30276.078     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871666       -25393.664    -1.000
   3   3s1/2  1/2  -1   3      -3.93870850        25393.658     1.000
                                                     -0.005     0.000

   3   3p3/2 -3/2  -2  14      -2.02085164        -3600.610    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084898        -1200.335    -0.333
   3   3p1/2 -1/2   1   5      -2.08230458        -6324.333     0.333
   3   3p3/2  1/2  -2   3      -2.02084632         1200.072     0.333
   3   3p1/2  1/2   1   3      -2.08230725         6324.597    -0.333
   3   3p3/2  3/2  -2   3      -2.02084366         3600.608     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    -430.20785685     -2312160.133    -0.990
   4   1s1/2  1/2  -1   1    -430.20785676      2312160.135     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297425      -209109.365    -0.998
   4   2s1/2  1/2  -1   2     -48.05296128       209109.437     0.998
                                                      0.072    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761953       -35186.596    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761614       -11729.025    -0.333
   4   2p1/2 -1/2   1   5     -40.74120699       -61883.069     0.332
   4   2p3/2  1/2  -2   7     -40.10761275        11728.710     0.333
   4   2p1/2  1/2   1   2     -40.74121030        61883.372    -0.332
   4   2p3/2  3/2  -2   2     -40.10760937        35186.608     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49224549       -29942.504    -1.000
   4   3s1/2  1/2  -1   3      -4.49221507        29942.472     1.000
                                                     -0.031     0.000

   4   3p3/2 -3/2  -2  14      -2.38510269        -4285.121    -1.000
   4   3p3/2 -1/2  -2   3      -2.38509283        -1428.837    -0.333
   4   3p1/2 -1/2   1   5      -2.46180685        -7563.048     0.333
   4   3p3/2  1/2  -2   3      -2.38508297         1427.908     0.334
   4   3p1/2  1/2   1   3      -2.46181675         7563.985    -0.333
   4   3p3/2  3/2  -2   3      -2.38507312         4285.114     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.043
                                      (S)             0.043
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468991      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468995       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353099       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353103        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442199        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442200        -1182.106    -0.333
   5   2p1/2 -1/2   1   6      -4.00676831        -6009.290     0.333
   5   2p3/2  1/2  -2   2      -3.97442202         1182.109     0.333
   5   2p1/2  1/2   1   2      -4.00676829         6009.287    -0.333
   5   2p3/2  3/2  -2   1      -3.97442204         3546.322     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    -355.64270477     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270475      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489543      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489530       154129.000     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757877       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757873        -8615.344    -0.333
   6   2p1/2 -1/2   1   6     -31.71057069       -45067.312     0.332
   6   2p3/2  1/2  -2   2     -31.28757870         8615.340     0.333
   6   2p1/2  1/2   1   2     -31.71057072        45067.315    -0.332
   6   2p3/2  3/2  -2   1     -31.28757866        25846.026     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749180       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749138        21248.817     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409907        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409892         -990.920    -0.333
   6   3p1/2 -1/2   1   5      -1.70232545        -5197.968     0.333
   6   3p3/2  1/2  -2   2      -1.65409877          990.904     0.333
   6   3p1/2  1/2   1   2      -1.70232559         5197.983    -0.333
   6   3p3/2  3/2  -2   2      -1.65409862         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008199     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008197      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589076      -180158.034    -0.998
   7   2s1/2  1/2  -1   2     -43.00589347       180158.019     0.998
                                                     -0.015     0.000

   7   2p3/2 -3/2  -2   9     -35.60989751       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989822       -10091.966    -0.333
   7   2p1/2 -1/2   1   5     -36.13018898       -53013.333     0.332
   7   2p3/2  1/2  -2   6     -35.60989893        10092.035     0.333
   7   2p1/2  1/2   1   2     -36.13018829        53013.266    -0.332
   7   2p3/2  3/2  -2   2     -35.60989963        30276.001     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94958821       -25408.375    -1.000
   7   3s1/2  1/2  -1   3      -3.94959521        25408.380     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102389        -3604.184    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102617        -1201.283    -0.333
   7   3p1/2 -1/2   1   5      -2.09255996        -6330.660     0.333
   7   3p3/2  1/2  -2   3      -2.03102844         1201.507     0.333
   7   3p1/2  1/2   1   2      -2.09255768         6330.434    -0.333
   7   3p3/2  3/2  -2   3      -2.03103072         3604.186     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    -430.21632570     -2312161.613    -0.990
   8   1s1/2  1/2  -1   1    -430.21632578      2312161.610     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.06094928      -209110.134    -0.998
   8   2s1/2  1/2  -1   2     -48.06096616       209110.040     0.998
                                                     -0.094     0.000

   8   2p3/2 -3/2  -2   9     -40.11563083       -35186.778    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563523       -11728.718    -0.333
   8   2p1/2 -1/2   1   5     -40.74923730       -61883.713     0.332
   8   2p3/2  1/2  -2   7     -40.11563964        11729.129     0.333
   8   2p1/2  1/2   1   2     -40.74923299        61883.319    -0.332
   8   2p3/2  3/2  -2   2     -40.11564405        35186.762     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49924765       -29950.330    -1.000
   8   3s1/2  1/2  -1   3      -4.49928726        29950.371     1.000
                                                      0.041    -0.000

   8   3p3/2 -3/2  -2  14      -2.39171050        -4287.198    -1.000
   8   3p3/2 -1/2  -2   3      -2.39172333        -1428.463    -0.334
   8   3p1/2 -1/2   1   5      -2.46850543        -7567.651     0.333
   8   3p3/2  1/2  -2   3      -2.39173616         1429.673     0.333
   8   3p1/2  1/2   1   3      -2.46849254         7566.432    -0.333
   8   3p3/2  3/2  -2   3      -2.39174900         4287.207     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.056
                                      (S)            -0.056
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000004


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0318125379
                  INT       -0.0318125379     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002377
                  INT       -0.0000002377     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000069
                  INT        0.0000000069     RAT   0.9999999915
 IT   2  charge   DNS       -0.0337274097
                  INT       -0.0337274097     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001479
                  INT        0.0000001479     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002042
                  INT       -0.0000002042     RAT   1.0000000000
 IT   3  charge   DNS       -0.0106538582
                  INT       -0.0106538582     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000072480
                  INT       -0.0000072480     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002014
                  INT        0.0000002014     RAT   1.0000000000
 IT   4  charge   DNS        0.0087988666
                  INT        0.0087988666     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000126007
                  INT       -0.0000126007     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000305
                  INT        0.0000000305     RAT   0.9999999995
 IT   5  charge   DNS       -0.0323657115
                  INT       -0.0323657115     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002002
                  INT       -0.0000002002     RAT   0.9999999999
 IT   5  orbital  DNS        0.0000000003
                  INT        0.0000000003     RAT   1.0000000654
 IT   6  charge   DNS       -0.0455638843
                  INT       -0.0455638843     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014969
                  INT       -0.0000014969     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001056
                  INT        0.0000001056     RAT   1.0000000001
 IT   7  charge   DNS       -0.0332388623
                  INT       -0.0332388623     RAT   1.0000000000
 IT   7  spin     DNS        0.0000030391
                  INT        0.0000030391     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002062
                  INT       -0.0000002062     RAT   1.0000000002
 IT   8  charge   DNS       -0.0135159161
                  INT       -0.0135159161     RAT   1.0000000000
 IT   8  spin     DNS        0.0000163732
                  INT        0.0000163732     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000005368
                  INT       -0.0000005368     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999979
 <SCF>:     TOTDOSEF    32.7680330949  TOTDOSEFX   32.7680330949

 <CHRDNS>:  TOTNOS       8.9999999979  DQ          -0.0000000021
 <CHRDNS>:  TOTDOS      32.7680330949  TOTDOSX     32.7680330949


 *******************************************************************************

 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    0.69817279


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6638   0.3310    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28516598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7904   0.6737   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0014  -0.0000   0.00006 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0014  -0.0000   0.00006 -0.00000    -0.00 v+c   -0.00
 E_band         2.20318437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6291   0.7385   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0011  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0011  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.85270069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0009  -0.0004  -0.00014  0.00000     0.00 cor    0.04
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0009  -0.0004  -0.00014  0.00000    -0.03 v+c    0.02
 E_band         3.49324372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6596   1.5402    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034    0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27273578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0008  -0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0008  -0.0000  -0.00004  0.00000    -0.00 v+c    0.00
 E_band         2.17286581 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0012   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0012   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.81791121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0003   0.0006   0.00020 -0.00001    -0.00 cor   -0.06
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0003   0.0006   0.00020 -0.00001     0.03 v+c   -0.03
 E_band         3.46723417 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933122 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656592009534     
 <SCF>:   QEL    21.902800437619298     
 <SCF>:   QEL    22.996358599563628     
 <SCF>:   QEL    24.076338032464381     
 <SCF>:   QEL    13.003440731830743     
 <SCF>:   QEL    21.926225534590969     
 <SCF>:   QEL    23.018115590408193     
 <SCF>:   QEL    24.098704991765974     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812  -0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  3.4910D-07     B =  1.1088D-07
     rms-error for type  2:  V =  1.9476D-07     B =  4.2778D-07
     rms-error for type  3:  V =  4.7943D-07     B =  9.4589D-07
     rms-error for type  4:  V =  3.5560D-07     B =  3.3557D-06
     rms-error for type  5:  V =  4.5315D-07     B =  1.7617D-07
     rms-error for type  6:  V =  2.2948D-07     B =  1.9207D-06
     rms-error for type  7:  V =  1.4209D-07     B =  1.8747D-06
     rms-error for type  8:  V =  1.2137D-07     B =  1.4101D-06
     iter. 117     average:  V =  4.7943D-07     B =  3.3557D-06

     execution time for last iteration        11.051 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 117 ERR 0.479E-06 0.336E-05 EF  0.69817  0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391693     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037222     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207857     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115638     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169348      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169346       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390496       -23340.199    -1.000
   1   2s1/2  1/2  -1   1      -6.75390494        23340.199     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470005        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470004        -1181.540    -0.333
   1   2p1/2 -1/2   1   6      -3.99702962        -6006.432     0.333
   1   2p3/2  1/2  -2   2      -3.96470003         1181.539     0.333
   1   2p1/2  1/2   1   2      -3.99702963         6006.433    -0.333
   1   2p3/2  3/2  -2   1      -3.96470003         3544.619     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    -355.62937479     -1761355.115    -0.992
   2   1s1/2  1/2  -1   1    -355.62937479      1761355.115     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040127      -154129.584    -0.999
   2   2s1/2  1/2  -1   1     -38.14040109       154129.585     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320625       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320621        -8615.446    -0.333
   2   2p1/2 -1/2   1   6     -31.69620427       -45067.857     0.332
   2   2p3/2  1/2  -2   2     -31.27320616         8615.441     0.333
   2   2p1/2  1/2   1   2     -31.69620431        45067.862    -0.332
   2   2p3/2  3/2  -2   1     -31.27320612        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650214       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650165        21229.492     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64410890        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410874         -989.439    -0.333
   2   3p1/2 -1/2   1   5      -1.69224470        -5190.388     0.333
   2   3p3/2  1/2  -2   2      -1.64410858          989.422     0.333
   2   3p1/2  1/2   1   2      -1.69224486         5190.405    -0.333
   2   3p3/2  3/2  -2   2      -1.64410842         2968.291     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    -392.03722154     -2023733.386    -0.991
   3   1s1/2  1/2  -1   1    -392.03722154      2023733.386     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268249      -180157.955    -0.998
   3   2s1/2  1/2  -1   2     -42.99268128       180157.961     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673241       -30276.076    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673209       -10092.041    -0.333
   3   2p1/2 -1/2   1   5     -36.11702353       -53013.424     0.332
   3   2p3/2  1/2  -2   2     -35.59673177        10092.010     0.333
   3   2p1/2  1/2   1   2     -36.11702384        53013.454    -0.332
   3   2p3/2  3/2  -2   1     -35.59673145        30276.077     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871414       -25393.662    -1.000
   3   3s1/2  1/2  -1   2      -3.93871099        25393.660     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02084917        -3600.609    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084815        -1200.254    -0.333
   3   3p1/2 -1/2   1   5      -2.08230538        -6324.414     0.333
   3   3p3/2  1/2  -2   2      -2.02084712         1200.152     0.333
   3   3p1/2  1/2   1   2      -2.08230641         6324.516    -0.333
   3   3p3/2  3/2  -2   2      -2.02084610         3600.609     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785686     -2312160.134    -0.990
   4   1s1/2  1/2  -1   1    -430.20785684      2312160.135     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05297007      -209109.387    -0.998
   4   2s1/2  1/2  -1   2     -48.05296528       209109.414     0.998
                                                      0.027    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761624       -35186.600    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761499       -11728.926    -0.333
   4   2p1/2 -1/2   1   5     -40.74120795       -61883.164     0.332
   4   2p3/2  1/2  -2   6     -40.10761374        11728.809     0.333
   4   2p1/2  1/2   1   2     -40.74120917        61883.276    -0.332
   4   2p3/2  3/2  -2   2     -40.10761249        35186.605     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49223593       -29942.494    -1.000
   4   3s1/2  1/2  -1   3      -4.49222464        29942.483     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38509339        -4285.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38508973        -1428.545    -0.333
   4   3p1/2 -1/2   1   5      -2.46180996        -7563.343     0.333
   4   3p3/2  1/2  -2   3      -2.38508608         1428.200     0.333
   4   3p1/2  1/2   1   3      -2.46181364         7563.691    -0.333
   4   3p3/2  3/2  -2   3      -2.38508242         4285.116     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    -109.40468996      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468998       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353105       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353107        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442207        -3546.322    -1.000
   5   2p3/2 -1/2  -2   3      -3.97442207        -1182.107    -0.333
   5   2p1/2 -1/2   1   6      -4.00676837        -6009.289     0.333
   5   2p3/2  1/2  -2   2      -3.97442208         1182.108     0.333
   5   2p1/2  1/2   1   2      -4.00676837         6009.288    -0.333
   5   2p3/2  3/2  -2   1      -3.97442208         3546.322     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    -355.64270499     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270499      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489549      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489539       154129.000     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757884       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757882        -8615.343    -0.333
   6   2p1/2 -1/2   1   6     -31.71057078       -45067.312     0.332
   6   2p3/2  1/2  -2   2     -31.28757879         8615.341     0.333
   6   2p1/2  1/2   1   2     -31.71057081        45067.315    -0.332
   6   2p3/2  3/2  -2   1     -31.28757876        25846.026     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749176       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749144        21248.817     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65409901        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409891         -990.918    -0.333
   6   3p1/2 -1/2   1   5      -1.70232548        -5197.970     0.333
   6   3p3/2  1/2  -2   6      -1.65409880          990.906     0.333
   6   3p1/2  1/2   1   2      -1.70232558         5197.981    -0.333
   6   3p3/2  3/2  -2   2      -1.65409869         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008208     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008208      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589146      -180158.030    -0.998
   7   2s1/2  1/2  -1   2     -43.00589269       180158.023     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.60989807       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989839       -10091.985    -0.333
   7   2p1/2 -1/2   1   5     -36.13018877       -53013.315     0.332
   7   2p3/2  1/2  -2   2     -35.60989871        10092.016     0.333
   7   2p1/2  1/2   1   2     -36.13018845        53013.285    -0.332
   7   2p3/2  3/2  -2   1     -35.60989903        30276.001     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94959012       -25408.376    -1.000
   7   3s1/2  1/2  -1   2      -3.94959329        25408.379     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102575        -3604.185    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102679        -1201.344    -0.333
   7   3p1/2 -1/2   1   5      -2.09255934        -6330.599     0.333
   7   3p3/2  1/2  -2   2      -2.03102782         1201.446     0.333
   7   3p1/2  1/2   1   2      -2.09255830         6330.496    -0.333
   7   3p3/2  3/2  -2   2      -2.03102885         3604.185     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632629     -2312161.613    -0.990
   8   1s1/2  1/2  -1   1    -430.21632632      2312161.612     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06095465      -209110.106    -0.998
   8   2s1/2  1/2  -1   2     -48.06096102       209110.070     0.998
                                                     -0.035     0.000

   8   2p3/2 -3/2  -2   9     -40.11563509       -35186.773    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563676       -11728.846    -0.333
   8   2p1/2 -1/2   1   5     -40.74923612       -61883.591     0.332
   8   2p3/2  1/2  -2   6     -40.11563842        11729.001     0.333
   8   2p1/2  1/2   1   2     -40.74923449        61883.442    -0.332
   8   2p3/2  3/2  -2   2     -40.11564009        35186.768     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49926001       -29950.343    -1.000
   8   3s1/2  1/2  -1   3      -4.49927492        29950.358     1.000
                                                      0.016    -0.000

   8   3p3/2 -3/2  -2  14      -2.39172252        -4287.201    -1.000
   8   3p3/2 -1/2  -2   3      -2.39172735        -1428.840    -0.333
   8   3p1/2 -1/2   1   5      -2.46850142        -7567.271     0.333
   8   3p3/2  1/2  -2   3      -2.39173218         1429.295     0.333
   8   3p1/2  1/2   1   3      -2.46849657         7566.812    -0.333
   8   3p3/2  3/2  -2   3      -2.39173701         4287.204     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       -0.0318125376
                  INT       -0.0318125376     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000944
                  INT       -0.0000000944     RAT   0.9999999998
 IT   1  orbital  DNS        0.0000000028
                  INT        0.0000000028     RAT   0.9999999864
 IT   2  charge   DNS       -0.0337274100
                  INT       -0.0337274100     RAT   1.0000000000
 IT   2  spin     DNS        0.0000000232
                  INT        0.0000000232     RAT   1.0000000003
 IT   2  orbital  DNS       -0.0000000770
                  INT       -0.0000000770     RAT   1.0000000002
 IT   3  charge   DNS       -0.0106538585
                  INT       -0.0106538585     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000027567
                  INT       -0.0000027567     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000747
                  INT        0.0000000747     RAT   1.0000000001
 IT   4  charge   DNS        0.0087988693
                  INT        0.0087988693     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047664
                  INT       -0.0000047664     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000106
                  INT        0.0000000106     RAT   1.0000000037
 IT   5  charge   DNS       -0.0323657113
                  INT       -0.0323657113     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000778
                  INT       -0.0000000778     RAT   0.9999999998
 IT   6  charge   DNS       -0.0455638856
                  INT       -0.0455638856     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000006133
                  INT       -0.0000006133     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000409
                  INT        0.0000000409     RAT   1.0000000004
 IT   7  charge   DNS       -0.0332388613
                  INT       -0.0332388613     RAT   1.0000000000
 IT   7  spin     DNS        0.0000012241
                  INT        0.0000012241     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000856
                  INT       -0.0000000856     RAT   0.9999999997
 IT   8  charge   DNS       -0.0135159162
                  INT       -0.0135159162     RAT   1.0000000000
 IT   8  spin     DNS        0.0000061282
                  INT        0.0000061282     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002049
                  INT       -0.0000002049     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998716
 <SCF>:     TOTDOSEF    32.7680343953  TOTDOSEFX   32.7680343953

 <CHRDNS>:  TOTNOS       8.9999998716  DQ          -0.0000001284
 <CHRDNS>:  TOTDOS      32.7680343953  TOTDOSX     32.7680343953


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000013 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69817279


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6638   0.3310    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28516600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7904   0.6737   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0005  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0005  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.20318442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6291   0.7385   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.85270074 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0003  -0.0002  -0.00005  0.00000     0.00 cor    0.02
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0003  -0.0002  -0.00005  0.00000    -0.01 v+c    0.01
 E_band         3.49324372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6596   1.5402    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034    0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27273579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.17286582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0005   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81791123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0001   0.0002   0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0001   0.0002   0.00008 -0.00000     0.01 v+c   -0.01
 E_band         3.46723418 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933126 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656595927202     
 <SCF>:   QEL    21.902800503088930     
 <SCF>:   QEL    22.996358665145706     
 <SCF>:   QEL    24.076337974222032     
 <SCF>:   QEL    13.003440719944530     
 <SCF>:   QEL    21.926225501969434     
 <SCF>:   QEL    23.018115609849470     
 <SCF>:   QEL    24.098704974484345     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.1613D-07     B =  9.0707D-08
     rms-error for type  2:  V =  7.9207D-07     B =  2.5707D-07
     rms-error for type  3:  V =  2.4785D-07     B =  1.9062D-07
     rms-error for type  4:  V =  7.9182D-07     B =  1.7328D-06
     rms-error for type  5:  V =  1.3006D-07     B =  1.5398D-07
     rms-error for type  6:  V =  3.8655D-07     B =  9.5707D-07
     rms-error for type  7:  V =  2.8256D-07     B =  1.3889D-06
     rms-error for type  8:  V =  1.9701D-07     B =  4.3038D-07
     iter. 118     average:  V =  7.9207D-07     B =  1.7328D-06

     execution time for last iteration        11.046 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 118 ERR 0.792E-06 0.173E-05 EF  0.69817  0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391693     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037221     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207857     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741209
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115638     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169322      -345272.339    -0.997
   1   1s1/2  1/2  -1   1    -109.39169320       345272.339     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390490       -23340.198    -1.000
   1   2s1/2  1/2  -1   1      -6.75390488        23340.198     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96469999        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96469998        -1181.540    -0.333
   1   2p1/2 -1/2   1   6      -3.99702956        -6006.432     0.333
   1   2p3/2  1/2  -2   2      -3.96469997         1181.539     0.333
   1   2p1/2  1/2   1   2      -3.99702957         6006.433    -0.333
   1   2p3/2  3/2  -2   1      -3.96469996         3544.619     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    -355.62937456     -1761355.115    -0.992
   2   1s1/2  1/2  -1   1    -355.62937456      1761355.115     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040116      -154129.583    -0.999
   2   2s1/2  1/2  -1   1     -38.14040093       154129.585     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320613       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320607        -8615.447    -0.333
   2   2p1/2 -1/2   1   5     -31.69620411       -45067.857     0.332
   2   2p3/2  1/2  -2   2     -31.27320601         8615.441     0.333
   2   2p1/2  1/2   1   2     -31.69620417        45067.862    -0.332
   2   2p3/2  3/2  -2   1     -31.27320595        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650221       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650154        21229.492     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64410898        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410876         -989.442    -0.333
   2   3p1/2 -1/2   1   5      -1.69224466        -5190.385     0.333
   2   3p3/2  1/2  -2   2      -1.64410854          989.419     0.333
   2   3p1/2  1/2   1   2      -1.69224488         5190.408    -0.333
   2   3p3/2  3/2  -2   2      -1.64410832         2968.291     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    -392.03722138     -2023733.386    -0.991
   3   1s1/2  1/2  -1   1    -392.03722138      2023733.386     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268216      -180157.956    -0.998
   3   2s1/2  1/2  -1   2     -42.99268142       180157.960     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673212       -30276.076    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673192       -10092.035    -0.333
   3   2p1/2 -1/2   1   5     -36.11702348       -53013.430     0.332
   3   2p3/2  1/2  -2   2     -35.59673173        10092.016     0.333
   3   2p1/2  1/2   1   2     -36.11702367        53013.448    -0.332
   3   2p3/2  3/2  -2   1     -35.59673153        30276.077     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871352       -25393.661    -1.000
   3   3s1/2  1/2  -1   2      -3.93871159        25393.660     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02084857        -3600.609    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084794        -1200.234    -0.333
   3   3p1/2 -1/2   1   5      -2.08230558        -6324.434     0.333
   3   3p3/2  1/2  -2   2      -2.02084732         1200.172     0.333
   3   3p1/2  1/2   1   2      -2.08230621         6324.496    -0.333
   3   3p3/2  3/2  -2   2      -2.02084669         3600.609     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    -430.20785696     -2312160.134    -0.990
   4   1s1/2  1/2  -1   1    -430.20785695      2312160.135     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05296865      -209109.395    -0.998
   4   2s1/2  1/2  -1   2     -48.05296664       209109.406     0.998
                                                      0.011    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761513       -35186.601    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761461       -11728.892    -0.333
   4   2p1/2 -1/2   1   5     -40.74120829       -61883.197     0.332
   4   2p3/2  1/2  -2   2     -40.10761408        11728.843     0.333
   4   2p1/2  1/2   1   2     -40.74120880        61883.244    -0.332
   4   2p3/2  3/2  -2   2     -40.10761356        35186.603     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49223268       -29942.490    -1.000
   4   3s1/2  1/2  -1   2      -4.49222789        29942.486     1.000
                                                     -0.004     0.000

   4   3p3/2 -3/2  -2  14      -2.38509024        -4285.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38508869        -1428.446    -0.333
   4   3p1/2 -1/2   1   5      -2.46181102        -7563.443     0.333
   4   3p3/2  1/2  -2   2      -2.38508713         1428.299     0.333
   4   3p1/2  1/2   1   2      -2.46181258         7563.591    -0.333
   4   3p3/2  3/2  -2   2      -2.38508557         4285.117     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468999      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468999       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353109       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353109        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442212        -3546.322    -1.000
   5   2p3/2 -1/2  -2   1      -3.97442212        -1182.107    -0.333
   5   2p1/2 -1/2   1   4      -4.00676841        -6009.288     0.333
   5   2p3/2  1/2  -2   1      -3.97442212         1182.107     0.333
   5   2p1/2  1/2   1   1      -4.00676841         6009.288    -0.333
   5   2p3/2  3/2  -2   1      -3.97442211         3546.322     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:  0.00000017

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64270516     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270516      1761354.172     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489552      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489546       154129.000     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757889       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757888        -8615.343    -0.333
   6   2p1/2 -1/2   1   6     -31.71057085       -45067.313     0.332
   6   2p3/2  1/2  -2   2     -31.28757886         8615.341     0.333
   6   2p1/2  1/2   1   2     -31.71057087        45067.314    -0.332
   6   2p3/2  3/2  -2   1     -31.28757884        25846.026     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749170       -21248.818    -1.000
   6   3s1/2  1/2  -1   2      -3.38749152        21248.818     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65409895        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409889         -990.915    -0.333
   6   3p1/2 -1/2   1   5      -1.70232551        -5197.972     0.333
   6   3p3/2  1/2  -2   6      -1.65409883          990.909     0.333
   6   3p1/2  1/2   1   2      -1.70232557         5197.978    -0.333
   6   3p3/2  3/2  -2   2      -1.65409877         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008219     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008219      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589180      -180158.028    -0.998
   7   2s1/2  1/2  -1   2     -43.00589236       180158.025     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60989834       -30276.002    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989849       -10091.994    -0.333
   7   2p1/2 -1/2   1   5     -36.13018870       -53013.306     0.332
   7   2p3/2  1/2  -2   2     -35.60989863        10092.008     0.333
   7   2p1/2  1/2   1   2     -36.13018855        53013.293    -0.332
   7   2p3/2  3/2  -2   1     -35.60989878        30276.002     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94959099       -25408.377    -1.000
   7   3s1/2  1/2  -1   2      -3.94959242        25408.378     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102660        -3604.185    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102707        -1201.372    -0.333
   7   3p1/2 -1/2   1   5      -2.09255905        -6330.570     0.333
   7   3p3/2  1/2  -2   2      -2.03102753         1201.418     0.333
   7   3p1/2  1/2   1   2      -2.09255859         6330.524    -0.333
   7   3p3/2  3/2  -2   2      -2.03102800         3604.185     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (S)            -0.002
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632668     -2312161.613    -0.990
   8   1s1/2  1/2  -1   1    -430.21632671      2312161.613     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06095584      -209110.100    -0.998
   8   2s1/2  1/2  -1   2     -48.06096000       209110.077     0.998
                                                     -0.023     0.000

   8   2p3/2 -3/2  -2   9     -40.11563607       -35186.773    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563716       -11728.873    -0.333
   8   2p1/2 -1/2   1   5     -40.74923595       -61883.565     0.332
   8   2p3/2  1/2  -2   7     -40.11563825        11728.974     0.333
   8   2p1/2  1/2   1   2     -40.74923489        61883.468    -0.332
   8   2p3/2  3/2  -2   2     -40.11563934        35186.769     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49926261       -29950.345    -1.000
   8   3s1/2  1/2  -1   3      -4.49927233        29950.356     1.000
                                                      0.011    -0.000

   8   3p3/2 -3/2  -2  14      -2.39172506        -4287.201    -1.000
   8   3p3/2 -1/2  -2   3      -2.39172820        -1428.919    -0.333
   8   3p1/2 -1/2   1   5      -2.46850058        -7567.191     0.333
   8   3p3/2  1/2  -2   3      -2.39173134         1429.216     0.333
   8   3p1/2  1/2   1   3      -2.46849742         7566.892    -0.333
   8   3p3/2  3/2  -2   3      -2.39173448         4287.204     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       -0.0318125377
                  INT       -0.0318125377     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000744
                  INT       -0.0000000744     RAT   1.0000000002
 IT   1  orbital  DNS        0.0000000018
                  INT        0.0000000018     RAT   0.9999999887
 IT   2  charge   DNS       -0.0337274073
                  INT       -0.0337274073     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001014
                  INT       -0.0000001014     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000494
                  INT       -0.0000000494     RAT   1.0000000003
 IT   3  charge   DNS       -0.0106538573
                  INT       -0.0106538573     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000016632
                  INT       -0.0000016632     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000365
                  INT        0.0000000365     RAT   0.9999999995
 IT   4  charge   DNS        0.0087988695
                  INT        0.0087988695     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000025806
                  INT       -0.0000025806     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000080
                  INT        0.0000000080     RAT   1.0000000018
 IT   5  charge   DNS       -0.0323657115
                  INT       -0.0323657115     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000585
                  INT       -0.0000000585     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000005
                  INT       -0.0000000005     RAT   0.9999999812
 IT   6  charge   DNS       -0.0455638858
                  INT       -0.0455638858     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000004419
                  INT       -0.0000004419     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000155
                  INT        0.0000000155     RAT   1.0000000015
 IT   7  charge   DNS       -0.0332388611
                  INT       -0.0332388611     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004228
                  INT        0.0000004228     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000477
                  INT       -0.0000000477     RAT   1.0000000007
 IT   8  charge   DNS       -0.0135159176
                  INT       -0.0135159176     RAT   1.0000000000
 IT   8  spin     DNS        0.0000035593
                  INT        0.0000035593     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001284
                  INT       -0.0000001284     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999231
 <SCF>:     TOTDOSEF    32.7680338553  TOTDOSEFX   32.7680338553

 <CHRDNS>:  TOTNOS       8.9999999231  DQ          -0.0000000769
 <CHRDNS>:  TOTDOS      32.7680338553  TOTDOSX     32.7680338553


 *******************************************************************************

 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    0.69817279


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6638   0.3310    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28516600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7904   0.6737   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0003  -0.0000   0.00001 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0003  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.20318444 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6291   0.7385   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0002  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0003  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.85270076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0001  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0001  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.49324374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6596   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27273580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0001  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0001  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.17286582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0002   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81791125 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.2891   0.8041   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0001   0.0001   0.00005 -0.00000    -0.00 cor   -0.01
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0001   0.0001   0.00005 -0.00000     0.01 v+c   -0.01
 E_band         3.46723418 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933128 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656579606174     
 <SCF>:   QEL    21.902800536554604     
 <SCF>:   QEL    22.996358677162846     
 <SCF>:   QEL    24.076337977750729     
 <SCF>:   QEL    13.003440734138993     
 <SCF>:   QEL    21.926225490422659     
 <SCF>:   QEL    23.018115618453802     
 <SCF>:   QEL    24.098704958290259     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134   0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364  -0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  2.0190D-07     B =  2.0379D-07
     rms-error for type  2:  V =  1.2461D-06     B =  7.2370D-07
     rms-error for type  3:  V =  3.0730D-07     B =  3.5954D-07
     rms-error for type  4:  V =  8.1711D-07     B =  9.7011D-07
     rms-error for type  5:  V =  2.6203D-07     B =  2.5102D-07
     rms-error for type  6:  V =  6.6705D-07     B =  9.8985D-08
     rms-error for type  7:  V =  3.7500D-07     B =  8.5019D-07
     rms-error for type  8:  V =  3.3547D-07     B =  8.2395D-07
     iter. 119     average:  V =  1.2461D-06     B =  9.7011D-07

     execution time for last iteration        11.051 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 119 ERR 0.125E-05 0.970E-06 EF  0.69817  0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391693     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037221     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207857     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741208
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609899     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115638     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169327      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169325       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390492       -23340.198    -1.000
   1   2s1/2  1/2  -1   1      -6.75390489        23340.198     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470000        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470000        -1181.540    -0.333
   1   2p1/2 -1/2   1   6      -3.99702957        -6006.432     0.333
   1   2p3/2  1/2  -2   2      -3.96469999         1181.539     0.333
   1   2p1/2  1/2   1   2      -3.99702958         6006.433    -0.333
   1   2p3/2  3/2  -2   1      -3.96469998         3544.619     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    -355.62937455     -1761355.115    -0.992
   2   1s1/2  1/2  -1   1    -355.62937455      1761355.115     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040117      -154129.583    -0.999
   2   2s1/2  1/2  -1   1     -38.14040094       154129.585     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320614       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320608        -8615.447    -0.333
   2   2p1/2 -1/2   1   5     -31.69620412       -45067.856     0.332
   2   2p3/2  1/2  -2   2     -31.27320602         8615.441     0.333
   2   2p1/2  1/2   1   2     -31.69620418        45067.862    -0.332
   2   2p3/2  3/2  -2   1     -31.27320596        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650222       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650154        21229.492     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64410898        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410876         -989.442    -0.333
   2   3p1/2 -1/2   1   5      -1.69224466        -5190.385     0.333
   2   3p3/2  1/2  -2   2      -1.64410854          989.419     0.333
   2   3p1/2  1/2   1   2      -1.69224488         5190.408    -0.333
   2   3p3/2  3/2  -2   2      -1.64410832         2968.291     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    -392.03722135     -2023733.385    -0.991
   3   1s1/2  1/2  -1   1    -392.03722135      2023733.386     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268220      -180157.956    -0.998
   3   2s1/2  1/2  -1   2     -42.99268138       180157.960     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673214       -30276.076    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673193       -10092.036    -0.333
   3   2p1/2 -1/2   1   5     -36.11702347       -53013.429     0.332
   3   2p3/2  1/2  -2   2     -35.59673171        10092.015     0.333
   3   2p1/2  1/2   1   2     -36.11702368        53013.449    -0.332
   3   2p3/2  3/2  -2   1     -35.59673150        30276.077     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871362       -25393.661    -1.000
   3   3s1/2  1/2  -1   2      -3.93871150        25393.660     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02084867        -3600.609    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084798        -1200.237    -0.333
   3   3p1/2 -1/2   1   5      -2.08230555        -6324.431     0.333
   3   3p3/2  1/2  -2   2      -2.02084729         1200.169     0.333
   3   3p1/2  1/2   1   2      -2.08230624         6324.499    -0.333
   3   3p3/2  3/2  -2   2      -2.02084660         3600.609     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    -430.20785682     -2312160.134    -0.990
   4   1s1/2  1/2  -1   1    -430.20785681      2312160.135     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05296877      -209109.394    -0.998
   4   2s1/2  1/2  -1   2     -48.05296644       209109.407     0.998
                                                      0.013    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761520       -35186.601    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761460       -11728.896    -0.333
   4   2p1/2 -1/2   1   5     -40.74120819       -61883.193     0.332
   4   2p3/2  1/2  -2   2     -40.10761399        11728.839     0.333
   4   2p1/2  1/2   1   2     -40.74120879        61883.247    -0.332
   4   2p3/2  3/2  -2   2     -40.10761338        35186.603     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49223304       -29942.491    -1.000
   4   3s1/2  1/2  -1   3      -4.49222753        29942.486     1.000
                                                     -0.005     0.000

   4   3p3/2 -3/2  -2  14      -2.38509059        -4285.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38508880        -1428.457    -0.333
   4   3p1/2 -1/2   1   5      -2.46181090        -7563.432     0.333
   4   3p3/2  1/2  -2   2      -2.38508701         1428.288     0.333
   4   3p1/2  1/2   1   2      -2.46181270         7563.602    -0.333
   4   3p3/2  3/2  -2   2      -2.38508522         4285.117     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468998      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468998       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353108       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353109        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442211        -3546.322    -1.000
   5   2p3/2 -1/2  -2   1      -3.97442211        -1182.107    -0.333
   5   2p1/2 -1/2   1   4      -4.00676840        -6009.288     0.333
   5   2p3/2  1/2  -2   1      -3.97442211         1182.107     0.333
   5   2p1/2  1/2   1   1      -4.00676840         6009.288    -0.333
   5   2p3/2  3/2  -2   1      -3.97442211         3546.322     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:  0.00000017

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64270508     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270507      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489550      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489543       154129.000     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757887       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757885        -8615.343    -0.333
   6   2p1/2 -1/2   1   6     -31.71057082       -45067.313     0.332
   6   2p3/2  1/2  -2   2     -31.28757883         8615.341     0.333
   6   2p1/2  1/2   1   2     -31.71057084        45067.315    -0.332
   6   2p3/2  3/2  -2   1     -31.28757881        25846.026     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749172       -21248.818    -1.000
   6   3s1/2  1/2  -1   2      -3.38749150        21248.817     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65409897        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409890         -990.916    -0.333
   6   3p1/2 -1/2   1   5      -1.70232550        -5197.971     0.333
   6   3p3/2  1/2  -2   6      -1.65409882          990.908     0.333
   6   3p1/2  1/2   1   2      -1.70232557         5197.979    -0.333
   6   3p3/2  3/2  -2   2      -1.65409875         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008212     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008211      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589176      -180158.028    -0.998
   7   2s1/2  1/2  -1   2     -43.00589236       180158.025     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60989830       -30276.002    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989846       -10091.993    -0.333
   7   2p1/2 -1/2   1   5     -36.13018868       -53013.307     0.332
   7   2p3/2  1/2  -2   2     -35.60989862        10092.008     0.333
   7   2p1/2  1/2   1   2     -36.13018852        53013.292    -0.332
   7   2p3/2  3/2  -2   1     -35.60989877        30276.002     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94959093       -25408.377    -1.000
   7   3s1/2  1/2  -1   2      -3.94959248        25408.378     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102654        -3604.185    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102705        -1201.370    -0.333
   7   3p1/2 -1/2   1   5      -2.09255907        -6330.573     0.333
   7   3p3/2  1/2  -2   2      -2.03102756         1201.420     0.333
   7   3p1/2  1/2   1   2      -2.09255857         6330.522    -0.333
   7   3p3/2  3/2  -2   2      -2.03102806         3604.185     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (S)            -0.002
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632650     -2312161.613    -0.990
   8   1s1/2  1/2  -1   1    -430.21632653      2312161.612     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06095557      -209110.101    -0.998
   8   2s1/2  1/2  -1   2     -48.06096016       209110.075     0.998
                                                     -0.026     0.000

   8   2p3/2 -3/2  -2   9     -40.11563583       -35186.773    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563703       -11728.868    -0.333
   8   2p1/2 -1/2   1   5     -40.74923593       -61883.570     0.332
   8   2p3/2  1/2  -2   6     -40.11563823        11728.979     0.333
   8   2p1/2  1/2   1   2     -40.74923476        61883.463    -0.332
   8   2p3/2  3/2  -2   2     -40.11563943        35186.768     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49926211       -29950.345    -1.000
   8   3s1/2  1/2  -1   3      -4.49927283        29950.356     1.000
                                                      0.012    -0.000

   8   3p3/2 -3/2  -2  14      -2.39172457        -4287.201    -1.000
   8   3p3/2 -1/2  -2   3      -2.39172803        -1428.904    -0.333
   8   3p1/2 -1/2   1   5      -2.46850074        -7567.206     0.333
   8   3p3/2  1/2  -2   3      -2.39173150         1429.231     0.333
   8   3p1/2  1/2   1   3      -2.46849726         7566.877    -0.333
   8   3p3/2  3/2  -2   3      -2.39173496         4287.204     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       -0.0318125382
                  INT       -0.0318125382     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000802
                  INT       -0.0000000802     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000020
                  INT        0.0000000020     RAT   1.0000000166
 IT   2  charge   DNS       -0.0337274046
                  INT       -0.0337274046     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001020
                  INT       -0.0000001020     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000545
                  INT       -0.0000000545     RAT   0.9999999998
 IT   3  charge   DNS       -0.0106538559
                  INT       -0.0106538559     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000018430
                  INT       -0.0000018430     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000413
                  INT        0.0000000413     RAT   1.0000000002
 IT   4  charge   DNS        0.0087988685
                  INT        0.0087988685     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000028837
                  INT       -0.0000028837     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000088
                  INT        0.0000000088     RAT   0.9999999968
 IT   5  charge   DNS       -0.0323657117
                  INT       -0.0323657117     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000638
                  INT       -0.0000000638     RAT   1.0000000003
 IT   5  orbital  DNS       -0.0000000005
                  INT       -0.0000000005     RAT   1.0000001156
 IT   6  charge   DNS       -0.0455638852
                  INT       -0.0455638852     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000004812
                  INT       -0.0000004812     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000181
                  INT        0.0000000181     RAT   0.9999999999
 IT   7  charge   DNS       -0.0332388615
                  INT       -0.0332388615     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004869
                  INT        0.0000004869     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000522
                  INT       -0.0000000522     RAT   1.0000000006
 IT   8  charge   DNS       -0.0135159186
                  INT       -0.0135159186     RAT   1.0000000000
 IT   8  spin     DNS        0.0000039669
                  INT        0.0000039669     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001416
                  INT       -0.0000001416     RAT   1.0000000009

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000479
 <SCF>:     TOTDOSEF    32.7680326758  TOTDOSEFX   32.7680326758

 <CHRDNS>:  TOTNOS       9.0000000479  DQ           0.0000000479
 <CHRDNS>:  TOTDOS      32.7680326758  TOTDOSX     32.7680326758


 *******************************************************************************

 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    0.69817279


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6638   0.3310    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28516599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7904   0.6737   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0003  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0004  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.20318443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6291   0.7385   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0003  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0003  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.85270075 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0001  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0001  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.49324374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6596   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27273579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.17286582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0003   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0003   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81791124 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0001   0.0001   0.00005 -0.00000    -0.00 cor   -0.01
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0001   0.0001   0.00005 -0.00000     0.01 v+c   -0.01
 E_band         3.46723418 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933127 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656582880390     
 <SCF>:   QEL    21.902800525357723     
 <SCF>:   QEL    22.996358670364859     
 <SCF>:   QEL    24.076337987797466     
 <SCF>:   QEL    13.003440730799380     
 <SCF>:   QEL    21.926225491701995     
 <SCF>:   QEL    23.018115612783376     
 <SCF>:   QEL    24.098704963281598     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720   0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634   0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344   0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377  -0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870  -0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.5954D-07     B =  1.9653D-07
     rms-error for type  2:  V =  1.0849D-06     B =  7.0318D-07
     rms-error for type  3:  V =  2.2579D-07     B =  2.9298D-07
     rms-error for type  4:  V =  6.7884D-07     B =  9.7419D-07
     rms-error for type  5:  V =  2.1359D-07     B =  2.3918D-07
     rms-error for type  6:  V =  6.0339D-07     B =  2.2045D-07
     rms-error for type  7:  V =  3.1530D-07     B =  8.3543D-07
     rms-error for type  8:  V =  2.8053D-07     B =  7.4074D-07
     iter. 120     average:  V =  1.0849D-06     B =  9.7419D-07

     execution time for last iteration        11.054 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 120 ERR 0.108E-05 0.974E-06 EF  0.69817 -0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.644

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.391693     2     2    core     -
          Al     1  13   2  s  1/2      -6.753905     2     4    core     -
          Al     1  13   2  p  1/2      -3.997030
          Al     1  13   2  p  3/2      -3.964700     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140401     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696204
          Ti     2  22   2  p  3/2     -31.273206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.376502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692245
          Ti     2  22   3  p  3/2      -1.644109     6    18    core     -

          V      3  23   1  s  1/2    -392.037221     2     2    core     -
          V      3  23   2  s  1/2     -42.992682     2     4    core     -
          V      3  23   2  p  1/2     -36.117024
          V      3  23   2  p  3/2     -35.596732     6    10    core     -
          V      3  23   3  s  1/2      -3.938713     2    12    core     -
          V      3  23   3  p  1/2      -2.082306
          V      3  23   3  p  3/2      -2.020848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207856     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052967     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741208
          Cr     4  24   2  p  3/2     -40.107614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492230     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461812
          Cr     4  24   3  p  3/2      -2.385088     6    18    core     -

          Al     5  13   1  s  1/2    -109.404690     2     2    core     -
          Al     5  13   2  s  1/2      -6.763531     2     4    core     -
          Al     5  13   2  p  1/2      -4.006768
          Al     5  13   2  p  3/2      -3.974422     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642705     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154895     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710571
          Ti     6  22   2  p  3/2     -31.287579     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387492     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702326
          Ti     6  22   3  p  3/2      -1.654099     6    18    core     -

          V      7  23   1  s  1/2    -392.050082     2     2    core     -
          V      7  23   2  s  1/2     -43.005892     2     4    core     -
          V      7  23   2  p  1/2     -36.130189
          V      7  23   2  p  3/2     -35.609898     6    10    core     -
          V      7  23   3  s  1/2      -3.949592     2    12    core     -
          V      7  23   3  p  1/2      -2.092559
          V      7  23   3  p  3/2      -2.031027     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749235
          Cr     8  24   2  p  3/2     -40.115637     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499267     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468499
          Cr     8  24   3  p  3/2      -2.391730     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39169338      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169336       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390495       -23340.199    -1.000
   1   2s1/2  1/2  -1   1      -6.75390493        23340.199     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470004        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470003        -1181.540    -0.333
   1   2p1/2 -1/2   1   6      -3.99702961        -6006.432     0.333
   1   2p3/2  1/2  -2   2      -3.96470003         1181.539     0.333
   1   2p1/2  1/2   1   2      -3.99702962         6006.433    -0.333
   1   2p3/2  3/2  -2   1      -3.96470002         3544.619     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    -355.62937450     -1761355.115    -0.992
   2   1s1/2  1/2  -1   1    -355.62937451      1761355.115     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040117      -154129.583    -0.999
   2   2s1/2  1/2  -1   1     -38.14040097       154129.584     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320613       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320608        -8615.446    -0.333
   2   2p1/2 -1/2   1   6     -31.69620413       -45067.857     0.332
   2   2p3/2  1/2  -2   2     -31.27320603         8615.441     0.333
   2   2p1/2  1/2   1   2     -31.69620418        45067.862    -0.332
   2   2p3/2  3/2  -2   1     -31.27320598        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650218       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650161        21229.492     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64410894        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410875         -989.440    -0.333
   2   3p1/2 -1/2   1   5      -1.69224469        -5190.387     0.333
   2   3p3/2  1/2  -2   2      -1.64410857          989.421     0.333
   2   3p1/2  1/2   1   2      -1.69224488         5190.406    -0.333
   2   3p3/2  3/2  -2   2      -1.64410838         2968.291     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    -392.03722123     -2023733.385    -0.991
   3   1s1/2  1/2  -1   1    -392.03722123      2023733.385     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268209      -180157.956    -0.998
   3   2s1/2  1/2  -1   2     -42.99268142       180157.960     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673204       -30276.076    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673187       -10092.034    -0.333
   3   2p1/2 -1/2   1   5     -36.11702344       -53013.431     0.332
   3   2p3/2  1/2  -2   2     -35.59673169        10092.017     0.333
   3   2p1/2  1/2   1   2     -36.11702362        53013.447    -0.332
   3   2p3/2  3/2  -2   1     -35.59673151        30276.077     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871343       -25393.661    -1.000
   3   3s1/2  1/2  -1   2      -3.93871168        25393.660     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02084849        -3600.609    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084792        -1200.231    -0.333
   3   3p1/2 -1/2   1   5      -2.08230561        -6324.437     0.333
   3   3p3/2  1/2  -2   2      -2.02084735         1200.175     0.333
   3   3p1/2  1/2   1   2      -2.08230618         6324.493    -0.333
   3   3p3/2  3/2  -2   2      -2.02084678         3600.609     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    -430.20785644     -2312160.134    -0.990
   4   1s1/2  1/2  -1   1    -430.20785644      2312160.134     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05296848      -209109.394    -0.998
   4   2s1/2  1/2  -1   2     -48.05296649       209109.406     0.998
                                                      0.011    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761492       -35186.601    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761440       -11728.892    -0.333
   4   2p1/2 -1/2   1   5     -40.74120808       -61883.197     0.332
   4   2p3/2  1/2  -2   2     -40.10761388        11728.843     0.333
   4   2p1/2  1/2   1   2     -40.74120859        61883.243    -0.332
   4   2p3/2  3/2  -2   2     -40.10761337        35186.603     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49223264       -29942.490    -1.000
   4   3s1/2  1/2  -1   2      -4.49222792        29942.486     1.000
                                                     -0.004     0.000

   4   3p3/2 -3/2  -2  14      -2.38509020        -4285.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38508867        -1428.445    -0.333
   4   3p1/2 -1/2   1   5      -2.46181103        -7563.444     0.333
   4   3p3/2  1/2  -2   2      -2.38508714         1428.300     0.333
   4   3p1/2  1/2   1   2      -2.46181257         7563.590    -0.333
   4   3p3/2  3/2  -2   2      -2.38508560         4285.117     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40468991      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468991       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353106       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353107        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442208        -3546.322    -1.000
   5   2p3/2 -1/2  -2   1      -3.97442208        -1182.107    -0.333
   5   2p1/2 -1/2   1   4      -4.00676837        -6009.288     0.333
   5   2p3/2  1/2  -2   1      -3.97442208         1182.107     0.333
   5   2p1/2  1/2   1   1      -4.00676837         6009.288    -0.333
   5   2p3/2  3/2  -2   1      -3.97442208         3546.322     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000014

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64270485     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270485      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489541      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489535       154128.999     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757876       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757875        -8615.343    -0.333
   6   2p1/2 -1/2   1   6     -31.71057072       -45067.313     0.332
   6   2p3/2  1/2  -2   2     -31.28757873         8615.341     0.333
   6   2p1/2  1/2   1   2     -31.71057074        45067.314    -0.332
   6   2p3/2  3/2  -2   1     -31.28757871        25846.026     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749170       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749151        21248.817     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65409896        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409889         -990.915    -0.333
   6   3p1/2 -1/2   1   5      -1.70232550        -5197.972     0.333
   6   3p3/2  1/2  -2   6      -1.65409882          990.909     0.333
   6   3p1/2  1/2   1   2      -1.70232557         5197.979    -0.333
   6   3p3/2  3/2  -2   2      -1.65409876         2972.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05008192     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008191      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589173      -180158.028    -0.998
   7   2s1/2  1/2  -1   2     -43.00589228       180158.025     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60989825       -30276.002    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989839       -10091.994    -0.333
   7   2p1/2 -1/2   1   5     -36.13018860       -53013.306     0.332
   7   2p3/2  1/2  -2   2     -35.60989854        10092.008     0.333
   7   2p1/2  1/2   1   2     -36.13018846        53013.293    -0.332
   7   2p3/2  3/2  -2   1     -35.60989868        30276.002     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94959099       -25408.377    -1.000
   7   3s1/2  1/2  -1   2      -3.94959242        25408.378     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102661        -3604.185    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102707        -1201.372    -0.333
   7   3p1/2 -1/2   1   5      -2.09255906        -6330.571     0.333
   7   3p3/2  1/2  -2   2      -2.03102754         1201.418     0.333
   7   3p1/2  1/2   1   2      -2.09255859         6330.524    -0.333
   7   3p3/2  3/2  -2   2      -2.03102800         3604.185     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (S)            -0.002
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21632601     -2312161.613    -0.990
   8   1s1/2  1/2  -1   1    -430.21632604      2312161.612     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06095581      -209110.098    -0.998
   8   2s1/2  1/2  -1   2     -48.06095959       209110.077     0.998
                                                     -0.021     0.000

   8   2p3/2 -3/2  -2   9     -40.11563596       -35186.772    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563694       -11728.878    -0.333
   8   2p1/2 -1/2   1   5     -40.74923563       -61883.560     0.332
   8   2p3/2  1/2  -2   7     -40.11563793        11728.969     0.333
   8   2p1/2  1/2   1   2     -40.74923467        61883.472    -0.332
   8   2p3/2  3/2  -2   2     -40.11563892        35186.769     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49926306       -29950.346    -1.000
   8   3s1/2  1/2  -1   3      -4.49927187        29950.355     1.000
                                                      0.010    -0.000

   8   3p3/2 -3/2  -2  14      -2.39172549        -4287.202    -1.000
   8   3p3/2 -1/2  -2   3      -2.39172834        -1428.933    -0.333
   8   3p1/2 -1/2   1   5      -2.46850043        -7567.177     0.333
   8   3p3/2  1/2  -2   3      -2.39173119         1429.202     0.333
   8   3p1/2  1/2   1   3      -2.46849756         7566.906    -0.333
   8   3p3/2  3/2  -2   3      -2.39173404         4287.204     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       -0.0318125385
                  INT       -0.0318125385     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000659
                  INT       -0.0000000659     RAT   0.9999999998
 IT   1  orbital  DNS        0.0000000017
                  INT        0.0000000017     RAT   0.9999999952
 IT   2  charge   DNS       -0.0337274038
                  INT       -0.0337274038     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000783
                  INT       -0.0000000783     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000450
                  INT       -0.0000000450     RAT   1.0000000002
 IT   3  charge   DNS       -0.0106538551
                  INT       -0.0106538551     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000015267
                  INT       -0.0000015267     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000345
                  INT        0.0000000345     RAT   0.9999999999
 IT   4  charge   DNS        0.0087988679
                  INT        0.0087988679     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000024196
                  INT       -0.0000024196     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000070
                  INT        0.0000000070     RAT   1.0000000063
 IT   5  charge   DNS       -0.0323657118
                  INT       -0.0323657118     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000522
                  INT       -0.0000000522     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000004
                  INT       -0.0000000004     RAT   0.9999999565
 IT   6  charge   DNS       -0.0455638848
                  INT       -0.0455638848     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003992
                  INT       -0.0000003992     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000158
                  INT        0.0000000158     RAT   0.9999999996
 IT   7  charge   DNS       -0.0332388622
                  INT       -0.0332388622     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004449
                  INT        0.0000004449     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000451
                  INT       -0.0000000451     RAT   0.9999999997
 IT   8  charge   DNS       -0.0135159190
                  INT       -0.0135159190     RAT   1.0000000000
 IT   8  spin     DNS        0.0000032891
                  INT        0.0000032891     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001173
                  INT       -0.0000001173     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001231
 <SCF>:     TOTDOSEF    32.7680321440  TOTDOSEFX   32.7680321440

 <CHRDNS>:  TOTNOS       9.0000001231  DQ           0.0000001231
 <CHRDNS>:  TOTDOS      32.7680321440  TOTDOSX     32.7680321440


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000012 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69817279


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1648   1.0504    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7073   1.5373    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6638   0.3310    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3821   0.0600    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.9180   2.9787    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28516599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2046   0.5624   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7904   0.6737   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2724   2.5999   -0.0003  -0.0000   0.00001 -0.00000    -0.00 cor    0.00
  f    0.4018   0.0668    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.6692   3.9028   -0.0003  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.20318441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6047   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6291   0.7385   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6060   3.5896   -0.0002  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3864   0.0636    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8212   4.9964   -0.0002  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.85270073 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.6367   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5782   0.7775   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6023   4.6015    0.0001  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3718   0.0607    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.7525   6.0763    0.0001  -0.0001  -0.00002  0.00000    -0.00 v+c    0.00
 E_band         3.49324373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0440    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6596   1.5402    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9488   0.3576   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3710   0.0617   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2089   3.0034   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27273578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5553    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4272   0.7100    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.3549   2.5929    0.0001  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4032   0.0680   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.4194   3.9262    0.0001  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.17286581 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5965    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3116   0.7705    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.8266   3.5863    0.0002   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3869   0.0649   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.7590   5.0181    0.0002   0.0000  -0.00000 -0.00000     0.00 v+c   -0.00
 E_band         2.81791122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2383   0.6260    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.2891   0.8041    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.0871   4.6066    0.0001   0.0001   0.00005 -0.00000    -0.00 cor   -0.01
  f    0.3716   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9861   6.0987    0.0001   0.0001   0.00004 -0.00000     0.01 v+c   -0.01
 E_band         3.46723417 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.7680   9.0000             0.0000           -0.00000
 E_band         4.88933124 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978656587593996     
 <SCF>:   QEL    21.902800498057694     
 <SCF>:   QEL    22.996358663987600     
 <SCF>:   QEL    24.076338006021881     
 <SCF>:   QEL    13.003440722769053     
 <SCF>:   QEL    21.926225497771608     
 <SCF>:   QEL    23.018115601460146     
 <SCF>:   QEL    24.098704970225590     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97866  -0.02134  -0.00000    1  -0.00403   0.00282
       2   721  22  21.90280  -0.09720  -0.00000    1  -0.00403   0.00282
       3   721  23  22.99636  -0.00364   0.00000    1  -0.00403   0.00282
       4   721  24  24.07634   0.07634  -0.00000    1  -0.00403   0.00282
       5   721  13  13.00344   0.00344  -0.00000    2   0.00403  -0.00282
       6   721  22  21.92623  -0.07377   0.00000    2   0.00403  -0.00282
       7   721  23  23.01812   0.01812   0.00000    2   0.00403  -0.00282
       8   721  24  24.09870   0.09870   0.00000    2   0.00403  -0.00282

     total energy       -3090.29943409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750715
 *******************************************************************************

     rms-error for type  1:  V =  1.5705D-07     B =  1.6134D-07
     rms-error for type  2:  V =  6.5415D-07     B =  6.3224D-07
     rms-error for type  3:  V =  1.7610D-07     B =  2.2658D-07
     rms-error for type  4:  V =  4.5241D-07     B =  8.2698D-07
     rms-error for type  5:  V =  2.2020D-07     B =  2.0709D-07
     rms-error for type  6:  V =  4.2153D-07     B =  2.5252D-07
     rms-error for type  7:  V =  1.7362D-07     B =  7.9662D-07
     rms-error for type  8:  V =  1.7946D-07     B =  6.0755D-07
     iter. 121     average:  V =  6.5415D-07     B =  8.2698D-07

     execution time for last iteration        11.049 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 121 ERR 0.654E-06 0.827E-06 EF  0.69817 -0.00000 D  32.768 M   0.0000  -0.0000
     ETOT      -3090.29943409    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       1427.654 sec
                         WALL      1437.586 sec

 *******************************************************************************
 *******************************************************************************

          program stopped regularly via STOP_REGULAR

